/15H2O/15-agua/water CONF241

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF241_orca
O	-0.703271	-3.377531	-0.782526
H	-2.243426	2.450130	1.909904
H	0.368594	1.652564	-1.532883
O	0.551717	-0.612052	2.930354
H	1.087694	0.218754	2.817923
O	0.455698	3.790401	2.634485
H	-0.323725	3.477592	2.121375
H	1.049841	-1.168823	3.535971
H	0.142571	3.815534	3.547268
O	-1.684993	2.883649	1.255529
H	-1.374415	2.156082	0.667031
O	1.159783	1.890046	-2.059892
H	1.333027	1.083761	-2.579876
O	-0.841652	0.938382	-0.459090
H	-0.304266	0.182732	-0.134110
H	-1.597168	0.517822	-0.933909
O	0.601698	-1.277202	0.309617
H	1.516229	-1.240578	-0.052383
H	0.667050	-1.151987	1.281703
O	2.985829	1.548899	-0.117835
H	2.328519	1.756569	-0.828900
H	3.731797	2.137639	-0.266683
O	-3.060181	-2.316554	0.330442
H	-3.902050	-2.702722	0.589201
H	-2.757639	-1.791931	1.101480
O	-2.224956	-0.587336	2.315096
H	-2.170932	0.130799	1.682217
H	-1.306080	-0.688096	2.613787
O	-2.823818	-0.415746	-1.725988
H	-3.029166	-1.054022	-1.017209
H	-2.223842	-0.909785	-2.312742
O	3.031192	-1.116117	-0.915137
H	2.618605	-1.028013	-1.793866
H	3.199136	-0.196318	-0.637933
O	1.542615	-0.635667	-3.248061
H	1.868738	-0.741320	-4.147293
H	0.691020	-1.126671	-3.210774
O	-0.830689	-1.937469	-3.037992
H	-0.783388	-2.545490	-2.255870
H	-1.058144	-2.496949	-3.787566
O	2.010932	1.553592	2.520326
H	2.340121	1.533555	1.602733
H	-1.591328	-3.212418	-0.421442
H	1.457402	2.364188	2.575761
H	-0.156014	-2.704609	-0.321642

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.982206
O1	H43	0.972774
H2	O10	0.963324
H3	O12	0.979855
O4	H5	0.995063
O4	H8	0.961714
O6	H9	0.965325
O6	H7	0.984191
O10	H11	0.985973
O12	H13	0.974932
O14	H15	0.982549
O14	H16	0.986473
O17	H19	0.982294
O17	H18	0.984252
O20	H22	0.961893
O20	H21	0.990352
O23	H25	0.980439
O23	H24	0.961678
O26	H28	0.971443
O26	H27	0.958735
O29	H31	0.973820
O29	H30	0.975670
O32	H34	0.975232
O32	H33	0.974759
O35	H36	0.962360
O35	H37	0.983712
O38	H40	0.962608
O38	H39	0.991787
O41	H42	0.975061
O41	H44	0.983125

Solvation input


CPCM Dielectric	-0.10538942Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34208438	Eh
Nuclear Repulsion	1459.31169957	Eh
Electronic Energy	-2603.65378396	Eh
One Electron Energy	-4488.73366271	Eh
Two Electron Energy	1885.07987876	Eh
Potential Energy	-2281.44817210	Eh
Kinetic Energy	1137.10608772	Eh
Virial Ratio	2.00636352

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63347	-0.23705	-0.87052
y	-1.61528	-0.22381	-1.83909
z	-0.07273	-0.06243	-0.13516
μ [Debye]			5.18323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34208438	Eh
Dispersion correction	-0.02067601	Eh
Final Single Point Energy	-1144.21788292	Eh
CPCM Dielectric	-0.10538942	Eh
Nuclear Repulsion	1459.31169957	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF241_orca
O	-0.704059	-3.378308	-0.783545
H	-2.242683	2.462351	1.910546
H	0.371323	1.646569	-1.536106
O	0.554756	-0.613211	2.929817
H	1.090757	0.218285	2.818249
O	0.451516	3.785722	2.636562
H	-0.335329	3.478066	2.129913
H	1.049684	-1.170203	3.538293
H	0.147573	3.818129	3.549267
O	-1.687885	2.885706	1.248179
H	-1.386019	2.150989	0.668549
O	1.161775	1.890006	-2.062675
H	1.337378	1.083989	-2.583025
O	-0.842048	0.939395	-0.455169
H	-0.305114	0.181892	-0.130987
H	-1.597360	0.518410	-0.931110
O	0.605009	-1.278767	0.310223
H	1.518871	-1.241841	-0.054064
H	0.672053	-1.155043	1.282309
O	2.987647	1.547979	-0.118808
H	2.327684	1.755946	-0.827737
H	3.731514	2.139205	-0.269460
O	-3.062349	-2.313742	0.329623
H	-3.904164	-2.699263	0.590761
H	-2.754457	-1.793409	1.101989
O	-2.220733	-0.598136	2.314943
H	-2.188802	0.140572	1.698369
H	-1.297018	-0.683645	2.608877
O	-2.825868	-0.412894	-1.727921
H	-3.031915	-1.051786	-1.019497
H	-2.224099	-0.907623	-2.313199
O	3.035160	-1.119707	-0.916201
H	2.617145	-1.027743	-1.792454
H	3.196895	-0.198965	-0.636045
O	1.544544	-0.638329	-3.251300
H	1.872591	-0.745804	-4.149124
H	0.690210	-1.125540	-3.216708
O	-0.832675	-1.937013	-3.038818
H	-0.772027	-2.545059	-2.256998
H	-1.059633	-2.497322	-3.787980
O	2.011885	1.554110	2.519808
H	2.338073	1.537605	1.600652
H	-1.592141	-3.210709	-0.422304
H	1.456273	2.362799	2.576567
H	-0.155288	-2.706376	-0.321668

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.982839
O1	H43	0.973280
H2	O10	0.962164
H3	O12	0.980485
O4	H5	0.995555
O4	H8	0.961996
O6	H9	0.962529
O6	H7	0.985125
O10	H11	0.983312
O12	H13	0.975328
O14	H15	0.983465
O14	H16	0.987038
O17	H19	0.982219
O17	H18	0.984486
O20	H22	0.962072
O20	H21	0.990647
O23	H25	0.980863
O23	H24	0.962015
O26	H28	0.973118
O26	H27	0.962742
O29	H31	0.974389
O29	H30	0.975963
O32	H34	0.975916
O32	H33	0.975199
O35	H36	0.961901
O35	H37	0.984103
O38	H40	0.962652
O38	H39	0.992291
O41	H42	0.975458
O41	H44	0.982804

Solvation input


CPCM Dielectric	-0.10577077Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34213150	Eh
Nuclear Repulsion	1458.74679686	Eh
Electronic Energy	-2603.08892837	Eh
One Electron Energy	-4487.63620781	Eh
Two Electron Energy	1884.54727944	Eh
Potential Energy	-2281.43617471	Eh
Kinetic Energy	1137.09404320	Eh
Virial Ratio	2.00637422

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65039	-0.23101	-0.88139
y	-1.57412	-0.21877	-1.79289
z	-0.03626	-0.05535	-0.09161
μ [Debye]			5.08341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3421315	Eh
Dispersion correction	-0.02065408	Eh
Final Single Point Energy	-1144.21803309	Eh
CPCM Dielectric	-0.10577077	Eh
Nuclear Repulsion	1458.74679686	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF241_orca
O	-0.702302	-3.377886	-0.784744
H	-2.246761	2.472912	1.911578
H	0.373393	1.642896	-1.537506
O	0.556968	-0.613083	2.929003
H	1.093855	0.218310	2.818046
O	0.445792	3.782622	2.639895
H	-0.340067	3.474568	2.131184
H	1.047348	-1.170161	3.541342
H	0.143452	3.816387	3.551665
O	-1.694311	2.890292	1.244188
H	-1.393082	2.151206	0.671538
O	1.162793	1.888871	-2.064956
H	1.337567	1.082872	-2.585910
O	-0.842653	0.939798	-0.451556
H	-0.306427	0.181055	-0.127825
H	-1.597275	0.518574	-0.928643
O	0.608258	-1.280125	0.310990
H	1.521573	-1.245697	-0.054752
H	0.676897	-1.157395	1.283009
O	2.987902	1.547028	-0.119393
H	2.330037	1.753944	-0.830575
H	3.731648	2.138526	-0.270468
O	-3.061926	-2.309337	0.329162
H	-3.903630	-2.693912	0.592706
H	-2.750615	-1.789378	1.101227
O	-2.215599	-0.609101	2.318619
H	-2.206243	0.146121	1.717874
H	-1.285898	-0.684503	2.600777
O	-2.827079	-0.409956	-1.730602
H	-3.033953	-1.047991	-1.021414
H	-2.224011	-0.906480	-2.313647
O	3.037969	-1.121376	-0.917097
H	2.619519	-1.027967	-1.793296
H	3.198563	-0.199564	-0.638436
O	1.547732	-0.640962	-3.254556
H	1.877601	-0.752031	-4.151112
H	0.694245	-1.129741	-3.219483
O	-0.831966	-1.936164	-3.040211
H	-0.780286	-2.543512	-2.257223
H	-1.060842	-2.494603	-3.790187
O	2.011898	1.555253	2.519688
H	2.337974	1.541014	1.600131
H	-1.590724	-3.209339	-0.423852
H	1.454609	2.362787	2.575948
H	-0.153291	-2.707484	-0.320520

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.983034
O1	H43	0.973625
H2	O10	0.961674
H3	O12	0.980744
O4	H5	0.995878
O4	H8	0.962168
O6	H9	0.961184
O6	H7	0.985524
O10	H11	0.982301
O12	H13	0.975486
O14	H15	0.983886
O14	H16	0.987166
O17	H19	0.982138
O17	H18	0.984427
O20	H22	0.962212
O20	H21	0.990646
O23	H25	0.981507
O23	H24	0.962195
O26	H28	0.974496
O26	H27	0.965061
O29	H31	0.974766
O29	H30	0.976132
O32	H34	0.976309
O32	H33	0.975474
O35	H36	0.961750
O35	H37	0.984162
O38	H40	0.962654
O38	H39	0.992276
O41	H42	0.975763
O41	H44	0.982775

Solvation input


CPCM Dielectric	-0.10613895Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34209054	Eh
Nuclear Repulsion	1458.24439128	Eh
Electronic Energy	-2602.58648182	Eh
One Electron Energy	-4486.65610548	Eh
Two Electron Energy	1884.06962366	Eh
Potential Energy	-2281.42561452	Eh
Kinetic Energy	1137.08352398	Eh
Virial Ratio	2.00638349

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66737	-0.22370	-0.89106
y	-1.55679	-0.21256	-1.76935
z	-0.02055	-0.04637	-0.06691
μ [Debye]			5.03832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34209054	Eh
Dispersion correction	-0.02063347	Eh
Final Single Point Energy	-1144.21808988	Eh
CPCM Dielectric	-0.10613895	Eh
Nuclear Repulsion	1458.24439128	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF241_orca
O	-0.703195	-3.377641	-0.786184
H	-2.254136	2.481325	1.912811
H	0.375139	1.640417	-1.538578
O	0.557639	-0.612446	2.927139
H	1.095229	0.218768	2.816622
O	0.439817	3.778594	2.641996
H	-0.346105	3.473008	2.132140
H	1.043268	-1.168690	3.544077
H	0.138822	3.814201	3.554139
O	-1.701740	2.894005	1.242406
H	-1.399436	2.151641	0.674703
O	1.163679	1.886614	-2.067096
H	1.337509	1.080390	-2.587982
O	-0.842079	0.939398	-0.448935
H	-0.306737	0.179953	-0.125658
H	-1.595972	0.518701	-0.927278
O	0.611578	-1.282802	0.310782
H	1.524533	-1.247609	-0.055529
H	0.680667	-1.160141	1.282724
O	2.988431	1.545498	-0.120559
H	2.330401	1.752557	-0.831463
H	3.731555	2.137622	-0.272599
O	-3.060458	-2.302690	0.329550
H	-3.901597	-2.686486	0.596028
H	-2.745221	-1.783174	1.101107
O	-2.211219	-0.616436	2.323459
H	-2.215527	0.147765	1.734824
H	-1.278064	-0.687587	2.597149
O	-2.828139	-0.406490	-1.732228
H	-3.035153	-1.044202	-1.022779
H	-2.224958	-0.903861	-2.314495
O	3.040862	-1.123348	-0.918777
H	2.622546	-1.028954	-1.795032
H	3.200648	-0.201125	-0.640564
O	1.550549	-0.644748	-3.257439
H	1.882565	-0.759120	-4.152850
H	0.695684	-1.131084	-3.223367
O	-0.833280	-1.934670	-3.040473
H	-0.775268	-2.542612	-2.258302
H	-1.063469	-2.492644	-3.790361
O	2.011893	1.555615	2.519270
H	2.337791	1.543108	1.599496
H	-1.590761	-3.206580	-0.424479
H	1.452431	2.361772	2.575706
H	-0.152075	-2.708516	-0.322500

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.983089
O1	H43	0.973584
H2	O10	0.961711
H3	O12	0.980683
O4	H5	0.996059
O4	H8	0.962214
O6	H9	0.961182
O6	H7	0.985398
O10	H11	0.982231
O12	H13	0.975467
O14	H15	0.983797
O14	H16	0.986992
O17	H19	0.982085
O17	H18	0.984332
O20	H22	0.962268
O20	H21	0.990586
O23	H25	0.982126
O23	H24	0.962198
O26	H28	0.975063
O26	H27	0.964631
O29	H31	0.974803
O29	H30	0.976140
O32	H34	0.976437
O32	H33	0.975562
O35	H36	0.961809
O35	H37	0.984113
O38	H40	0.962629
O38	H39	0.992346
O41	H42	0.975884
O41	H44	0.982890

Solvation input


CPCM Dielectric	-0.10625584Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34205809	Eh
Nuclear Repulsion	1457.93769114	Eh
Electronic Energy	-2602.27974923	Eh
One Electron Energy	-4486.05408764	Eh
Two Electron Energy	1883.77433841	Eh
Potential Energy	-2281.41739450	Eh
Kinetic Energy	1137.07533641	Eh
Virial Ratio	2.00639071

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66952	-0.21855	-0.88807
y	-1.53825	-0.20608	-1.74433
z	-0.00675	-0.03876	-0.04552
μ [Debye]			4.97663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34205809	Eh
Dispersion correction	-0.0206197	Eh
Final Single Point Energy	-1144.21812618	Eh
CPCM Dielectric	-0.10625584	Eh
Nuclear Repulsion	1457.93769114	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF241_orca
O	-0.703598	-3.376662	-0.787497
H	-2.262805	2.482236	1.913377
H	0.375432	1.638792	-1.540063
O	0.556277	-0.611854	2.925383
H	1.093373	0.219733	2.814571
O	0.434330	3.775242	2.643185
H	-0.352018	3.472097	2.133259
H	1.040458	-1.167051	3.544153
H	0.134123	3.810735	3.556244
O	-1.708942	2.894843	1.243930
H	-1.404342	2.153048	0.676367
O	1.163813	1.884073	-2.068776
H	1.338022	1.077797	-2.589194
O	-0.840834	0.939314	-0.447853
H	-0.305442	0.180137	-0.125278
H	-1.594640	0.519123	-0.926210
O	0.614673	-1.284939	0.309636
H	1.527671	-1.249055	-0.056321
H	0.683199	-1.161548	1.281503
O	2.988663	1.544373	-0.121699
H	2.330765	1.751084	-0.832697
H	3.731681	2.136444	-0.274309
O	-3.056490	-2.295853	0.331286
H	-3.897743	-2.679182	0.597662
H	-2.740951	-1.776305	1.103143
O	-2.209139	-0.616614	2.327737
H	-2.211116	0.146126	1.742156
H	-1.277306	-0.690173	2.603457
O	-2.828275	-0.403654	-1.732990
H	-3.034170	-1.040774	-1.022715
H	-2.225285	-0.901022	-2.315228
O	3.043845	-1.124723	-0.920616
H	2.625295	-1.031132	-1.796773
H	3.202874	-0.202415	-0.642660
O	1.553213	-0.647913	-3.259438
H	1.885248	-0.763806	-4.154740
H	0.698676	-1.134366	-3.224290
O	-0.833434	-1.933079	-3.041046
H	-0.778188	-2.541149	-2.258925
H	-1.065163	-2.490273	-3.791002
O	2.010770	1.555298	2.518537
H	2.337313	1.542822	1.599076
H	-1.590445	-3.205085	-0.424724
H	1.450652	2.361133	2.575012
H	-0.151396	-2.708513	-0.323982

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.982953
O1	H43	0.973417
H2	O10	0.961857
H3	O12	0.980431
O4	H5	0.996137
O4	H8	0.962056
O6	H9	0.961801
O6	H7	0.985020
O10	H11	0.982430
O12	H13	0.975328
O14	H15	0.983386
O14	H16	0.986716
O17	H19	0.982062
O17	H18	0.984265
O20	H22	0.962244
O20	H21	0.990493
O23	H25	0.982476
O23	H24	0.962083
O26	H28	0.974549
O26	H27	0.961604
O29	H31	0.974666
O29	H30	0.976117
O32	H34	0.976321
O32	H33	0.975497
O35	H36	0.961896
O35	H37	0.983923
O38	H40	0.962599
O38	H39	0.992227
O41	H42	0.975805
O41	H44	0.983001

Solvation input


CPCM Dielectric	-0.10618257Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34204785	Eh
Nuclear Repulsion	1457.90786832	Eh
Electronic Energy	-2602.24991617	Eh
One Electron Energy	-4486.00004392	Eh
Two Electron Energy	1883.75012775	Eh
Potential Energy	-2281.42928588	Eh
Kinetic Energy	1137.08723803	Eh
Virial Ratio	2.00638017

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67086	-0.21609	-0.88695
y	-1.53674	-0.19992	-1.73666
z	0.00109	-0.03416	-0.03307
μ [Debye]			4.95732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34204785	Eh
Dispersion correction	-0.02061545	Eh
Final Single Point Energy	-1144.2181501	Eh
CPCM Dielectric	-0.10618257	Eh
Nuclear Repulsion	1457.90786832	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF241_orca
O	-0.705346	-3.373361	-0.792480
H	-2.296525	2.486792	1.915057
H	0.377759	1.630948	-1.545001
O	0.554915	-0.609894	2.917832
H	1.091976	0.222226	2.808339
O	0.412392	3.762529	2.647678
H	-0.375555	3.466846	2.137695
H	1.029779	-1.161187	3.546816
H	0.114653	3.797219	3.562970
O	-1.737697	2.897129	1.247767
H	-1.424219	2.155351	0.684798
O	1.164785	1.873690	-2.075682
H	1.340613	1.067324	-2.594589
O	-0.836011	0.939420	-0.442528
H	-0.301057	0.180545	-0.122596
H	-1.588939	0.521943	-0.923003
O	0.626961	-1.293382	0.304706
H	1.539991	-1.256556	-0.060443
H	0.694026	-1.167965	1.276276
O	2.990201	1.539688	-0.126147
H	2.333439	1.743907	-0.838494
H	3.732738	2.131812	-0.280491
O	-3.043766	-2.270033	0.334380
H	-3.884666	-2.650942	0.604264
H	-2.721541	-1.754155	1.107441
O	-2.196245	-0.628824	2.341946
H	-2.217938	0.158762	1.793409
H	-1.263645	-0.692905	2.615592
O	-2.828216	-0.391633	-1.736136
H	-3.030947	-1.025673	-1.022113
H	-2.225973	-0.890170	-2.317505
O	3.056259	-1.130649	-0.927465
H	2.636018	-1.040148	-1.802949
H	3.212095	-0.207988	-0.650127
O	1.563870	-0.661448	-3.266499
H	1.897294	-0.783594	-4.160685
H	0.707567	-1.143609	-3.229993
O	-0.834672	-1.927165	-3.043636
H	-0.786328	-2.535674	-2.261718
H	-1.071941	-2.482210	-3.793361
O	2.006698	1.555789	2.515385
H	2.333565	1.543657	1.596329
H	-1.589993	-3.197511	-0.427400
H	1.440659	2.357850	2.572332
H	-0.148417	-2.709410	-0.329214

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.982658
O1	H43	0.973040
H2	O10	0.962258
H3	O12	0.979773
O4	H5	0.996417
O4	H8	0.961790
O6	H9	0.963126
O6	H7	0.984059
O10	H11	0.982567
O12	H13	0.974888
O14	H15	0.982051
O14	H16	0.985923
O17	H19	0.981924
O17	H18	0.984029
O20	H22	0.962182
O20	H21	0.990192
O23	H25	0.983658
O23	H24	0.961791
O26	H28	0.974028
O26	H27	0.960029
O29	H31	0.974282
O29	H30	0.976184
O32	H34	0.975963
O32	H33	0.975328
O35	H36	0.962112
O35	H37	0.983396
O38	H40	0.962527
O38	H39	0.991976
O41	H42	0.975527
O41	H44	0.983334

Solvation input


CPCM Dielectric	-0.10628848Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34197632	Eh
Nuclear Repulsion	1457.67535320	Eh
Electronic Energy	-2602.01732952	Eh
One Electron Energy	-4485.58097730	Eh
Two Electron Energy	1883.56364778	Eh
Potential Energy	-2281.43666291	Eh
Kinetic Energy	1137.09468659	Eh
Virial Ratio	2.00637351

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69400	-0.20571	-0.89971
y	-1.49677	-0.17717	-1.67395
z	0.05276	-0.01109	0.04168
μ [Debye]			4.83163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34197632	Eh
Dispersion correction	-0.0205929	Eh
Final Single Point Energy	-1144.21818909	Eh
CPCM Dielectric	-0.10628848	Eh
Nuclear Repulsion	1457.6753532	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF241_orca
O	-0.706542	-3.373481	-0.792375
H	-2.298936	2.486544	1.913205
H	0.378367	1.630923	-1.544543
O	0.556274	-0.611083	2.917941
H	1.092472	0.221665	2.808682
O	0.412129	3.763268	2.648081
H	-0.375574	3.465559	2.138315
H	1.032260	-1.161302	3.547059
H	0.113548	3.795408	3.562462
O	-1.737533	2.895912	1.247630
H	-1.424773	2.153391	0.685872
O	1.165379	1.873241	-2.075931
H	1.340841	1.066644	-2.594665
O	-0.835434	0.940691	-0.442801
H	-0.300380	0.181559	-0.123033
H	-1.588330	0.523505	-0.924051
O	0.626796	-1.293232	0.303985
H	1.540023	-1.256868	-0.060756
H	0.693460	-1.168275	1.275593
O	2.990617	1.539388	-0.126228
H	2.333570	1.743314	-0.838431
H	3.733090	2.131723	-0.280100
O	-3.043830	-2.269613	0.335026
H	-3.885042	-2.650643	0.604075
H	-2.722631	-1.753662	1.108299
O	-2.196833	-0.627268	2.344529
H	-2.220611	0.159185	1.792904
H	-1.261970	-0.692321	2.612755
O	-2.827231	-0.391319	-1.734698
H	-3.029318	-1.025582	-1.020525
H	-2.225702	-0.889647	-2.317100
O	3.056554	-1.130834	-0.927507
H	2.636537	-1.040671	-1.803148
H	3.212850	-0.208316	-0.649966
O	1.563607	-0.662008	-3.265593
H	1.896267	-0.782857	-4.160081
H	0.706230	-1.142607	-3.229748
O	-0.835213	-1.927153	-3.043897
H	-0.783049	-2.535764	-2.262141
H	-1.072111	-2.483022	-3.793153
O	2.005327	1.556452	2.514773
H	2.332796	1.543596	1.595950
H	-1.590705	-3.195814	-0.426557
H	1.439351	2.358397	2.571112
H	-0.147986	-2.709680	-0.330460

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.982844
O1	H43	0.973207
H2	O10	0.962157
H3	O12	0.980040
O4	H5	0.996451
O4	H8	0.961818
O6	H9	0.962432
O6	H7	0.984362
O10	H11	0.982206
O12	H13	0.974921
O14	H15	0.982250
O14	H16	0.986153
O17	H19	0.981876
O17	H18	0.984044
O20	H22	0.962187
O20	H21	0.990217
O23	H25	0.983527
O23	H24	0.961878
O26	H28	0.974754
O26	H27	0.960918
O29	H31	0.974351
O29	H30	0.976305
O32	H34	0.975959
O32	H33	0.975341
O35	H36	0.961965
O35	H37	0.983542
O38	H40	0.962546
O38	H39	0.992104
O41	H42	0.975519
O41	H44	0.983168

Solvation input


CPCM Dielectric	-0.10636911Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34195555	Eh
Nuclear Repulsion	1457.68094598	Eh
Electronic Energy	-2602.02290153	Eh
One Electron Energy	-4485.58419409	Eh
Two Electron Energy	1883.56129256	Eh
Potential Energy	-2281.43322781	Eh
Kinetic Energy	1137.09127226	Eh
Virial Ratio	2.00637652

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69384	-0.20681	-0.90065
y	-1.49953	-0.17858	-1.67811
z	0.04324	-0.01194	0.03130
μ [Debye]			4.84157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34195555	Eh
Dispersion correction	-0.02059465	Eh
Final Single Point Energy	-1144.21815105	Eh
CPCM Dielectric	-0.10636911	Eh
Nuclear Repulsion	1457.68094598	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF241_orca
O	-0.709280	-3.372581	-0.793650
H	-2.309900	2.488122	1.910310
H	0.380163	1.628424	-1.545290
O	0.559152	-0.613855	2.915857
H	1.094847	0.219525	2.807310
O	0.405900	3.759653	2.649075
H	-0.384991	3.463622	2.142126
H	1.033158	-1.160710	3.549787
H	0.108483	3.791161	3.562766
O	-1.745467	2.895220	1.246191
H	-1.430043	2.150490	0.689988
O	1.166978	1.870571	-2.077955
H	1.342377	1.063765	-2.596481
O	-0.832867	0.943780	-0.441952
H	-0.298121	0.183937	-0.122646
H	-1.586352	0.527372	-0.923730
O	0.629823	-1.294872	0.301262
H	1.543051	-1.258333	-0.063420
H	0.696373	-1.170637	1.272781
O	2.992043	1.537741	-0.127577
H	2.334649	1.740772	-0.839729
H	3.734429	2.130309	-0.281098
O	-3.042340	-2.263532	0.335166
H	-3.883631	-2.642987	0.606924
H	-2.716838	-1.749780	1.108334
O	-2.194278	-0.630551	2.349620
H	-2.226207	0.164250	1.806236
H	-1.256836	-0.689562	2.615185
O	-2.824500	-0.387429	-1.732842
H	-3.026020	-1.021052	-1.017505
H	-2.223557	-0.886255	-2.315635
O	3.060651	-1.132844	-0.929909
H	2.639451	-1.043056	-1.805096
H	3.215791	-0.210434	-0.651217
O	1.564762	-0.664263	-3.266006
H	1.897972	-0.788168	-4.159730
H	0.707400	-1.145148	-3.229202
O	-0.834986	-1.925979	-3.045456
H	-0.782954	-2.534968	-2.263760
H	-1.074242	-2.481508	-3.794319
O	2.001907	1.557377	2.512157
H	2.329284	1.545168	1.593292
H	-1.592327	-3.192104	-0.425639
H	1.433189	2.357099	2.568921
H	-0.147501	-2.710392	-0.332644

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.983167
O1	H43	0.973538
H2	O10	0.961960
H3	O12	0.980533
O4	H5	0.996631
O4	H8	0.962081
O6	H9	0.961395
O6	H7	0.984957
O10	H11	0.981569
O12	H13	0.974972
O14	H15	0.982482
O14	H16	0.986532
O17	H19	0.981689
O17	H18	0.984029
O20	H22	0.962207
O20	H21	0.990227
O23	H25	0.983708
O23	H24	0.962086
O26	H28	0.976117
O26	H27	0.963325
O29	H31	0.974478
O29	H30	0.976625
O32	H34	0.976001
O32	H33	0.975409
O35	H36	0.961834
O35	H37	0.983704
O38	H40	0.962627
O38	H39	0.992282
O41	H42	0.975519
O41	H44	0.982964

Solvation input


CPCM Dielectric	-0.10660383Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34204857	Eh
Nuclear Repulsion	1457.64208037	Eh
Electronic Energy	-2601.98412894	Eh
One Electron Energy	-4485.51842430	Eh
Two Electron Energy	1883.53429536	Eh
Potential Energy	-2281.42340094	Eh
Kinetic Energy	1137.08135237	Eh
Virial Ratio	2.00638538

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70243	-0.20998	-0.91242
y	-1.48822	-0.17743	-1.66566
z	0.06564	-0.00720	0.05844
μ [Debye]			4.82964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34204857	Eh
Dispersion correction	-0.0205915	Eh
Final Single Point Energy	-1144.21822506	Eh
CPCM Dielectric	-0.10660383	Eh
Nuclear Repulsion	1457.64208037	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF241_orca
O	-0.709876	-3.372008	-0.793763
H	-2.314972	2.490089	1.909645
H	0.380977	1.627594	-1.545505
O	0.559501	-0.614665	2.914828
H	1.094296	0.219321	2.806136
O	0.402339	3.758207	2.649839
H	-0.387481	3.461985	2.141610
H	1.033010	-1.160311	3.550162
H	0.104191	3.788135	3.563632
O	-1.749090	2.895895	1.245900
H	-1.433087	2.150421	0.690893
O	1.167583	1.869265	-2.078677
H	1.342589	1.062058	-2.596780
O	-0.831637	0.944478	-0.441031
H	-0.297190	0.184556	-0.121871
H	-1.584801	0.528043	-0.923302
O	0.631370	-1.295441	0.300416
H	1.544457	-1.259436	-0.064547
H	0.698447	-1.171896	1.271948
O	2.992477	1.537037	-0.128076
H	2.335765	1.739769	-0.840923
H	3.734869	2.129678	-0.281213
O	-3.040802	-2.260034	0.336732
H	-3.882272	-2.639877	0.607194
H	-2.716526	-1.746663	1.110706
O	-2.192801	-0.629831	2.353639
H	-2.225143	0.163321	1.809670
H	-1.254608	-0.691365	2.615222
O	-2.823286	-0.385654	-1.731995
H	-3.025092	-1.019521	-1.016921
H	-2.223022	-0.884741	-2.315205
O	3.062351	-1.133704	-0.930700
H	2.640793	-1.044146	-1.805740
H	3.217179	-0.211128	-0.652398
O	1.565653	-0.666366	-3.266093
H	1.899353	-0.790195	-4.159674
H	0.706371	-1.144093	-3.230940
O	-0.835308	-1.925613	-3.045674
H	-0.783099	-2.534684	-2.264074
H	-1.074865	-2.480986	-3.794544
O	2.000579	1.557431	2.511191
H	2.328503	1.545553	1.592508
H	-1.592987	-3.189954	-0.426689
H	1.431632	2.357108	2.568009
H	-0.147747	-2.710269	-0.332727

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.983078
O1	H43	0.973536
H2	O10	0.962007
H3	O12	0.980523
O4	H5	0.996671
O4	H8	0.962076
O6	H9	0.961668
O6	H7	0.984815
O10	H11	0.981643
O12	H13	0.975008
O14	H15	0.982333
O14	H16	0.986539
O17	H19	0.981650
O17	H18	0.983983
O20	H22	0.962195
O20	H21	0.990213
O23	H25	0.983738
O23	H24	0.962030
O26	H28	0.975919
O26	H27	0.962309
O29	H31	0.974443
O29	H30	0.976649
O32	H34	0.975997
O32	H33	0.975411
O35	H36	0.961861
O35	H37	0.983781
O38	H40	0.962618
O38	H39	0.992266
O41	H42	0.975527
O41	H44	0.983063

Solvation input


CPCM Dielectric	-0.10662984Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34205419	Eh
Nuclear Repulsion	1457.65577113	Eh
Electronic Energy	-2601.99782532	Eh
One Electron Energy	-4485.54829334	Eh
Two Electron Energy	1883.55046803	Eh
Potential Energy	-2281.42834453	Eh
Kinetic Energy	1137.08629034	Eh
Virial Ratio	2.00638101

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70631	-0.21016	-0.91648
y	-1.48962	-0.17668	-1.66630
z	0.05927	-0.00635	0.05293
μ [Debye]			4.83562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34205419	Eh
Dispersion correction	-0.02059093	Eh
Final Single Point Energy	-1144.21823433	Eh
CPCM Dielectric	-0.10662984	Eh
Nuclear Repulsion	1457.65577113	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF241_orca
O	-0.709876	-3.372008	-0.793763
H	-2.314972	2.490089	1.909645
H	0.380977	1.627594	-1.545505
O	0.559501	-0.614665	2.914828
H	1.094296	0.219321	2.806136
O	0.402339	3.758207	2.649839
H	-0.387481	3.461985	2.141610
H	1.033010	-1.160311	3.550162
H	0.104191	3.788135	3.563632
O	-1.749090	2.895895	1.245900
H	-1.433087	2.150421	0.690893
O	1.167583	1.869265	-2.078677
H	1.342589	1.062058	-2.596780
O	-0.831637	0.944478	-0.441031
H	-0.297190	0.184556	-0.121871
H	-1.584801	0.528043	-0.923302
O	0.631370	-1.295441	0.300416
H	1.544457	-1.259436	-0.064547
H	0.698447	-1.171896	1.271948
O	2.992477	1.537037	-0.128076
H	2.335765	1.739769	-0.840923
H	3.734869	2.129678	-0.281213
O	-3.040802	-2.260034	0.336732
H	-3.882272	-2.639877	0.607194
H	-2.716526	-1.746663	1.110706
O	-2.192801	-0.629831	2.353639
H	-2.225143	0.163321	1.809670
H	-1.254608	-0.691365	2.615222
O	-2.823286	-0.385654	-1.731995
H	-3.025092	-1.019521	-1.016921
H	-2.223022	-0.884741	-2.315205
O	3.062351	-1.133704	-0.930700
H	2.640793	-1.044146	-1.805740
H	3.217179	-0.211128	-0.652398
O	1.565653	-0.666366	-3.266093
H	1.899353	-0.790195	-4.159674
H	0.706371	-1.144093	-3.230940
O	-0.835308	-1.925613	-3.045674
H	-0.783099	-2.534684	-2.264074
H	-1.074865	-2.480986	-3.794544
O	2.000579	1.557431	2.511191
H	2.328503	1.545553	1.592508
H	-1.592987	-3.189954	-0.426689
H	1.431632	2.357108	2.568009
H	-0.147747	-2.710269	-0.332727

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.983078
O1	H43	0.973536
H2	O10	0.962007
H3	O12	0.980523
O4	H5	0.996671
O4	H8	0.962076
O6	H9	0.961668
O6	H7	0.984815
O10	H11	0.981643
O12	H13	0.975008
O14	H15	0.982333
O14	H16	0.986539
O17	H19	0.981650
O17	H18	0.983983
O20	H22	0.962195
O20	H21	0.990213
O23	H25	0.983738
O23	H24	0.962030
O26	H28	0.975919
O26	H27	0.962309
O29	H31	0.974443
O29	H30	0.976649
O32	H34	0.975997
O32	H33	0.975411
O35	H36	0.961861
O35	H37	0.983781
O38	H40	0.962618
O38	H39	0.992266
O41	H42	0.975527
O41	H44	0.983063

Solvation input


CPCM Dielectric	-0.10662962Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34204183	Eh
Nuclear Repulsion	1457.65577113	Eh
Electronic Energy	-2601.99781296	Eh
One Electron Energy	-4485.54757278	Eh
Two Electron Energy	1883.54975982	Eh
Potential Energy	-2281.42755747	Eh
Kinetic Energy	1137.08551564	Eh
Virial Ratio	2.00638169

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70631	-0.21016	-0.91648
y	-1.48962	-0.17663	-1.66625
z	0.05927	-0.00637	0.05291
μ [Debye]			4.83551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34204183	Eh
Dispersion correction	-0.02059093	Eh
Final Single Point Energy	-1144.21822197	Eh
CPCM Dielectric	-0.10662962	Eh
Nuclear Repulsion	1457.65577113	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF241_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496767
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances