/15H2O/15-agua/water CONF30

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF30_orca
O	1.643158	2.701893	-0.294594
H	-1.642078	3.528626	0.453772
H	-0.314120	5.075489	-0.143938
O	3.619044	-0.911394	0.197029
H	4.571053	-1.049706	0.198324
O	2.853725	0.257345	-2.142403
H	3.059853	1.181126	-1.958624
H	3.413628	-0.500574	-0.673618
H	1.895139	0.203841	-1.977296
O	-2.455432	2.969963	0.368896
H	-3.199133	3.580898	0.419068
O	-0.233356	4.434091	0.570193
H	0.472464	3.815677	0.267414
O	-2.415947	1.089653	-1.681047
H	-2.453504	1.821928	-1.035624
H	-2.832464	0.340558	-1.213387
O	-1.893151	-3.163704	-0.314864
H	-1.258823	-2.942963	-1.024315
H	-1.339429	-3.148603	0.486557
O	-2.551134	0.698543	1.967204
H	-2.537868	1.548809	1.485765
H	-2.935043	0.070981	1.326360
O	-3.400053	-0.973285	-0.098095
H	-4.321202	-1.244893	-0.159695
H	-2.863214	-1.801900	-0.180861
O	2.069893	-3.221677	-0.079436
H	2.655917	-2.450643	0.049267
H	1.518436	-2.987402	-0.848086
O	0.111361	0.262063	-1.213151
H	-0.789874	0.591936	-1.456631
H	0.075124	0.116610	-0.238695
O	0.078209	-2.851732	1.681214
H	0.242842	-3.312496	2.510771
H	0.857567	-3.042560	1.100372
O	-0.005879	-0.114036	1.506883
H	0.010118	-1.082796	1.649735
H	-0.913433	0.190232	1.748348
O	0.179911	-2.351483	-1.983544
H	0.152817	-1.390101	-1.769712
H	0.211290	-2.408527	-2.944001
O	2.434539	1.112844	1.803665
H	2.958601	0.451456	1.316975
H	1.100349	2.043517	-0.751776
H	1.544940	0.706637	1.843120
H	1.996815	2.204006	0.478185

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	H43	0.968047
O1	H45	0.984963
H2	O10	0.990380
H3	O12	0.963274
O4	H5	0.962005
O4	H8	0.984375
O6	H9	0.974172
O6	H7	0.964176
O10	H11	0.963769
O12	H13	0.986049
O14	H16	0.976389
O14	H15	0.976836
O17	H18	0.976944
O17	H19	0.974224
O20	H21	0.977196
O20	H22	0.975654
O23	H24	0.962331
O23	H25	0.990782
O26	H27	0.976976
O26	H28	0.974583
O29	H31	0.985918
O29	H30	0.990113
O32	H34	0.990551
O32	H33	0.963106
O35	H37	0.987187
O35	H36	0.979366
O38	H40	0.962661
O38	H39	0.985248
O41	H42	0.974137
O41	H44	0.978748

Solvation input


CPCM Dielectric	-0.09830171Eh
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	-1144.34642417	Eh
Nuclear Repulsion	1462.23802162	Eh
Electronic Energy	-2606.58444579	Eh
One Electron Energy	-4494.23306123	Eh
Two Electron Energy	1887.64861544	Eh
Potential Energy	-2281.40387433	Eh
Kinetic Energy	1137.05745016	Eh
Virial Ratio	2.00641038

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61012	0.11160	-0.49852
y	0.19227	-0.17861	0.01367
z	-1.34686	-0.23059	-1.57745
μ [Debye]			4.20516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34642417	Eh
Dispersion correction	-0.02089109	Eh
Final Single Point Energy	-1144.21981489	Eh
CPCM Dielectric	-0.09830171	Eh
Nuclear Repulsion	1462.23802162	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF30_orca
O	1.645363	2.708062	-0.293662
H	-1.641462	3.527373	0.455596
H	-0.311370	5.076391	-0.141733
O	3.617642	-0.911279	0.200024
H	4.570202	-1.049078	0.197085
O	2.850016	0.251983	-2.139775
H	3.063586	1.174858	-1.963823
H	3.408960	-0.501288	-0.670688
H	1.893927	0.207809	-1.969985
O	-2.455900	2.969931	0.370183
H	-3.198783	3.579790	0.418382
O	-0.235975	4.434249	0.571358
H	0.474480	3.816922	0.274121
O	-2.410108	1.088097	-1.680446
H	-2.452286	1.820483	-1.035026
H	-2.833959	0.341097	-1.214364
O	-1.892967	-3.165358	-0.314996
H	-1.260623	-2.941281	-1.024664
H	-1.337225	-3.150128	0.484858
O	-2.548888	0.696768	1.967468
H	-2.538011	1.547578	1.486977
H	-2.937451	0.071428	1.326214
O	-3.400123	-0.974282	-0.097966
H	-4.320602	-1.246495	-0.161303
H	-2.862065	-1.802978	-0.179147
O	2.066824	-3.220360	-0.079038
H	2.655361	-2.450118	0.044657
H	1.517638	-2.986859	-0.849570
O	0.112716	0.257360	-1.213720
H	-0.787613	0.589427	-1.455882
H	0.077512	0.114239	-0.239113
O	0.077443	-2.849401	1.681179
H	0.241164	-3.308387	2.511025
H	0.858045	-3.038983	1.101988
O	-0.006102	-0.113516	1.503747
H	0.010599	-1.082108	1.650024
H	-0.913051	0.190398	1.746291
O	0.178050	-2.353968	-1.984579
H	0.154143	-1.392600	-1.772108
H	0.210373	-2.411228	-2.944644
O	2.433477	1.115091	1.799493
H	2.958112	0.452085	1.315871
H	1.100735	2.052167	-0.752988
H	1.545066	0.707671	1.840772
H	1.994793	2.206665	0.477627

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	H43	0.968400
O1	H45	0.984067
H2	O10	0.990629
H3	O12	0.962564
O4	H5	0.962480
O4	H8	0.984774
O6	H9	0.972053
O6	H7	0.963467
O10	H11	0.962355
O12	H13	0.987010
O14	H16	0.977185
O14	H15	0.977106
O17	H19	0.974088
O17	H18	0.976575
O20	H21	0.977173
O20	H22	0.976339
O23	H25	0.991380
O23	H24	0.961974
O26	H27	0.977215
O26	H28	0.974601
O29	H31	0.985688
O29	H30	0.989699
O32	H34	0.990325
O32	H33	0.962350
O35	H36	0.979717
O35	H37	0.986787
O38	H40	0.962314
O38	H39	0.984857
O41	H42	0.974017
O41	H44	0.978248

Solvation input


CPCM Dielectric	-0.09806332Eh
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	-1144.34644725	Eh
Nuclear Repulsion	1462.56806210	Eh
Electronic Energy	-2606.91450935	Eh
One Electron Energy	-4494.90867931	Eh
Two Electron Energy	1887.99416996	Eh
Potential Energy	-2281.41915302	Eh
Kinetic Energy	1137.07270577	Eh
Virial Ratio	2.00639690

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60158	0.11360	-0.48798
y	0.20651	-0.17759	0.02892
z	-1.35016	-0.22934	-1.57950
μ [Debye]			4.20265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34644725	Eh
Dispersion correction	-0.02089851	Eh
Final Single Point Energy	-1144.21984369	Eh
CPCM Dielectric	-0.09806332	Eh
Nuclear Repulsion	1462.5680621	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF30_orca
O	1.647952	2.719450	-0.291424
H	-1.640313	3.527953	0.456275
H	-0.313707	5.080611	-0.129477
O	3.613659	-0.911211	0.203564
H	4.566682	-1.048382	0.198109
O	2.845564	0.243794	-2.135862
H	3.065305	1.166115	-1.967845
H	3.403918	-0.502264	-0.667964
H	1.891336	0.206288	-1.960138
O	-2.454801	2.969494	0.373036
H	-3.199087	3.576300	0.418108
O	-0.237670	4.433139	0.578133
H	0.476256	3.820570	0.276837
O	-2.403002	1.086846	-1.681090
H	-2.444170	1.816568	-1.032220
H	-2.825484	0.338991	-1.213933
O	-1.893313	-3.166108	-0.314317
H	-1.260522	-2.945404	-1.024383
H	-1.336516	-3.149755	0.484774
O	-2.547490	0.694306	1.969723
H	-2.537030	1.544180	1.487604
H	-2.934190	0.068631	1.326762
O	-3.399959	-0.974957	-0.097176
H	-4.319994	-1.247465	-0.162265
H	-2.861020	-1.803405	-0.181640
O	2.064075	-3.219949	-0.079807
H	2.649153	-2.447115	0.046026
H	1.515306	-2.983906	-0.850043
O	0.115775	0.250648	-1.215971
H	-0.784522	0.583381	-1.457746
H	0.080646	0.109628	-0.240932
O	0.077120	-2.843842	1.680350
H	0.239978	-3.300410	2.511098
H	0.854971	-3.038964	1.099225
O	-0.006623	-0.111806	1.498787
H	0.010852	-1.080555	1.646758
H	-0.913797	0.190773	1.742046
O	0.175927	-2.358647	-1.986851
H	0.149767	-1.397320	-1.775001
H	0.207820	-2.415333	-2.946753
O	2.432507	1.119380	1.794203
H	2.955892	0.455686	1.310048
H	1.103229	2.065591	-0.753346
H	1.543791	0.713544	1.834275
H	1.997392	2.213161	0.476156

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	H43	0.968311
O1	H45	0.983675
H2	O10	0.991058
H3	O12	0.962140
O4	H5	0.962860
O4	H8	0.985287
O6	H9	0.970998
O6	H7	0.962908
O10	H11	0.961357
O12	H13	0.987781
O14	H16	0.977760
O14	H15	0.977354
O17	H19	0.974083
O17	H18	0.976385
O20	H21	0.977156
O20	H22	0.976937
O23	H25	0.991925
O23	H24	0.961749
O26	H27	0.977457
O26	H28	0.974745
O29	H31	0.985810
O29	H30	0.989799
O32	H34	0.990369
O32	H33	0.961831
O35	H36	0.980141
O35	H37	0.986759
O38	H40	0.962103
O38	H39	0.984741
O41	H42	0.974078
O41	H44	0.977816

Solvation input


CPCM Dielectric	-0.09827185Eh
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	-1144.34651951	Eh
Nuclear Repulsion	1462.99807861	Eh
Electronic Energy	-2607.34459812	Eh
One Electron Energy	-4495.74291290	Eh
Two Electron Energy	1888.39831478	Eh
Potential Energy	-2281.42486712	Eh
Kinetic Energy	1137.07834761	Eh
Virial Ratio	2.00639197

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59722	0.11565	-0.48157
y	0.21360	-0.17693	0.03667
z	-1.36522	-0.22748	-1.59270
μ [Debye]			4.23036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34651951	Eh
Dispersion correction	-0.02091592	Eh
Final Single Point Energy	-1144.21988327	Eh
CPCM Dielectric	-0.09827185	Eh
Nuclear Repulsion	1462.99807861	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF30_orca
O	1.649751	2.729526	-0.291117
H	-1.638819	3.526715	0.461688
H	-0.314932	5.082319	-0.122530
O	3.609714	-0.911219	0.206331
H	4.562794	-1.047965	0.199952
O	2.841687	0.237434	-2.132306
H	3.067366	1.159614	-1.970935
H	3.399661	-0.503686	-0.666148
H	1.887092	0.205990	-1.954121
O	-2.453097	2.968172	0.373902
H	-3.198727	3.573541	0.417920
O	-0.239508	4.433555	0.584028
H	0.476126	3.822320	0.282942
O	-2.396129	1.084613	-1.680643
H	-2.439039	1.814410	-1.031875
H	-2.821657	0.338175	-1.213947
O	-1.894377	-3.167688	-0.314368
H	-1.262204	-2.946502	-1.024942
H	-1.336809	-3.150291	0.484267
O	-2.546322	0.691393	1.969691
H	-2.536965	1.541854	1.488504
H	-2.934701	0.067177	1.326184
O	-3.398833	-0.975772	-0.098116
H	-4.318979	-1.248046	-0.163403
H	-2.860308	-1.805021	-0.178205
O	2.060656	-3.219688	-0.079743
H	2.646905	-2.447154	0.043640
H	1.512532	-2.984537	-0.850945
O	0.119258	0.244366	-1.217798
H	-0.779940	0.580945	-1.459203
H	0.084413	0.106658	-0.241994
O	0.075209	-2.840439	1.679017
H	0.238096	-3.294559	2.511174
H	0.855629	-3.031951	1.099981
O	-0.006140	-0.110893	1.495141
H	0.010791	-1.079808	1.643615
H	-0.913384	0.191761	1.738787
O	0.173161	-2.363298	-1.988950
H	0.150622	-1.401744	-1.776721
H	0.205679	-2.419530	-2.948926
O	2.431534	1.124030	1.788593
H	2.955461	0.458844	1.306708
H	1.106309	2.076714	-0.755257
H	1.543423	0.717093	1.830383
H	1.998674	2.220784	0.475453

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	H43	0.967946
O1	H45	0.983969
H2	O10	0.991325
H3	O12	0.962189
O4	H5	0.962861
O4	H8	0.985609
O6	H9	0.971592
O6	H7	0.963010
O10	H11	0.961443
O12	H13	0.988126
O14	H16	0.977778
O14	H15	0.977417
O17	H19	0.974168
O17	H18	0.976464
O20	H21	0.977196
O20	H22	0.977029
O23	H25	0.992007
O23	H24	0.961803
O26	H27	0.977609
O26	H28	0.974930
O29	H31	0.986089
O29	H30	0.990010
O32	H34	0.990462
O32	H33	0.961895
O35	H36	0.980371
O35	H37	0.986942
O38	H40	0.962171
O38	H39	0.984954
O41	H42	0.974261
O41	H44	0.977796

Solvation input


CPCM Dielectric	-0.09820385Eh
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	-1144.34660722	Eh
Nuclear Repulsion	1463.36863573	Eh
Electronic Energy	-2607.71524296	Eh
One Electron Energy	-4496.49390849	Eh
Two Electron Energy	1888.77866553	Eh
Potential Energy	-2281.42330738	Eh
Kinetic Energy	1137.07670016	Eh
Virial Ratio	2.00639351

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58933	0.11560	-0.47373
y	0.22968	-0.17538	0.05430
z	-1.36114	-0.22553	-1.58667
μ [Debye]			4.21118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34660722	Eh
Dispersion correction	-0.02092743	Eh
Final Single Point Energy	-1144.21991542	Eh
CPCM Dielectric	-0.09820385	Eh
Nuclear Repulsion	1463.36863573	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF30_orca
O	1.654798	2.748218	-0.290741
H	-1.636986	3.524922	0.467506
H	-0.317454	5.088139	-0.104146
O	3.602231	-0.910684	0.211486
H	4.555134	-1.047335	0.202958
O	2.832349	0.225393	-2.125848
H	3.072796	1.147225	-1.979916
H	3.390355	-0.506467	-0.662821
H	1.876520	0.208691	-1.941115
O	-2.449580	2.963860	0.376602
H	-3.198278	3.566691	0.416742
O	-0.243077	4.433110	0.597263
H	0.476606	3.827090	0.294022
O	-2.383855	1.080540	-1.678673
H	-2.429180	1.810691	-1.030531
H	-2.815117	0.336302	-1.214155
O	-1.896515	-3.170890	-0.313076
H	-1.265616	-2.950732	-1.025552
H	-1.337901	-3.149637	0.484970
O	-2.544243	0.685898	1.969543
H	-2.536966	1.537658	1.490506
H	-2.935652	0.063725	1.326042
O	-3.395941	-0.977360	-0.098251
H	-4.316452	-1.248482	-0.166151
H	-2.858536	-1.807087	-0.179965
O	2.055025	-3.219217	-0.079121
H	2.641953	-2.446781	0.042680
H	1.508530	-2.987071	-0.852756
O	0.126263	0.232199	-1.222109
H	-0.770923	0.575550	-1.463354
H	0.092359	0.102381	-0.244559
O	0.072550	-2.831803	1.677188
H	0.234873	-3.282279	2.511836
H	0.851553	-3.028530	1.097366
O	-0.004306	-0.107622	1.487820
H	0.014942	-1.076561	1.638182
H	-0.912287	0.192748	1.733213
O	0.168349	-2.373014	-1.992012
H	0.149902	-1.410927	-1.779118
H	0.201795	-2.429131	-2.952202
O	2.430396	1.133816	1.779139
H	2.954690	0.465676	1.300984
H	1.113894	2.099196	-0.761656
H	1.542396	0.726336	1.822731
H	2.000286	2.233757	0.474745

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	H43	0.967247
O1	H45	0.984886
H2	O10	0.991647
H3	O12	0.962585
O4	H5	0.962689
O4	H8	0.986253
O6	H9	0.973660
O6	H7	0.963787
O10	H11	0.962063
O12	H13	0.988514
O14	H16	0.977576
O14	H15	0.977376
O17	H19	0.974361
O17	H18	0.976793
O20	H21	0.977254
O20	H22	0.976931
O23	H25	0.991932
O23	H24	0.962007
O26	H27	0.977741
O26	H28	0.975223
O29	H31	0.986715
O29	H30	0.990470
O32	H34	0.990828
O32	H33	0.962245
O35	H36	0.980725
O35	H37	0.987355
O38	H40	0.962410
O38	H39	0.985533
O41	H42	0.974642
O41	H44	0.978000

Solvation input


CPCM Dielectric	-0.09809409Eh
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	-1144.34678120	Eh
Nuclear Repulsion	1464.09064925	Eh
Electronic Energy	-2608.43743046	Eh
One Electron Energy	-4497.98332852	Eh
Two Electron Energy	1889.54589807	Eh
Potential Energy	-2281.42104603	Eh
Kinetic Energy	1137.07426482	Eh
Virial Ratio	2.00639581

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58402	0.11303	-0.47100
y	0.25876	-0.17178	0.08697
z	-1.37500	-0.22040	-1.59541
μ [Debye]			4.23400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3467812	Eh
Dispersion correction	-0.02094678	Eh
Final Single Point Energy	-1144.21996686	Eh
CPCM Dielectric	-0.09809409	Eh
Nuclear Repulsion	1464.09064925	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF30_orca
O	1.666771	2.787492	-0.287211
H	-1.634100	3.519910	0.483357
H	-0.326266	5.103368	-0.058585
O	3.585944	-0.909450	0.221418
H	4.538681	-1.045372	0.209193
O	2.808416	0.199319	-2.113938
H	3.083925	1.119368	-2.005990
H	3.369551	-0.510690	-0.655839
H	1.851316	0.218385	-1.911692
O	-2.442526	2.953530	0.381205
H	-3.196522	3.551542	0.413143
O	-0.250769	4.432355	0.628569
H	0.477008	3.840216	0.315400
O	-2.358552	1.074339	-1.676691
H	-2.406067	1.803428	-1.027698
H	-2.796054	0.330995	-1.217447
O	-1.901994	-3.177923	-0.310730
H	-1.273560	-2.962469	-1.027521
H	-1.341064	-3.149821	0.485880
O	-2.540890	0.675164	1.968710
H	-2.536660	1.529192	1.493499
H	-2.933490	0.054716	1.324516
O	-3.390722	-0.979553	-0.102212
H	-4.312011	-1.247737	-0.174226
H	-2.856412	-1.811917	-0.177802
O	2.044149	-3.220393	-0.077617
H	2.631365	-2.447744	0.042441
H	1.500148	-2.995380	-0.855572
O	0.140742	0.205129	-1.231631
H	-0.752077	0.562580	-1.472954
H	0.109613	0.094265	-0.250204
O	0.066097	-2.815744	1.671715
H	0.228403	-3.255704	2.512614
H	0.846845	-3.016885	1.094352
O	0.000118	-0.099750	1.473653
H	0.022916	-1.069040	1.626454
H	-0.909595	0.196442	1.720706
O	0.157819	-2.394719	-1.997465
H	0.146672	-1.431839	-1.782691
H	0.193734	-2.450434	-2.957876
O	2.427336	1.155452	1.761195
H	2.952645	0.482245	1.289881
H	1.133671	2.148384	-0.778135
H	1.539788	0.746366	1.807863
H	2.007351	2.256581	0.471628

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	H43	0.966261
O1	H45	0.986761
H2	O10	0.992358
H3	O12	0.963400
O4	H5	0.962461
O4	H8	0.987631
O6	H7	0.966462
O6	H9	0.978421
O10	H11	0.962885
O12	H13	0.989122
O14	H16	0.977176
O14	H15	0.977251
O17	H19	0.974690
O17	H18	0.977312
O20	H21	0.977347
O20	H22	0.976768
O23	H25	0.991983
O23	H24	0.962228
O26	H27	0.977867
O26	H28	0.975593
O29	H31	0.988159
O29	H30	0.991531
O32	H34	0.991652
O32	H33	0.962818
O35	H36	0.981525
O35	H37	0.988101
O38	H40	0.962696
O38	H39	0.986605
O41	H42	0.975343
O41	H44	0.978402

Solvation input


CPCM Dielectric	-0.09814055Eh
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	-1144.34699585	Eh
Nuclear Repulsion	1465.41488731	Eh
Electronic Energy	-2609.76188316	Eh
One Electron Energy	-4500.69059685	Eh
Two Electron Energy	1890.92871369	Eh
Potential Energy	-2281.39057243	Eh
Kinetic Energy	1137.04357658	Eh
Virial Ratio	2.00642317

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55279	0.10265	-0.45014
y	0.32667	-0.16260	0.16407
z	-1.39940	-0.20769	-1.60709
μ [Debye]			4.26257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34699585	Eh
Dispersion correction	-0.02098196	Eh
Final Single Point Energy	-1144.21999232	Eh
CPCM Dielectric	-0.09814055	Eh
Nuclear Repulsion	1465.41488731	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF30_orca
O	1.663107	2.771395	-0.287571
H	-1.635670	3.521174	0.477731
H	-0.324244	5.098746	-0.072966
O	3.592027	-0.909401	0.215761
H	4.544786	-1.045698	0.206205
O	2.816353	0.212471	-2.120759
H	3.073737	1.132147	-1.995108
H	3.377273	-0.508635	-0.660292
H	1.860386	0.212858	-1.926120
O	-2.445036	2.956462	0.378424
H	-3.196295	3.557020	0.413936
O	-0.247446	4.433289	0.618601
H	0.476090	3.836413	0.307069
O	-2.368852	1.077816	-1.678155
H	-2.414364	1.807356	-1.029535
H	-2.802368	0.333008	-1.217494
O	-1.900540	-3.175899	-0.310919
H	-1.271057	-2.959915	-1.026277
H	-1.340875	-3.149969	0.486401
O	-2.542460	0.680138	1.968081
H	-2.536688	1.533310	1.491453
H	-2.933064	0.057912	1.324470
O	-3.392666	-0.978251	-0.102118
H	-4.313908	-1.246576	-0.172289
H	-2.858083	-1.810081	-0.180411
O	2.049562	-3.221241	-0.077517
H	2.635963	-2.448499	0.044108
H	1.504027	-2.994758	-0.853518
O	0.135648	0.215273	-1.228062
H	-0.758399	0.567562	-1.470116
H	0.103096	0.097522	-0.248317
O	0.068602	-2.822683	1.673693
H	0.231510	-3.266277	2.512190
H	0.848433	-3.023169	1.095343
O	-0.000434	-0.101668	1.480421
H	0.020657	-1.070874	1.631323
H	-0.909606	0.196183	1.725880
O	0.161870	-2.387264	-1.994064
H	0.147134	-1.424804	-1.779858
H	0.197006	-2.443412	-2.954294
O	2.428810	1.147584	1.769632
H	2.953614	0.476888	1.295081
H	1.127902	2.129356	-0.772785
H	1.540994	0.739095	1.814904
H	2.005153	2.246323	0.473516

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	H43	0.966484
O1	H45	0.985875
H2	O10	0.991884
H3	O12	0.962806
O4	H5	0.962506
O4	H8	0.987016
O6	H7	0.963244
O6	H9	0.975581
O10	H11	0.962456
O12	H13	0.988341
O14	H16	0.977181
O14	H15	0.977245
O17	H19	0.974483
O17	H18	0.977054
O20	H21	0.977297
O20	H22	0.976715
O23	H25	0.991892
O23	H24	0.962086
O26	H27	0.977645
O26	H28	0.975234
O29	H31	0.987332
O29	H30	0.990968
O32	H34	0.991373
O32	H33	0.962493
O35	H36	0.981110
O35	H37	0.987704
O38	H40	0.962512
O38	H39	0.986119
O41	H42	0.974911
O41	H44	0.978330

Solvation input


CPCM Dielectric	-0.09814671Eh
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	-1144.34690331	Eh
Nuclear Repulsion	1464.77315200	Eh
Electronic Energy	-2609.12005531	Eh
One Electron Energy	-4499.36964133	Eh
Two Electron Energy	1890.24958602	Eh
Potential Energy	-2281.40800223	Eh
Kinetic Energy	1137.06109893	Eh
Virial Ratio	2.00640758

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56929	0.10502	-0.46427
y	0.29479	-0.16388	0.13091
z	-1.39059	-0.21078	-1.60137
μ [Debye]			4.25101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34690331	Eh
Dispersion correction	-0.02096326	Eh
Final Single Point Energy	-1144.22002166	Eh
CPCM Dielectric	-0.09814671	Eh
Nuclear Repulsion	1464.773152	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF30_orca
O	1.667280	2.779104	-0.285300
H	-1.635587	3.519476	0.481038
H	-0.327186	5.104189	-0.058255
O	3.588613	-0.908451	0.215900
H	4.541431	-1.044443	0.206269
O	2.808801	0.208708	-2.120688
H	3.071468	1.127811	-2.005107
H	3.372619	-0.508323	-0.660234
H	1.853577	0.215157	-1.922595
O	-2.443528	2.953474	0.378215
H	-3.195126	3.553487	0.411844
O	-0.248749	4.433817	0.628218
H	0.475604	3.840767	0.312183
O	-2.364159	1.077975	-1.679247
H	-2.408881	1.807117	-1.030077
H	-2.797992	0.332576	-1.219904
O	-1.902530	-3.178833	-0.309306
H	-1.273340	-2.965361	-1.025609
H	-1.342664	-3.150388	0.487758
O	-2.541743	0.678899	1.966719
H	-2.536551	1.532514	1.490800
H	-2.931521	0.056312	1.322951
O	-3.391492	-0.978458	-0.104959
H	-4.313194	-1.244784	-0.176033
H	-2.858604	-1.811416	-0.183226
O	2.049079	-3.223124	-0.076261
H	2.634253	-2.449598	0.045336
H	1.503507	-2.999141	-0.852783
O	0.138153	0.208373	-1.229871
H	-0.754033	0.564842	-1.472271
H	0.106508	0.095920	-0.249526
O	0.067586	-2.820176	1.672698
H	0.231277	-3.260817	2.512482
H	0.846809	-3.023591	1.094343
O	0.001805	-0.098669	1.479407
H	0.023157	-1.067979	1.629755
H	-0.907806	0.198211	1.724078
O	0.159539	-2.393541	-1.993574
H	0.145897	-1.431109	-1.778994
H	0.195458	-2.449640	-2.953682
O	2.428535	1.152339	1.767737
H	2.953215	0.481026	1.294110
H	1.134634	2.139938	-0.776554
H	1.540746	0.743702	1.813450
H	2.006814	2.250371	0.474435

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	H43	0.966217
O1	H45	0.985920
H2	O10	0.991816
H3	O12	0.962703
O4	H5	0.962522
O4	H8	0.987100
O6	H9	0.975569
O6	H7	0.962862
O10	H11	0.962313
O12	H13	0.988066
O14	H16	0.977152
O14	H15	0.977277
O17	H19	0.974459
O17	H18	0.977006
O20	H21	0.977335
O20	H22	0.976718
O23	H25	0.991925
O23	H24	0.962037
O26	H27	0.977526
O26	H28	0.975092
O29	H31	0.987281
O29	H30	0.990870
O32	H34	0.991494
O32	H33	0.962391
O35	H36	0.981133
O35	H37	0.987620
O38	H40	0.962416
O38	H39	0.986157
O41	H42	0.974819
O41	H44	0.978388

Solvation input


CPCM Dielectric	-0.09821487Eh
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	-1144.34687547	Eh
Nuclear Repulsion	1464.81870509	Eh
Electronic Energy	-2609.16558056	Eh
One Electron Energy	-4499.48087984	Eh
Two Electron Energy	1890.31529928	Eh
Potential Energy	-2281.42278998	Eh
Kinetic Energy	1137.07591450	Eh
Virial Ratio	2.00639444

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56592	0.10138	-0.46454
y	0.31126	-0.15891	0.15236
z	-1.40120	-0.20664	-1.60784
μ [Debye]			4.27155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34687547	Eh
Dispersion correction	-0.0209614	Eh
Final Single Point Energy	-1144.2200432	Eh
CPCM Dielectric	-0.09821487	Eh
Nuclear Repulsion	1464.81870509	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF30_orca
O	1.670907	2.779025	-0.282314
H	-1.636379	3.519351	0.478270
H	-0.326993	5.107373	-0.049525
O	3.588006	-0.906888	0.211255
H	4.541037	-1.042445	0.202654
O	2.802474	0.211100	-2.128426
H	3.065739	1.130387	-2.016385
H	3.371608	-0.505051	-0.663363
H	1.849022	0.217741	-1.926132
O	-2.443270	2.952686	0.376106
H	-3.193790	3.553197	0.409886
O	-0.248326	4.436717	0.635745
H	0.475093	3.843766	0.319824
O	-2.365795	1.081918	-1.683620
H	-2.408145	1.809783	-1.032661
H	-2.796442	0.334352	-1.224516
O	-1.904682	-3.182180	-0.307796
H	-1.274421	-2.970667	-1.023262
H	-1.345437	-3.154537	0.489526
O	-2.542192	0.681198	1.964052
H	-2.535177	1.534073	1.486769
H	-2.928842	0.057009	1.319811
O	-3.391500	-0.977765	-0.110670
H	-4.313482	-1.242584	-0.181115
H	-2.859792	-1.811788	-0.186460
O	2.053085	-3.227449	-0.074408
H	2.635875	-2.452552	0.048390
H	1.506659	-3.003657	-0.849861
O	0.136249	0.206586	-1.229566
H	-0.755774	0.560359	-1.473005
H	0.105321	0.094679	-0.249922
O	0.067928	-2.822084	1.672927
H	0.232172	-3.262938	2.512047
H	0.847328	-3.025753	1.095305
O	0.004053	-0.096142	1.483648
H	0.025157	-1.065276	1.633160
H	-0.905782	0.200235	1.726433
O	0.160304	-2.397691	-1.989953
H	0.143126	-1.435506	-1.776250
H	0.195447	-2.454451	-2.949788
O	2.429222	1.153211	1.772627
H	2.952810	0.483850	1.295896
H	1.137252	2.140746	-0.772826
H	1.540941	0.745537	1.816375
H	2.011076	2.250871	0.476776

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	H43	0.965810
O1	H45	0.985332
H2	O10	0.991272
H3	O12	0.962062
O4	H5	0.962662
O4	H8	0.986538
O6	H9	0.974699
O6	H7	0.962783
O10	H11	0.961787
O12	H13	0.987285
O14	H16	0.977286
O14	H15	0.977409
O17	H19	0.974290
O17	H18	0.976657
O20	H21	0.977366
O20	H22	0.976809
O23	H25	0.991994
O23	H24	0.961843
O26	H27	0.977338
O26	H28	0.974675
O29	H31	0.986500
O29	H30	0.990012
O32	H34	0.991258
O32	H33	0.962003
O35	H36	0.980826
O35	H37	0.987210
O38	H40	0.962154
O38	H39	0.985781
O41	H42	0.974403
O41	H44	0.978343

Solvation input


CPCM Dielectric	-0.09842606Eh
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	-1144.34666807	Eh
Nuclear Repulsion	1464.12813176	Eh
Electronic Energy	-2608.47479983	Eh
One Electron Energy	-4498.07714038	Eh
Two Electron Energy	1889.60234055	Eh
Potential Energy	-2281.43131130	Eh
Kinetic Energy	1137.08464323	Eh
Virial Ratio	2.00638653

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56411	0.09538	-0.46873
y	0.30932	-0.15333	0.15600
z	-1.40100	-0.20440	-1.60540
μ [Debye]			4.26942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34666807	Eh
Dispersion correction	-0.02093861	Eh
Final Single Point Energy	-1144.22005801	Eh
CPCM Dielectric	-0.09842606	Eh
Nuclear Repulsion	1464.12813176	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF30_orca
O	1.670907	2.779025	-0.282314
H	-1.636379	3.519351	0.478270
H	-0.326993	5.107373	-0.049525
O	3.588006	-0.906888	0.211255
H	4.541037	-1.042445	0.202654
O	2.802474	0.211100	-2.128426
H	3.065739	1.130387	-2.016385
H	3.371608	-0.505051	-0.663363
H	1.849022	0.217741	-1.926132
O	-2.443270	2.952686	0.376106
H	-3.193790	3.553197	0.409886
O	-0.248326	4.436717	0.635745
H	0.475093	3.843766	0.319824
O	-2.365795	1.081918	-1.683620
H	-2.408145	1.809783	-1.032661
H	-2.796442	0.334352	-1.224516
O	-1.904682	-3.182180	-0.307796
H	-1.274421	-2.970667	-1.023262
H	-1.345437	-3.154537	0.489526
O	-2.542192	0.681198	1.964052
H	-2.535177	1.534073	1.486769
H	-2.928842	0.057009	1.319811
O	-3.391500	-0.977765	-0.110670
H	-4.313482	-1.242584	-0.181115
H	-2.859792	-1.811788	-0.186460
O	2.053085	-3.227449	-0.074408
H	2.635875	-2.452552	0.048390
H	1.506659	-3.003657	-0.849861
O	0.136249	0.206586	-1.229566
H	-0.755774	0.560359	-1.473005
H	0.105321	0.094679	-0.249922
O	0.067928	-2.822084	1.672927
H	0.232172	-3.262938	2.512047
H	0.847328	-3.025753	1.095305
O	0.004053	-0.096142	1.483648
H	0.025157	-1.065276	1.633160
H	-0.905782	0.200235	1.726433
O	0.160304	-2.397691	-1.989953
H	0.143126	-1.435506	-1.776250
H	0.195447	-2.454451	-2.949788
O	2.429222	1.153211	1.772627
H	2.952810	0.483850	1.295896
H	1.137252	2.140746	-0.772826
H	1.540941	0.745537	1.816375
H	2.011076	2.250871	0.476776

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	H43	0.965810
O1	H45	0.985332
H2	O10	0.991272
H3	O12	0.962062
O4	H5	0.962662
O4	H8	0.986538
O6	H9	0.974699
O6	H7	0.962783
O10	H11	0.961787
O12	H13	0.987285
O14	H16	0.977286
O14	H15	0.977409
O17	H19	0.974290
O17	H18	0.976657
O20	H21	0.977366
O20	H22	0.976809
O23	H25	0.991994
O23	H24	0.961843
O26	H27	0.977338
O26	H28	0.974675
O29	H31	0.986500
O29	H30	0.990012
O32	H34	0.991258
O32	H33	0.962003
O35	H36	0.980826
O35	H37	0.987210
O38	H40	0.962154
O38	H39	0.985781
O41	H42	0.974403
O41	H44	0.978343

Solvation input


CPCM Dielectric	-0.09842677Eh
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	-1144.34664017	Eh
Nuclear Repulsion	1464.12813176	Eh
Electronic Energy	-2608.47477193	Eh
One Electron Energy	-4498.07532792	Eh
Two Electron Energy	1889.60055599	Eh
Potential Energy	-2281.42919683	Eh
Kinetic Energy	1137.08255666	Eh
Virial Ratio	2.00638835

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56411	0.09508	-0.46902
y	0.30932	-0.15309	0.15623
z	-1.40100	-0.20429	-1.60529
μ [Debye]			4.26942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34664017	Eh
Dispersion correction	-0.02093861	Eh
Final Single Point Energy	-1144.22003011	Eh
CPCM Dielectric	-0.09842677	Eh
Nuclear Repulsion	1464.12813176	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496787
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