/15H2O/15-agua/water CONF25

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF25_orca
O	3.622326	0.713595	-1.486376
H	1.238280	2.871290	0.030961
H	-2.133428	0.380430	-1.575860
O	3.512124	-1.451416	0.309611
H	3.710999	-0.730803	-0.316984
O	-1.439767	2.774276	1.778271
H	-0.819888	2.969435	1.042036
H	2.996017	-1.009135	1.011117
H	-1.054819	2.006332	2.221514
O	0.321586	3.100311	-0.281514
H	0.407453	3.878116	-0.841110
O	-3.093050	0.184117	-1.625880
H	-3.455665	0.690227	-0.880524
O	-3.662830	1.644714	0.773834
H	-4.425033	2.142166	1.084683
H	-2.868285	2.122808	1.108383
O	2.006532	0.087877	2.100149
H	2.099307	0.005540	3.054473
H	1.078050	-0.169192	1.889879
O	-3.089915	-0.788231	1.978462
H	-3.374647	0.071198	1.612229
H	-3.187075	-1.408022	1.236092
O	1.540285	-0.368983	-2.774791
H	0.809907	0.014257	-2.240593
H	1.638209	-1.267617	-2.408869
O	1.788524	-2.752526	-1.301217
H	2.425867	-2.333831	-0.669376
H	2.250512	-3.513552	-1.665864
O	2.696880	2.320859	0.572728
H	3.064384	1.841876	-0.196450
H	2.457574	1.610224	1.198176
O	-2.982474	-2.304254	-0.509516
H	-3.725654	-2.818051	-0.840488
H	-3.037498	-1.434781	-0.971146
O	-0.396600	-0.679173	1.249777
H	-1.293909	-0.600479	1.633796
H	-0.330821	-1.625593	0.978909
O	-0.396558	-3.222020	0.323837
H	0.319647	-3.124886	-0.332591
H	-1.227506	-3.051244	-0.147949
O	-0.433615	0.631313	-1.164522
H	-0.410457	0.150652	-0.307341
H	2.872767	0.363534	-2.031855
H	-0.206653	1.558441	-0.940817
H	4.336990	0.906243	-2.100815

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	0.990923
O1	H45	0.961974
H2	O10	0.995198
H3	O12	0.980773
O4	H8	0.976775
O4	H5	0.975426
O6	H7	0.982028
O6	H9	0.966637
O10	H11	0.962030
O12	H13	0.971181
O14	H15	0.961789
O14	H16	0.985798
O17	H18	0.962352
O17	H19	0.986092
O20	H21	0.976636
O20	H22	0.971954
O23	H24	0.982697
O23	H25	0.975208
O26	H27	0.990320
O26	H28	0.962061
O29	H30	0.977813
O29	H31	0.976450
O32	H34	0.985958
O32	H33	0.962209
O35	H37	0.986614
O35	H36	0.979197
O38	H40	0.970681
O38	H39	0.976362
O41	H44	0.980368
O41	H42	0.983021

Solvation input


CPCM Dielectric	-0.09483087Eh
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	-1144.34511437	Eh
Nuclear Repulsion	1459.49880952	Eh
Electronic Energy	-2603.84392389	Eh
One Electron Energy	-4488.95412213	Eh
Two Electron Energy	1885.11019824	Eh
Potential Energy	-2281.42475850	Eh
Kinetic Energy	1137.07964413	Eh
Virial Ratio	2.00638959

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13961	0.22110	0.36071
y	0.59486	0.36379	0.95865
z	-0.20983	0.10673	-0.10310
μ [Debye]			2.61663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34511437	Eh
Dispersion correction	-0.02076589	Eh
Final Single Point Energy	-1144.21820529	Eh
CPCM Dielectric	-0.09483087	Eh
Nuclear Repulsion	1459.49880952	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF25_orca
O	3.623353	0.712981	-1.486159
H	1.236888	2.867513	0.030295
H	-2.133160	0.381875	-1.574390
O	3.512968	-1.452092	0.309259
H	3.712889	-0.730754	-0.315814
O	-1.441962	2.775423	1.776309
H	-0.820528	2.965693	1.042118
H	2.998296	-1.009001	1.011040
H	-1.055402	2.016090	2.225373
O	0.319025	3.095319	-0.280243
H	0.401441	3.874874	-0.838378
O	-3.092516	0.184695	-1.622941
H	-3.453598	0.694862	-0.879444
O	-3.667332	1.643890	0.773497
H	-4.426998	2.141210	1.090788
H	-2.869506	2.119383	1.107765
O	2.004849	0.087852	2.098258
H	2.102984	0.006609	3.051917
H	1.075661	-0.170356	1.894488
O	-3.082290	-0.785834	1.975421
H	-3.379828	0.070535	1.610692
H	-3.189894	-1.405653	1.235218
O	1.543035	-0.369018	-2.772034
H	0.812909	0.014134	-2.238603
H	1.638850	-1.268546	-2.407883
O	1.789999	-2.751554	-1.300780
H	2.426447	-2.333346	-0.667909
H	2.251898	-3.513534	-1.664506
O	2.695252	2.319849	0.571234
H	3.065087	1.840847	-0.196458
H	2.457982	1.608806	1.197114
O	-2.980387	-2.300880	-0.509179
H	-3.726400	-2.814214	-0.833412
H	-3.038718	-1.431651	-0.970160
O	-0.396979	-0.679662	1.248386
H	-1.296308	-0.603264	1.630963
H	-0.328715	-1.626269	0.975726
O	-0.396401	-3.219681	0.322294
H	0.320159	-3.126782	-0.335988
H	-1.226898	-3.047158	-0.150888
O	-0.434366	0.628377	-1.168824
H	-0.409499	0.150087	-0.309695
H	2.874400	0.362437	-2.032276
H	-0.206920	1.555982	-0.945665
H	4.338355	0.905976	-2.099977

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	0.990987
O1	H45	0.961898
H2	O10	0.995390
H3	O12	0.980613
O4	H8	0.976583
O4	H5	0.975199
O6	H7	0.980520
O6	H9	0.963158
O10	H11	0.962296
O12	H13	0.971308
O14	H15	0.961818
O14	H16	0.987094
O17	H18	0.962131
O17	H19	0.985690
O20	H21	0.977202
O20	H22	0.971419
O23	H24	0.982058
O23	H25	0.975160
O26	H27	0.990197
O26	H28	0.962424
O29	H30	0.977534
O29	H31	0.976527
O32	H34	0.985629
O32	H33	0.961860
O35	H37	0.987455
O35	H36	0.980303
O38	H40	0.971283
O38	H39	0.977458
O41	H44	0.980807
O41	H42	0.983607

Solvation input


CPCM Dielectric	-0.09442896Eh
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	-1144.34534610	Eh
Nuclear Repulsion	1460.05822624	Eh
Electronic Energy	-2604.40357234	Eh
One Electron Energy	-4490.12001524	Eh
Two Electron Energy	1885.71644289	Eh
Potential Energy	-2281.43520139	Eh
Kinetic Energy	1137.08985529	Eh
Virial Ratio	2.00638075

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13266	0.21684	0.34950
y	0.59685	0.36306	0.95991
z	-0.18889	0.10861	-0.08028
μ [Debye]			2.60460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3453461	Eh
Dispersion correction	-0.02077599	Eh
Final Single Point Energy	-1144.21824976	Eh
CPCM Dielectric	-0.09442896	Eh
Nuclear Repulsion	1460.05822624	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF25_orca
O	3.625428	0.712033	-1.485853
H	1.234762	2.862758	0.031879
H	-2.132928	0.382110	-1.571501
O	3.515492	-1.452922	0.309958
H	3.714568	-0.731754	-0.315481
O	-1.445349	2.777731	1.775492
H	-0.824637	2.963415	1.040279
H	2.998429	-1.009517	1.009635
H	-1.057535	2.022795	2.227740
O	0.316252	3.088733	-0.279014
H	0.396031	3.869041	-0.836604
O	-3.092991	0.187472	-1.620142
H	-3.451666	0.696660	-0.874555
O	-3.670761	1.643337	0.774360
H	-4.430686	2.138472	1.094690
H	-2.873169	2.119019	1.110842
O	2.003918	0.087262	2.096649
H	2.103641	0.007193	3.050120
H	1.073792	-0.169360	1.895323
O	-3.077760	-0.783655	1.975408
H	-3.374369	0.073240	1.610322
H	-3.183636	-1.400388	1.232628
O	1.546855	-0.369752	-2.769355
H	0.815363	0.012259	-2.237274
H	1.643477	-1.269208	-2.405122
O	1.792661	-2.751321	-1.299583
H	2.430027	-2.333394	-0.667312
H	2.253527	-3.514016	-1.663480
O	2.693949	2.318266	0.569678
H	3.063529	1.839464	-0.198140
H	2.456498	1.606450	1.194806
O	-2.979908	-2.296336	-0.507656
H	-3.727216	-2.808510	-0.830070
H	-3.036562	-1.427154	-0.969208
O	-0.399313	-0.680209	1.247418
H	-1.301517	-0.604746	1.626826
H	-0.329453	-1.627267	0.974106
O	-0.395687	-3.216685	0.319163
H	0.319929	-3.121850	-0.340783
H	-1.226920	-3.044104	-0.153636
O	-0.434880	0.624424	-1.173109
H	-0.410564	0.147074	-0.312935
H	2.875880	0.361475	-2.031708
H	-0.208395	1.552183	-0.948240
H	4.340092	0.905342	-2.099897

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	0.991298
O1	H45	0.961854
H2	O10	0.995681
H3	O12	0.980801
O4	H8	0.976478
O4	H5	0.975135
O6	H7	0.979949
O6	H9	0.961695
O10	H11	0.962368
O12	H13	0.971504
O14	H15	0.961902
O14	H16	0.987748
O17	H18	0.962010
O17	H19	0.985658
O20	H21	0.977514
O20	H22	0.971232
O23	H24	0.981898
O23	H25	0.975204
O26	H27	0.990285
O26	H28	0.962560
O29	H30	0.977438
O29	H31	0.976652
O32	H34	0.985757
O32	H33	0.961635
O35	H37	0.988180
O35	H36	0.981640
O38	H40	0.971736
O38	H39	0.978074
O41	H44	0.981121
O41	H42	0.984050

Solvation input


CPCM Dielectric	-0.09455143Eh
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	-1144.34546240	Eh
Nuclear Repulsion	1460.52555582	Eh
Electronic Energy	-2604.87101822	Eh
One Electron Energy	-4491.03712106	Eh
Two Electron Energy	1886.16610284	Eh
Potential Energy	-2281.43588212	Eh
Kinetic Energy	1137.09041973	Eh
Virial Ratio	2.00638036

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12858	0.21449	0.34308
y	0.60007	0.36261	0.96268
z	-0.18610	0.10911	-0.07699
μ [Debye]			2.60505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3454624	Eh
Dispersion correction	-0.02079424	Eh
Final Single Point Energy	-1144.21813641	Eh
CPCM Dielectric	-0.09455143	Eh
Nuclear Repulsion	1460.52555582	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF25_orca
O	3.628165	0.711197	-1.485340
H	1.231361	2.855368	0.030711
H	-2.133082	0.385290	-1.568225
O	3.517456	-1.454020	0.309773
H	3.717597	-0.732288	-0.314749
O	-1.451347	2.780048	1.775093
H	-0.828109	2.964311	1.041498
H	3.001841	-1.009904	1.010066
H	-1.063749	2.026661	2.229993
O	0.311708	3.081456	-0.277688
H	0.389267	3.861638	-0.835646
O	-3.093456	0.190439	-1.615826
H	-3.451593	0.701365	-0.870847
O	-3.675300	1.642368	0.776968
H	-4.434211	2.138004	1.099066
H	-2.876792	2.119211	1.110272
O	2.003567	0.087127	2.095056
H	2.103432	0.007471	3.048507
H	1.073911	-0.171259	1.893842
O	-3.067526	-0.779607	1.973709
H	-3.371118	0.075266	1.608695
H	-3.181298	-1.397936	1.232928
O	1.551635	-0.370874	-2.766696
H	0.819239	0.011124	-2.235548
H	1.647561	-1.270653	-2.402793
O	1.795293	-2.751673	-1.298996
H	2.431346	-2.333021	-0.665586
H	2.257363	-3.513928	-1.662257
O	2.690854	2.316294	0.567544
H	3.062974	1.837548	-0.199179
H	2.454869	1.604178	1.193080
O	-2.979098	-2.290881	-0.505823
H	-3.726725	-2.804052	-0.825736
H	-3.039289	-1.420560	-0.965371
O	-0.400124	-0.679706	1.244716
H	-1.303017	-0.605060	1.625109
H	-0.330401	-1.627067	0.970802
O	-0.395834	-3.212656	0.315008
H	0.321718	-3.120599	-0.343695
H	-1.225325	-3.038192	-0.160529
O	-0.435864	0.619837	-1.177412
H	-0.411970	0.142797	-0.316801
H	2.878841	0.359066	-2.031215
H	-0.209528	1.547398	-0.950552
H	4.343041	0.904536	-2.099114

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	0.991697
O1	H45	0.961845
H2	O10	0.995986
H3	O12	0.981097
O4	H8	0.976477
O4	H5	0.975183
O6	H7	0.980071
O6	H9	0.961643
O10	H11	0.962298
O12	H13	0.971752
O14	H15	0.961950
O14	H16	0.987971
O17	H18	0.961970
O17	H19	0.985652
O20	H21	0.977861
O20	H22	0.971613
O23	H24	0.982061
O23	H25	0.975310
O26	H27	0.990475
O26	H28	0.962549
O29	H30	0.977515
O29	H31	0.976777
O32	H34	0.986035
O32	H33	0.961579
O35	H37	0.988627
O35	H36	0.982592
O38	H40	0.971920
O38	H39	0.978389
O41	H44	0.981358
O41	H42	0.984271

Solvation input


CPCM Dielectric	-0.09429880Eh
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	-1144.34590888	Eh
Nuclear Repulsion	1461.16719741	Eh
Electronic Energy	-2605.51310630	Eh
One Electron Energy	-4492.34647657	Eh
Two Electron Energy	1886.83337028	Eh
Potential Energy	-2281.43618867	Eh
Kinetic Energy	1137.09027978	Eh
Virial Ratio	2.00638087

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12310	0.21044	0.33354
y	0.59765	0.36235	0.96000
z	-0.17767	0.11082	-0.06685
μ [Debye]			2.58879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34590888	Eh
Dispersion correction	-0.02081308	Eh
Final Single Point Energy	-1144.21830757	Eh
CPCM Dielectric	-0.0942988	Eh
Nuclear Repulsion	1461.16719741	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF25_orca
O	3.636992	0.708292	-1.482790
H	1.220909	2.836609	0.030457
H	-2.134358	0.391066	-1.561339
O	3.524538	-1.457131	0.310832
H	3.726634	-0.734648	-0.312510
O	-1.469580	2.792650	1.775815
H	-0.842165	2.964470	1.041503
H	3.006915	-1.012601	1.009411
H	-1.082924	2.045944	2.244485
O	0.298699	3.058913	-0.275593
H	0.369983	3.839826	-0.833138
O	-3.096720	0.200309	-1.604612
H	-3.450463	0.714718	-0.859195
O	-3.686299	1.642703	0.783528
H	-4.446085	2.132469	1.113050
H	-2.888967	2.123823	1.114416
O	2.003030	0.085317	2.090187
H	2.104772	0.008262	3.043691
H	1.073099	-0.173587	1.891070
O	-3.041252	-0.768585	1.968424
H	-3.361888	0.082837	1.607016
H	-3.172756	-1.389369	1.230959
O	1.566554	-0.373910	-2.760057
H	0.828884	0.006436	-2.233945
H	1.660121	-1.274873	-2.397598
O	1.804507	-2.752096	-1.297367
H	2.440258	-2.334177	-0.662386
H	2.265821	-3.515211	-1.659598
O	2.681704	2.310345	0.561857
H	3.060718	1.832915	-0.202736
H	2.450886	1.596916	1.188392
O	-2.977429	-2.275794	-0.502487
H	-3.730202	-2.788250	-0.811694
H	-3.043064	-1.403702	-0.959868
O	-0.400581	-0.678212	1.238311
H	-1.306712	-0.606776	1.617263
H	-0.329215	-1.625683	0.962134
O	-0.394365	-3.202090	0.302735
H	0.325342	-3.113238	-0.354712
H	-1.222127	-3.025017	-0.175359
O	-0.438491	0.603971	-1.189791
H	-0.412192	0.124544	-0.330059
H	2.887077	0.354193	-2.028446
H	-0.212686	1.530805	-0.956514
H	4.351637	0.902708	-2.096493

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	0.992723
O1	H45	0.961845
H2	O10	0.996773
H3	O12	0.982039
O4	H8	0.976500
O4	H5	0.975387
O6	H7	0.981013
O6	H9	0.962665
O10	H11	0.962166
O12	H13	0.972315
O14	H15	0.962149
O14	H16	0.988282
O17	H18	0.962008
O17	H19	0.985622
O20	H21	0.978950
O20	H22	0.972893
O23	H25	0.975636
O23	H24	0.982657
O26	H27	0.990978
O26	H28	0.962479
O29	H30	0.977851
O29	H31	0.977141
O32	H34	0.986940
O32	H33	0.961711
O35	H37	0.989479
O35	H36	0.984775
O38	H40	0.972172
O38	H39	0.978831
O41	H44	0.982053
O41	H42	0.984724

Solvation input


CPCM Dielectric	-0.09381394Eh
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	-1144.34660574	Eh
Nuclear Repulsion	1462.63598593	Eh
Electronic Energy	-2606.98259167	Eh
One Electron Energy	-4495.35290430	Eh
Two Electron Energy	1888.37031264	Eh
Potential Energy	-2281.43689236	Eh
Kinetic Energy	1137.09028662	Eh
Virial Ratio	2.00638148

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09542	0.19828	0.29370
y	0.58435	0.36287	0.94722
z	-0.14960	0.11670	-0.03290
μ [Debye]			2.52211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34660574	Eh
Dispersion correction	-0.02085541	Eh
Final Single Point Energy	-1144.21833052	Eh
CPCM Dielectric	-0.09381394	Eh
Nuclear Repulsion	1462.63598593	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF25_orca
O	3.638108	0.708200	-1.481735
H	1.219669	2.835686	0.029266
H	-2.135813	0.390127	-1.562741
O	3.525228	-1.457499	0.311209
H	3.727828	-0.735210	-0.312257
O	-1.471371	2.795503	1.776337
H	-0.842666	2.964290	1.042110
H	3.007187	-1.013445	1.009844
H	-1.087739	2.048324	2.247681
O	0.297101	3.057153	-0.276230
H	0.368304	3.837570	-0.834473
O	-3.098860	0.202660	-1.605310
H	-3.451309	0.716315	-0.858931
O	-3.686640	1.644543	0.784740
H	-4.448289	2.131367	1.114095
H	-2.890977	2.128074	1.115411
O	2.004365	0.084074	2.090284
H	2.104447	0.007989	3.044082
H	1.074441	-0.173998	1.889389
O	-3.041874	-0.768062	1.968668
H	-3.359659	0.084599	1.608848
H	-3.170052	-1.388688	1.230878
O	1.567718	-0.374038	-2.760706
H	0.828643	0.004971	-2.235452
H	1.661967	-1.274988	-2.398351
O	1.805971	-2.752633	-1.298103
H	2.441650	-2.334838	-0.662961
H	2.267210	-3.515861	-1.660068
O	2.680155	2.309724	0.561949
H	3.060554	1.833129	-0.202539
H	2.450281	1.596201	1.188726
O	-2.977336	-2.274149	-0.503963
H	-3.731168	-2.786692	-0.810702
H	-3.045303	-1.401922	-0.960923
O	-0.397771	-0.678146	1.238167
H	-1.303768	-0.605695	1.616508
H	-0.326941	-1.625387	0.962669
O	-0.394096	-3.203319	0.301399
H	0.326649	-3.114182	-0.354270
H	-1.221345	-3.024733	-0.176384
O	-0.438866	0.601790	-1.189470
H	-0.414662	0.121669	-0.330178
H	2.888483	0.353808	-2.027511
H	-0.213539	1.528655	-0.956314
H	4.352664	0.903157	-2.095404

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	0.992675
O1	H45	0.961867
H2	O10	0.996748
H3	O12	0.982047
O4	H8	0.976546
O4	H5	0.975427
O6	H7	0.981248
O6	H9	0.963128
O10	H11	0.962162
O12	H13	0.972185
O14	H15	0.962071
O14	H16	0.988041
O17	H18	0.962048
O17	H19	0.985758
O20	H21	0.978513
O20	H22	0.972595
O23	H25	0.975651
O23	H24	0.982737
O26	H27	0.990982
O26	H28	0.962433
O29	H30	0.977900
O29	H31	0.977142
O32	H34	0.987022
O32	H33	0.961796
O35	H37	0.989031
O35	H36	0.984491
O38	H40	0.971859
O38	H39	0.978428
O41	H44	0.981943
O41	H42	0.984624

Solvation input


CPCM Dielectric	-0.09386346Eh
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	-1144.34656604	Eh
Nuclear Repulsion	1462.43918235	Eh
Electronic Energy	-2606.78574839	Eh
One Electron Energy	-4494.94874200	Eh
Two Electron Energy	1888.16299361	Eh
Potential Energy	-2281.43274883	Eh
Kinetic Energy	1137.08618280	Eh
Virial Ratio	2.00638508

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09413	0.19933	0.29346
y	0.58156	0.36353	0.94510
z	-0.14518	0.11740	-0.02778
μ [Debye]			2.51637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34656604	Eh
Dispersion correction	-0.0208486	Eh
Final Single Point Energy	-1144.21835131	Eh
CPCM Dielectric	-0.09386346	Eh
Nuclear Repulsion	1462.43918235	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF25_orca
O	3.644605	0.706326	-1.477525
H	1.211414	2.826900	0.028744
H	-2.142264	0.392703	-1.563789
O	3.530295	-1.460010	0.313354
H	3.734241	-0.738294	-0.310414
O	-1.482562	2.808476	1.777841
H	-0.851579	2.964037	1.042019
H	3.009735	-1.016839	1.010816
H	-1.105694	2.064444	2.260732
O	0.287750	3.043872	-0.277396
H	0.357137	3.823784	-0.836673
O	-3.106772	0.211675	-1.602808
H	-3.455708	0.725246	-0.854919
O	-3.693287	1.651279	0.789917
H	-4.459176	2.128112	1.124056
H	-2.901002	2.140320	1.120301
O	2.008612	0.079855	2.089078
H	2.106257	0.007199	3.043458
H	1.078571	-0.177640	1.885509
O	-3.031733	-0.761175	1.966354
H	-3.353377	0.091960	1.612098
H	-3.163440	-1.383691	1.230962
O	1.576148	-0.375821	-2.760517
H	0.832953	0.000006	-2.238546
H	1.671323	-1.276847	-2.398375
O	1.814329	-2.754817	-1.299480
H	2.449761	-2.337462	-0.663658
H	2.275109	-3.518684	-1.660544
O	2.673173	2.306160	0.560265
H	3.057719	1.831849	-0.203651
H	2.446469	1.592010	1.187680
O	-2.978631	-2.265480	-0.505068
H	-3.736988	-2.775647	-0.804680
H	-3.048197	-1.393267	-0.962431
O	-0.388619	-0.678383	1.235072
H	-1.295120	-0.602458	1.611076
H	-0.319708	-1.625561	0.961737
O	-0.391992	-3.204837	0.293186
H	0.330315	-3.113705	-0.359477
H	-1.218878	-3.022188	-0.182590
O	-0.441591	0.589975	-1.193622
H	-0.416524	0.109211	-0.334614
H	2.894763	0.352687	-2.023639
H	-0.217574	1.517230	-0.961022
H	4.358493	0.903599	-2.091278

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	0.992756
O1	H45	0.961897
H2	O10	0.996972
H3	O12	0.982125
O4	H8	0.976646
O4	H5	0.975477
O6	H7	0.981719
O6	H9	0.963741
O10	H11	0.962220
O12	H13	0.972034
O14	H16	0.987942
O14	H15	0.962083
O17	H18	0.962109
O17	H19	0.986266
O20	H21	0.978157
O20	H22	0.972458
O23	H25	0.975732
O23	H24	0.982873
O26	H27	0.991074
O26	H28	0.962382
O29	H30	0.977964
O29	H31	0.977269
O32	H34	0.987307
O32	H33	0.961844
O35	H37	0.988234
O35	H36	0.984321
O38	H40	0.971321
O38	H39	0.977753
O41	H44	0.981880
O41	H42	0.984712

Solvation input


CPCM Dielectric	-0.09379282Eh
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	-1144.34659636	Eh
Nuclear Repulsion	1462.21999351	Eh
Electronic Energy	-2606.56658987	Eh
One Electron Energy	-4494.52388477	Eh
Two Electron Energy	1887.95729490	Eh
Potential Energy	-2281.43388285	Eh
Kinetic Energy	1137.08728649	Eh
Virial Ratio	2.00638413

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.07456	0.19686	0.27143
y	0.57834	0.36352	0.94186
z	-0.12353	0.12255	-0.00098
μ [Debye]			2.49146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34659636	Eh
Dispersion correction	-0.0208381	Eh
Final Single Point Energy	-1144.21837234	Eh
CPCM Dielectric	-0.09379282	Eh
Nuclear Repulsion	1462.21999351	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF25_orca
O	3.649373	0.705213	-1.474156
H	1.203568	2.819249	0.027393
H	-2.148034	0.393903	-1.563900
O	3.535397	-1.462519	0.315006
H	3.739756	-0.740592	-0.308243
O	-1.490983	2.821411	1.779975
H	-0.859424	2.965105	1.042319
H	3.014141	-1.020092	1.012516
H	-1.120629	2.079363	2.269877
O	0.279264	3.034629	-0.278205
H	0.348082	3.813793	-0.838696
O	-3.113564	0.219490	-1.601890
H	-3.459163	0.731899	-0.851788
O	-3.699271	1.658843	0.793793
H	-4.469026	2.126105	1.132663
H	-2.910089	2.151707	1.126420
O	2.013246	0.075026	2.088466
H	2.108485	0.005745	3.043327
H	1.082683	-0.180911	1.883068
O	-3.026238	-0.755571	1.964675
H	-3.347625	0.098549	1.613675
H	-3.154714	-1.376734	1.228221
O	1.582388	-0.377410	-2.761161
H	0.836655	-0.004685	-2.241084
H	1.679271	-1.278421	-2.399473
O	1.821735	-2.756766	-1.300803
H	2.456399	-2.340110	-0.663854
H	2.282334	-3.521132	-1.661157
O	2.666909	2.303626	0.559734
H	3.055236	1.831243	-0.203388
H	2.443911	1.588644	1.187658
O	-2.980973	-2.261039	-0.508233
H	-3.744183	-2.769128	-0.799164
H	-3.056602	-1.387458	-0.962135
O	-0.380798	-0.679813	1.232782
H	-1.286949	-0.600851	1.608584
H	-0.313617	-1.627096	0.961018
O	-0.389987	-3.208526	0.287001
H	0.333132	-3.115593	-0.364246
H	-1.216529	-3.021866	-0.187340
O	-0.443533	0.581344	-1.197825
H	-0.414147	0.101618	-0.338206
H	2.900566	0.351720	-2.021420
H	-0.220653	1.509164	-0.966769
H	4.363115	0.905048	-2.087262

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	0.992556
O1	H45	0.961905
H2	O10	0.997054
H3	O12	0.981892
O4	H8	0.976714
O4	H5	0.975387
O6	H7	0.981657
O6	H9	0.963224
O10	H11	0.962280
O12	H13	0.971933
O14	H16	0.988111
O14	H15	0.962128
O17	H18	0.962097
O17	H19	0.986732
O20	H21	0.977758
O20	H22	0.971964
O23	H25	0.975718
O23	H24	0.982610
O26	H27	0.991012
O26	H28	0.962425
O29	H30	0.977905
O29	H31	0.977351
O32	H34	0.987365
O32	H33	0.961917
O35	H37	0.987782
O35	H36	0.984160
O38	H40	0.971089
O38	H39	0.977579
O41	H44	0.981790
O41	H42	0.984858

Solvation input


CPCM Dielectric	-0.09393862Eh
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	-1144.34648362	Eh
Nuclear Repulsion	1461.57799201	Eh
Electronic Energy	-2605.92447563	Eh
One Electron Energy	-4493.23175617	Eh
Two Electron Energy	1887.30728054	Eh
Potential Energy	-2281.43513458	Eh
Kinetic Energy	1137.08865096	Eh
Virial Ratio	2.00638282

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06661	0.19690	0.26351
y	0.57625	0.36246	0.93871
z	-0.09964	0.12624	0.02660
μ [Debye]			2.47916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34648362	Eh
Dispersion correction	-0.02081591	Eh
Final Single Point Energy	-1144.21837935	Eh
CPCM Dielectric	-0.09393862	Eh
Nuclear Repulsion	1461.57799201	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF25_orca
O	3.649373	0.705213	-1.474156
H	1.203568	2.819249	0.027393
H	-2.148034	0.393903	-1.563900
O	3.535397	-1.462519	0.315006
H	3.739756	-0.740592	-0.308243
O	-1.490983	2.821411	1.779975
H	-0.859424	2.965105	1.042319
H	3.014141	-1.020092	1.012516
H	-1.120629	2.079363	2.269877
O	0.279264	3.034629	-0.278205
H	0.348082	3.813793	-0.838696
O	-3.113564	0.219490	-1.601890
H	-3.459163	0.731899	-0.851788
O	-3.699271	1.658843	0.793793
H	-4.469026	2.126105	1.132663
H	-2.910089	2.151707	1.126420
O	2.013246	0.075026	2.088466
H	2.108485	0.005745	3.043327
H	1.082683	-0.180911	1.883068
O	-3.026238	-0.755571	1.964675
H	-3.347625	0.098549	1.613675
H	-3.154714	-1.376734	1.228221
O	1.582388	-0.377410	-2.761161
H	0.836655	-0.004685	-2.241084
H	1.679271	-1.278421	-2.399473
O	1.821735	-2.756766	-1.300803
H	2.456399	-2.340110	-0.663854
H	2.282334	-3.521132	-1.661157
O	2.666909	2.303626	0.559734
H	3.055236	1.831243	-0.203388
H	2.443911	1.588644	1.187658
O	-2.980973	-2.261039	-0.508233
H	-3.744183	-2.769128	-0.799164
H	-3.056602	-1.387458	-0.962135
O	-0.380798	-0.679813	1.232782
H	-1.286949	-0.600851	1.608584
H	-0.313617	-1.627096	0.961018
O	-0.389987	-3.208526	0.287001
H	0.333132	-3.115593	-0.364246
H	-1.216529	-3.021866	-0.187340
O	-0.443533	0.581344	-1.197825
H	-0.414147	0.101618	-0.338206
H	2.900566	0.351720	-2.021420
H	-0.220653	1.509164	-0.966769
H	4.363115	0.905048	-2.087262

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	0.992556
O1	H45	0.961905
H2	O10	0.997054
H3	O12	0.981892
O4	H8	0.976714
O4	H5	0.975387
O6	H7	0.981657
O6	H9	0.963224
O10	H11	0.962280
O12	H13	0.971933
O14	H16	0.988111
O14	H15	0.962128
O17	H18	0.962097
O17	H19	0.986732
O20	H21	0.977758
O20	H22	0.971964
O23	H25	0.975718
O23	H24	0.982610
O26	H27	0.991012
O26	H28	0.962425
O29	H30	0.977905
O29	H31	0.977351
O32	H34	0.987365
O32	H33	0.961917
O35	H37	0.987782
O35	H36	0.984160
O38	H40	0.971089
O38	H39	0.977579
O41	H44	0.981790
O41	H42	0.984858

Solvation input


CPCM Dielectric	-0.09393910Eh
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	-1144.34648570	Eh
Nuclear Repulsion	1461.57799201	Eh
Electronic Energy	-2605.92447771	Eh
One Electron Energy	-4493.23194582	Eh
Two Electron Energy	1887.30746811	Eh
Potential Energy	-2281.43512044	Eh
Kinetic Energy	1137.08863474	Eh
Virial Ratio	2.00638284

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06661	0.19701	0.26362
y	0.57625	0.36234	0.93859
z	-0.09964	0.12636	0.02672
μ [Debye]			2.47895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3464857	Eh
Dispersion correction	-0.02081591	Eh
Final Single Point Energy	-1144.21838143	Eh
CPCM Dielectric	-0.0939391	Eh
Nuclear Repulsion	1461.57799201	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496769
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 )

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