/15H2O/14H2OH3O/water CONF238

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF238_orca
O	-0.432386	-0.091192	3.678108
H	2.285432	-1.700294	-0.388654
H	-1.549141	0.443894	-3.063556
O	3.180257	1.358772	1.269002
H	2.979178	0.455241	0.958745
O	2.301350	-2.993758	-1.581105
H	2.908819	-2.727862	-2.282973
H	3.959953	1.273667	1.826881
H	1.412557	-2.812669	-1.945310
O	2.039737	-0.955632	0.204369
H	1.564905	-0.333195	-0.386011
O	-0.656513	0.124985	-3.348067
H	-0.575224	0.336286	-4.283749
O	-2.546009	0.368522	0.281568
H	-2.227897	-0.567121	0.139407
H	0.932285	-1.633753	1.269360
O	-0.618110	2.007723	0.279326
H	-1.394855	1.331541	0.318675
H	-0.097749	1.997819	1.193618
O	0.963744	0.993660	-1.398955
H	0.491420	0.770571	-2.233136
H	1.749366	1.560667	-1.582225
O	0.238076	-2.030071	1.854894
H	0.604569	-2.864341	2.165297
H	0.030764	1.646562	-0.431775
O	-3.200024	0.328556	2.953076
H	-3.761440	-0.406888	3.221067
H	-3.620450	1.110146	3.327365
O	3.211493	2.472088	-1.356440
H	3.347724	2.183822	-0.435199
H	2.921719	3.386672	-1.280273
O	0.676735	1.976010	2.403262
H	0.325705	1.202475	2.917857
H	1.583362	1.740058	2.121270
O	-0.278049	-2.393077	-2.407028
H	-0.682764	-3.027853	-3.006988
H	-0.401784	-1.514514	-2.830080
O	-3.034408	0.970801	-2.436905
H	-3.004333	0.796223	-1.480824
H	-3.711443	0.377968	-2.771066
O	-1.749946	-2.129380	-0.044467
H	-1.264892	-2.230465	-0.886641
H	-0.182557	-0.830290	3.086800
H	-1.061111	-2.191552	0.647144
H	-1.374785	0.058641	3.494516
H	-2.925826	0.381458	1.185254

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.978941
O1	H45	0.971737
H2	O10	0.983140
H3	O12	0.989664
O4	H8	0.962496
O4	H5	0.976248
O6	H7	0.965576
O6	H9	0.977441
O10	H11	0.980531
O12	H13	0.962682
O14	H46	0.980345
O14	H15	0.998415
H16	O23	0.990880
O17	H19	1.052047
O17	H18	1.030584
O17	H25	1.028173
O20	H22	0.986046
O20	H21	0.984234
O23	H24	0.962639
O26	H28	0.963189
O26	H27	0.963268
O29	H31	0.962411
O29	H30	0.974854
O32	H34	0.978348
O32	H33	0.993170
O35	H36	0.962646
O35	H37	0.982932
O38	H39	0.972354
O38	H40	0.959943
O41	H42	0.977114
O41	H44	0.978103

Solvation input


CPCM Dielectric	-0.16177768Eh
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	-1144.79842588	Eh
Nuclear Repulsion	1480.66251852	Eh
Electronic Energy	-2625.46094440	Eh
One Electron Energy	-4512.37566028	Eh
Two Electron Energy	1886.91471587	Eh
Potential Energy	-2282.25200833	Eh
Kinetic Energy	1137.45358244	Eh
Virial Ratio	2.00645727

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.77684	-0.46758	-1.24442
y	-1.49570	0.77202	-0.72368
z	-1.77451	-0.10710	-1.88161
μ [Debye]			6.02183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79842588	Eh
Dispersion correction	-0.02080621	Eh
Final Single Point Energy	-1144.67352593	Eh
CPCM Dielectric	-0.16177768	Eh
Nuclear Repulsion	1480.66251852	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF238_orca
O	-0.433404	-0.090757	3.679074
H	2.285262	-1.701820	-0.389076
H	-1.551032	0.443806	-3.062047
O	3.179648	1.356978	1.268781
H	2.977724	0.453614	0.958284
O	2.307473	-2.989049	-1.586047
H	2.906594	-2.715234	-2.287659
H	3.959317	1.270972	1.826540
H	1.413633	-2.817537	-1.945424
O	2.038974	-0.956176	0.204121
H	1.564915	-0.333539	-0.386922
O	-0.657236	0.126057	-3.346408
H	-0.576397	0.336118	-4.282397
O	-2.545651	0.368231	0.280225
H	-2.228027	-0.567530	0.137673
H	0.932340	-1.633814	1.268390
O	-0.617472	2.007199	0.280687
H	-1.395153	1.331907	0.318672
H	-0.097486	1.994628	1.195042
O	0.964080	0.992986	-1.398045
H	0.491495	0.770344	-2.232194
H	1.750487	1.558839	-1.581588
O	0.237636	-2.028219	1.854648
H	0.602990	-2.862527	2.166329
H	0.030639	1.646189	-0.431028
O	-3.199056	0.330106	2.951691
H	-3.761751	-0.404146	3.220398
H	-3.618293	1.112939	3.324856
O	3.212494	2.470077	-1.356790
H	3.348563	2.181066	-0.435613
H	2.921391	3.384367	-1.279912
O	0.677080	1.976689	2.404716
H	0.325230	1.204294	2.920520
H	1.582975	1.738658	2.122236
O	-0.277064	-2.392208	-2.405858
H	-0.681668	-3.026697	-3.006246
H	-0.400742	-1.513309	-2.828501
O	-3.039187	0.971097	-2.440392
H	-3.002324	0.805439	-1.481627
H	-3.710270	0.363958	-2.767352
O	-1.750272	-2.130229	-0.044258
H	-1.264602	-2.231916	-0.885968
H	-0.183902	-0.829964	3.087170
H	-1.061550	-2.192095	0.648106
H	-1.375590	0.060236	3.494628
H	-2.925362	0.380990	1.184037

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.979300
O1	H45	0.971871
H2	O10	0.984137
H3	O12	0.990301
O4	H8	0.962484
O4	H5	0.976344
O6	H7	0.962382
O6	H9	0.978529
O10	H11	0.980684
O12	H13	0.962671
O14	H46	0.980418
O14	H15	0.998426
H16	O23	0.990892
O17	H19	1.051945
O17	H18	1.030655
O17	H25	1.028063
O20	H22	0.986060
O20	H21	0.984231
O23	H24	0.962652
O26	H28	0.963244
O26	H27	0.963304
O29	H31	0.962589
O29	H30	0.974992
O32	H34	0.978315
O32	H33	0.993200
O35	H36	0.962677
O35	H37	0.983050
O38	H39	0.973669
O38	H40	0.962223
O41	H42	0.977083
O41	H44	0.978536

Solvation input


CPCM Dielectric	-0.16189648Eh
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	-1144.79853044	Eh
Nuclear Repulsion	1480.66457336	Eh
Electronic Energy	-2625.46310380	Eh
One Electron Energy	-4512.36148731	Eh
Two Electron Energy	1886.89838351	Eh
Potential Energy	-2282.24527411	Eh
Kinetic Energy	1137.44674367	Eh
Virial Ratio	2.00646341

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.78218	-0.46722	-1.24940
y	-1.50776	0.77233	-0.73542
z	-1.76306	-0.10871	-1.87177
μ [Debye]			6.01787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79853044	Eh
Dispersion correction	-0.02080974	Eh
Final Single Point Energy	-1144.67359693	Eh
CPCM Dielectric	-0.16189648	Eh
Nuclear Repulsion	1480.66457336	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF238_orca
O	-0.436364	-0.090613	3.681750
H	2.285950	-1.702742	-0.394107
H	-1.554334	0.446460	-3.059055
O	3.177789	1.351815	1.268306
H	2.974228	0.448707	0.957540
O	2.314310	-2.981596	-1.596157
H	2.909054	-2.692629	-2.292825
H	3.957577	1.264276	1.825659
H	1.418057	-2.809981	-1.950683
O	2.037628	-0.959202	0.202545
H	1.564047	-0.334365	-0.387076
O	-0.660109	0.127151	-3.342265
H	-0.578764	0.334995	-4.278714
O	-2.544495	0.368219	0.277777
H	-2.228607	-0.568245	0.135681
H	0.931336	-1.631921	1.267245
O	-0.616445	2.006611	0.281733
H	-1.391821	1.328569	0.319090
H	-0.097867	1.998932	1.196956
O	0.965177	0.990929	-1.396446
H	0.490837	0.769327	-2.229918
H	1.752421	1.555267	-1.581315
O	0.235938	-2.024675	1.854244
H	0.600297	-2.858671	2.167914
H	0.033767	1.646266	-0.428006
O	-3.197131	0.334292	2.948530
H	-3.762256	-0.397580	3.218789
H	-3.614066	1.119518	3.319348
O	3.214832	2.464717	-1.356995
H	3.350344	2.175433	-0.435680
H	2.921840	3.378523	-1.279769
O	0.676423	1.975896	2.407799
H	0.324830	1.202479	2.922120
H	1.582165	1.737957	2.124651
O	-0.275997	-2.391881	-2.402935
H	-0.679640	-3.025856	-3.004503
H	-0.400705	-1.512305	-2.824295
O	-3.047486	0.968538	-2.443079
H	-3.002431	0.810320	-1.482509
H	-3.705970	0.340605	-2.762208
O	-1.751369	-2.132060	-0.043281
H	-1.264888	-2.233752	-0.884532
H	-0.186139	-0.828594	3.088019
H	-1.062446	-2.192036	0.649655
H	-1.377981	0.061981	3.494875
H	-2.924101	0.382168	1.181683

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.979666
O1	H45	0.972034
H2	O10	0.985144
H3	O12	0.990860
O4	H8	0.962484
O4	H5	0.976533
O6	H7	0.960504
O6	H9	0.978984
O10	H11	0.980996
O12	H13	0.962680
O14	H46	0.980480
O14	H15	0.998469
H16	O23	0.991162
O17	H19	1.051958
O17	H18	1.030701
O17	H25	1.027791
O20	H22	0.986107
O20	H21	0.984267
O23	H24	0.962650
O26	H28	0.963286
O26	H27	0.963350
O29	H31	0.962730
O29	H30	0.975126
O32	H34	0.978344
O32	H33	0.993135
O35	H36	0.962671
O35	H37	0.983235
O38	H39	0.974555
O38	H40	0.964233
O41	H42	0.977092
O41	H44	0.978965

Solvation input


CPCM Dielectric	-0.16230161Eh
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	-1144.79865672	Eh
Nuclear Repulsion	1480.89023577	Eh
Electronic Energy	-2625.68889249	Eh
One Electron Energy	-4512.76908972	Eh
Two Electron Energy	1887.08019723	Eh
Potential Energy	-2282.23881468	Eh
Kinetic Energy	1137.44015796	Eh
Virial Ratio	2.00646935

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76861	-0.46865	-1.23725
y	-1.49576	0.77301	-0.72275
z	-1.75124	-0.11095	-1.86219
μ [Debye]			5.97238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79865672	Eh
Dispersion correction	-0.02082298	Eh
Final Single Point Energy	-1144.67361909	Eh
CPCM Dielectric	-0.16230161	Eh
Nuclear Repulsion	1480.89023577	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF238_orca
O	-0.438603	-0.089856	3.683117
H	2.286251	-1.703542	-0.396972
H	-1.557871	0.446182	-3.056571
O	3.176673	1.346573	1.268201
H	2.971444	0.443929	0.956755
O	2.321152	-2.971853	-1.606124
H	2.911750	-2.667021	-2.299930
H	3.956539	1.257187	1.825127
H	1.422189	-2.805050	-1.956522
O	2.036149	-0.961430	0.201332
H	1.562710	-0.335879	-0.387979
O	-0.662551	0.128268	-3.338350
H	-0.581126	0.334374	-4.275175
O	-2.543052	0.368474	0.275023
H	-2.226798	-0.568097	0.134467
H	0.930173	-1.630919	1.265555
O	-0.614740	2.006300	0.284105
H	-1.392758	1.330960	0.319265
H	-0.096921	1.993862	1.199393
O	0.965834	0.989027	-1.394587
H	0.490421	0.768155	-2.227685
H	1.753776	1.552267	-1.580140
O	0.234066	-2.021277	1.853772
H	0.597117	-2.855044	2.169545
H	0.033840	1.645302	-0.426500
O	-3.195260	0.339318	2.945064
H	-3.762711	-0.390191	3.216931
H	-3.609882	1.126818	3.313692
O	3.217353	2.459008	-1.357002
H	3.352066	2.169462	-0.435590
H	2.923592	3.372566	-1.279559
O	0.677209	1.976665	2.410626
H	0.323632	1.205458	2.926936
H	1.581798	1.734955	2.127203
O	-0.274062	-2.391151	-2.400423
H	-0.677031	-3.025050	-3.002546
H	-0.400997	-1.511266	-2.820547
O	-3.053967	0.963132	-2.443852
H	-3.005237	0.808561	-1.482833
H	-3.702734	0.322651	-2.758627
O	-1.752345	-2.133361	-0.042527
H	-1.264958	-2.235607	-0.883229
H	-0.188021	-0.826811	3.088101
H	-1.063604	-2.191672	0.650980
H	-1.379944	0.063621	3.494932
H	-2.923145	0.383464	1.178788

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.979764
O1	H45	0.972158
H2	O10	0.985520
H3	O12	0.990993
O4	H8	0.962469
O4	H5	0.976670
O6	H7	0.960778
O6	H9	0.979151
O10	H11	0.981196
O12	H13	0.962679
O14	H46	0.980554
O14	H15	0.998468
H16	O23	0.991435
O17	H19	1.051686
O17	H18	1.030841
O17	H25	1.027587
O20	H22	0.986165
O20	H21	0.984304
O23	H24	0.962645
O26	H28	0.963304
O26	H27	0.963377
O29	H31	0.962747
O29	H30	0.975184
O32	H34	0.978281
O32	H33	0.993153
O35	H36	0.962686
O35	H37	0.983267
O38	H39	0.974589
O38	H40	0.964468
O41	H42	0.977129
O41	H44	0.979141

Solvation input


CPCM Dielectric	-0.16258950Eh
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	-1144.79878683	Eh
Nuclear Repulsion	1481.25130593	Eh
Electronic Energy	-2626.05009276	Eh
One Electron Energy	-4513.45565335	Eh
Two Electron Energy	1887.40556059	Eh
Potential Energy	-2282.23459402	Eh
Kinetic Energy	1137.43580719	Eh
Virial Ratio	2.00647331

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.77155	-0.46985	-1.24140
y	-1.49481	0.77310	-0.72171
z	-1.74315	-0.11224	-1.85539
μ [Debye]			5.96344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79878683	Eh
Dispersion correction	-0.0208379	Eh
Final Single Point Energy	-1144.67364171	Eh
CPCM Dielectric	-0.1625895	Eh
Nuclear Repulsion	1481.25130593	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF238_orca
O	-0.440252	-0.089547	3.684030
H	2.286245	-1.702904	-0.397802
H	-1.559846	0.443063	-3.055013
O	3.176121	1.342701	1.268674
H	2.970023	0.440376	0.956697
O	2.325103	-2.962759	-1.612748
H	2.915487	-2.653064	-2.305662
H	3.956089	1.252253	1.825261
H	1.425944	-2.797977	-1.962974
O	2.034928	-0.962001	0.201138
H	1.561222	-0.336549	-0.388173
O	-0.663612	0.128085	-3.336466
H	-0.582753	0.334404	-4.273269
O	-2.542012	0.368942	0.274279
H	-2.227176	-0.568100	0.133686
H	0.928919	-1.629806	1.264851
O	-0.613877	2.006407	0.285092
H	-1.390832	1.329726	0.319725
H	-0.096711	1.995669	1.200635
O	0.965947	0.987941	-1.393623
H	0.489399	0.767707	-2.226268
H	1.754728	1.549870	-1.579768
O	0.232662	-2.019408	1.853675
H	0.595360	-2.853114	2.169936
H	0.035648	1.645790	-0.424698
O	-3.194304	0.344195	2.943125
H	-3.762609	-0.384496	3.215296
H	-3.608374	1.132452	3.310639
O	3.219144	2.454502	-1.356713
H	3.353380	2.164838	-0.435278
H	2.926277	3.368273	-1.279264
O	0.677173	1.976282	2.412524
H	0.323489	1.204209	2.927390
H	1.581743	1.734891	2.128891
O	-0.272590	-2.390669	-2.398992
H	-0.675021	-3.024985	-3.001045
H	-0.400730	-1.511057	-2.819095
O	-3.055769	0.955451	-2.442143
H	-3.009898	0.799292	-1.481811
H	-3.704694	0.318647	-2.758267
O	-1.752983	-2.133737	-0.041845
H	-1.265225	-2.236027	-0.882359
H	-0.190092	-0.826168	3.088591
H	-1.064359	-2.191380	0.651736
H	-1.381312	0.065077	3.495263
H	-2.922596	0.384328	1.177829

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.979662
O1	H45	0.972181
H2	O10	0.985305
H3	O12	0.990789
O4	H8	0.962455
O4	H5	0.976727
O6	H7	0.961558
O6	H9	0.978927
O10	H11	0.981262
O12	H13	0.962655
O14	H46	0.980553
O14	H15	0.998467
H16	O23	0.991603
O17	H19	1.051568
O17	H18	1.030900
O17	H25	1.027487
O20	H22	0.986200
O20	H21	0.984327
O23	H24	0.962620
O26	H28	0.963260
O26	H27	0.963347
O29	H31	0.962677
O29	H30	0.975175
O32	H34	0.978245
O32	H33	0.993114
O35	H36	0.962692
O35	H37	0.983170
O38	H39	0.974026
O38	H40	0.962579
O41	H42	0.977157
O41	H44	0.979071

Solvation input


CPCM Dielectric	-0.16254300Eh
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	-1144.79888167	Eh
Nuclear Repulsion	1481.62568531	Eh
Electronic Energy	-2626.42456698	Eh
One Electron Energy	-4514.20458609	Eh
Two Electron Energy	1887.78001910	Eh
Potential Energy	-2282.24538595	Eh
Kinetic Energy	1137.44650428	Eh
Virial Ratio	2.00646393

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.77620	-0.47238	-1.24859
y	-1.49099	0.77258	-0.71841
z	-1.74726	-0.11220	-1.85946
μ [Debye]			5.97873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79888167	Eh
Dispersion correction	-0.02084832	Eh
Final Single Point Energy	-1144.67366042	Eh
CPCM Dielectric	-0.162543	Eh
Nuclear Repulsion	1481.62568531	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF238_orca
O	-0.440252	-0.089547	3.684030
H	2.286245	-1.702904	-0.397802
H	-1.559846	0.443063	-3.055013
O	3.176121	1.342701	1.268674
H	2.970023	0.440376	0.956697
O	2.325103	-2.962759	-1.612748
H	2.915487	-2.653064	-2.305662
H	3.956089	1.252253	1.825261
H	1.425944	-2.797977	-1.962974
O	2.034928	-0.962001	0.201138
H	1.561222	-0.336549	-0.388173
O	-0.663612	0.128085	-3.336466
H	-0.582753	0.334404	-4.273269
O	-2.542012	0.368942	0.274279
H	-2.227176	-0.568100	0.133686
H	0.928919	-1.629806	1.264851
O	-0.613877	2.006407	0.285092
H	-1.390832	1.329726	0.319725
H	-0.096711	1.995669	1.200635
O	0.965947	0.987941	-1.393623
H	0.489399	0.767707	-2.226268
H	1.754728	1.549870	-1.579768
O	0.232662	-2.019408	1.853675
H	0.595360	-2.853114	2.169936
H	0.035648	1.645790	-0.424698
O	-3.194304	0.344195	2.943125
H	-3.762609	-0.384496	3.215296
H	-3.608374	1.132452	3.310639
O	3.219144	2.454502	-1.356713
H	3.353380	2.164838	-0.435278
H	2.926277	3.368273	-1.279264
O	0.677173	1.976282	2.412524
H	0.323489	1.204209	2.927390
H	1.581743	1.734891	2.128891
O	-0.272590	-2.390669	-2.398992
H	-0.675021	-3.024985	-3.001045
H	-0.400730	-1.511057	-2.819095
O	-3.055769	0.955451	-2.442143
H	-3.009898	0.799292	-1.481811
H	-3.704694	0.318647	-2.758267
O	-1.752983	-2.133737	-0.041845
H	-1.265225	-2.236027	-0.882359
H	-0.190092	-0.826168	3.088591
H	-1.064359	-2.191380	0.651736
H	-1.381312	0.065077	3.495263
H	-2.922596	0.384328	1.177829

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.979662
O1	H45	0.972181
H2	O10	0.985305
H3	O12	0.990789
O4	H8	0.962455
O4	H5	0.976727
O6	H7	0.961558
O6	H9	0.978927
O10	H11	0.981262
O12	H13	0.962655
O14	H46	0.980553
O14	H15	0.998467
H16	O23	0.991603
O17	H19	1.051568
O17	H18	1.030900
O17	H25	1.027487
O20	H22	0.986200
O20	H21	0.984327
O23	H24	0.962620
O26	H28	0.963260
O26	H27	0.963347
O29	H31	0.962677
O29	H30	0.975175
O32	H34	0.978245
O32	H33	0.993114
O35	H36	0.962692
O35	H37	0.983170
O38	H39	0.974026
O38	H40	0.962579
O41	H42	0.977157
O41	H44	0.979071

Solvation input


CPCM Dielectric	-0.16254210Eh
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	-1144.79884935	Eh
Nuclear Repulsion	1481.62568531	Eh
Electronic Energy	-2626.42453466	Eh
One Electron Energy	-4514.20294709	Eh
Two Electron Energy	1887.77841243	Eh
Potential Energy	-2282.24339033	Eh
Kinetic Energy	1137.44454098	Eh
Virial Ratio	2.00646564

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.77620	-0.47273	-1.24893
y	-1.49099	0.77252	-0.71847
z	-1.74726	-0.11223	-1.85949
μ [Debye]			5.97930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79884935	Eh
Dispersion correction	-0.02084832	Eh
Final Single Point Energy	-1144.6736281	Eh
CPCM Dielectric	-0.1625421	Eh
Nuclear Repulsion	1481.62568531	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF238_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497033
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H31O15
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