/15H2O/15-agua/gas CONF15

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF15_orca
O	1.604573	2.749927	-0.347064
H	-1.569109	3.544353	0.518371
H	0.057296	4.328386	1.760847
O	3.642314	-0.909648	0.057064
H	4.585485	-1.075623	0.005268
O	2.800570	0.489755	-2.037377
H	2.902140	1.422844	-1.819275
H	3.401910	-0.402737	-0.760368
H	1.840600	0.340587	-1.952487
O	-2.399771	3.029786	0.328966
H	-3.106953	3.676300	0.290270
O	-0.184755	4.359880	0.831906
H	0.546087	3.891555	0.360221
O	-2.268373	1.056733	-1.714727
H	-2.343880	1.824296	-1.121744
H	-2.809644	0.363025	-1.296175
O	-1.952543	-3.077392	-0.256407
H	-1.331754	-3.011460	-1.001181
H	-1.374632	-3.134209	0.524368
O	-2.466961	0.686325	1.899417
H	-2.528111	1.562574	1.482520
H	-2.963250	0.095390	1.307084
O	-3.466598	-0.950959	-0.163107
H	-4.369879	-1.260169	-0.250944
H	-2.890552	-1.766716	-0.195905
O	2.048770	-3.201847	-0.006340
H	2.653039	-2.436726	0.046571
H	1.558525	-3.092192	-0.837274
O	0.131518	0.092489	-1.299270
H	-0.752568	0.483752	-1.553269
H	0.088308	-0.025960	-0.315251
O	0.093855	-2.890288	1.669865
H	0.220164	-3.371474	2.489369
H	0.891250	-3.072793	1.090849
O	-0.024011	-0.174750	1.371025
H	0.004619	-1.123015	1.611389
H	-0.912874	0.167588	1.657687
O	0.177642	-2.473431	-2.024917
H	0.151213	-1.502097	-1.836541
H	0.221511	-2.568669	-2.978004
O	2.339823	1.173062	1.666172
H	2.943914	0.501825	1.317381
H	0.965638	2.153241	-0.752224
H	1.489215	0.699434	1.758797
H	1.959480	2.226575	0.419642

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	0.963549
O1	H45	0.993828
H2	O10	0.995315
H3	O12	0.960475
O4	H5	0.959063
O4	H8	0.991437
O6	H9	0.975192
O6	H7	0.963608
O10	H11	0.958949
O12	H13	0.987899
O14	H16	0.974367
O14	H15	0.972874
O17	H18	0.971810
O17	H19	0.973046
O20	H21	0.972294
O20	H22	0.972813
O23	H24	0.958771
O23	H25	0.999182
O26	H27	0.976397
O26	H28	0.970987
O29	H31	0.992064
O29	H30	0.999605
O32	H34	1.002201
O32	H33	0.958687
O35	H37	0.994710
O35	H36	0.978673
O38	H40	0.958838
O38	H39	0.989785
O41	H42	0.968060
O41	H44	0.977976

Total SCF energy

	Value	Units
Total Energy	-1144.28359417	Eh
Nuclear Repulsion	1469.71372668	Eh
Electronic Energy	-2613.99732085	Eh
One Electron Energy	-4509.88993992	Eh
Two Electron Energy	1895.89261907	Eh
Potential Energy	-2281.52753375	Eh
Kinetic Energy	1137.24393958	Eh
Virial Ratio	2.00619010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52016	0.12795	-0.39221
y	-0.40070	-0.03262	-0.43333
z	0.01630	-0.02455	-0.00825
μ [Debye]			1.48574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28359417	Eh
Dispersion correction	-0.02096816	Eh
Final Single Point Energy	-1144.15721636	Eh
Nuclear Repulsion	1469.71372668	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF15_orca
O	1.606469	2.750505	-0.345344
H	-1.570357	3.545595	0.519874
H	0.055779	4.333836	1.758326
O	3.644611	-0.907088	0.056960
H	4.587387	-1.074532	0.002989
O	2.802132	0.491166	-2.037485
H	2.900180	1.423847	-1.815400
H	3.401708	-0.406709	-0.763930
H	1.842918	0.337916	-1.952581
O	-2.400854	3.031176	0.329233
H	-3.108367	3.677168	0.289905
O	-0.186208	4.359822	0.830110
H	0.544724	3.890057	0.360480
O	-2.267964	1.057507	-1.716188
H	-2.342232	1.824735	-1.122866
H	-2.808952	0.363995	-1.297339
O	-1.954852	-3.077509	-0.256983
H	-1.334679	-3.012350	-1.002142
H	-1.376093	-3.133039	0.523187
O	-2.466847	0.685965	1.901423
H	-2.527056	1.562057	1.484378
H	-2.961681	0.094851	1.308374
O	-3.468218	-0.950769	-0.164321
H	-4.371234	-1.260866	-0.251060
H	-2.890989	-1.766197	-0.194197
O	2.049816	-3.201705	-0.005739
H	2.652576	-2.435509	0.047272
H	1.560099	-3.092469	-0.837068
O	0.130446	0.092462	-1.298250
H	-0.754908	0.481468	-1.552632
H	0.086882	-0.027057	-0.314372
O	0.095572	-2.889847	1.670936
H	0.220774	-3.373039	2.489403
H	0.889936	-3.076838	1.088726
O	-0.024674	-0.174901	1.372058
H	0.003664	-1.123100	1.612222
H	-0.913986	0.167627	1.657653
O	0.176804	-2.474657	-2.026761
H	0.154124	-1.503632	-1.837323
H	0.221133	-2.570014	-2.979770
O	2.340739	1.173892	1.668272
H	2.944406	0.503198	1.318130
H	0.967926	2.153754	-0.751261
H	1.489816	0.701009	1.758863
H	1.962839	2.225806	0.419388

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	0.963648
O1	H45	0.993541
H2	O10	0.995337
H3	O12	0.959593
O4	H5	0.959050
O4	H8	0.991585
O6	H9	0.975082
O6	H7	0.963758
O10	H11	0.958868
O12	H13	0.987671
O14	H16	0.974198
O14	H15	0.972721
O17	H18	0.971659
O17	H19	0.972991
O20	H21	0.972157
O20	H22	0.972617
O23	H24	0.958708
O23	H25	0.999504
O26	H27	0.976312
O26	H28	0.971011
O29	H31	0.992068
O29	H30	0.999944
O32	H34	1.002471
O32	H33	0.958665
O35	H37	0.994870
O35	H36	0.978552
O38	H40	0.958793
O38	H39	0.989591
O41	H42	0.967907
O41	H44	0.977699

Total SCF energy

	Value	Units
Total Energy	-1144.28345286	Eh
Nuclear Repulsion	1469.29377745	Eh
Electronic Energy	-2613.57723031	Eh
One Electron Energy	-4509.03862663	Eh
Two Electron Energy	1895.46139632	Eh
Potential Energy	-2281.52805142	Eh
Kinetic Energy	1137.24459857	Eh
Virial Ratio	2.00618939

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52239	0.12836	-0.39403
y	-0.41657	-0.02943	-0.44600
z	0.00948	-0.02241	-0.01293
μ [Debye]			1.51305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28345286	Eh
Dispersion correction	-0.02095626	Eh
Final Single Point Energy	-1144.15722645	Eh
Nuclear Repulsion	1469.29377745	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF15_orca
O	1.610465	2.750211	-0.343399
H	-1.571993	3.548135	0.518488
H	0.052771	4.344757	1.752979
O	3.648223	-0.907324	0.053968
H	4.591269	-1.073423	0.000875
O	2.803714	0.491685	-2.038101
H	2.897954	1.424053	-1.811687
H	3.407290	-0.400144	-0.763357
H	1.845284	0.334974	-1.954871
O	-2.402864	3.033066	0.330670
H	-3.111116	3.677956	0.289216
O	-0.188619	4.359719	0.825417
H	0.543479	3.888079	0.360085
O	-2.266530	1.057691	-1.717755
H	-2.341105	1.825409	-1.125423
H	-2.809118	0.365377	-1.299602
O	-1.958921	-3.077881	-0.258718
H	-1.339138	-3.013973	-1.004005
H	-1.379735	-3.132080	0.520955
O	-2.465838	0.685049	1.904741
H	-2.526144	1.561523	1.489058
H	-2.961536	0.094943	1.311970
O	-3.470468	-0.950750	-0.164367
H	-4.374216	-1.258537	-0.250951
H	-2.894626	-1.767448	-0.197519
O	2.050761	-3.203680	-0.005629
H	2.653472	-2.437603	0.046478
H	1.562540	-3.094991	-0.837822
O	0.128860	0.090521	-1.296188
H	-0.756065	0.482559	-1.549765
H	0.086244	-0.028449	-0.312247
O	0.096804	-2.891877	1.670849
H	0.220553	-3.376133	2.488870
H	0.894655	-3.072963	1.091140
O	-0.025624	-0.176264	1.373918
H	0.003360	-1.124168	1.614654
H	-0.915157	0.166545	1.659363
O	0.177495	-2.477582	-2.030542
H	0.149495	-1.507557	-1.839272
H	0.220033	-2.572649	-2.983589
O	2.343080	1.174045	1.670902
H	2.946255	0.504212	1.318796
H	0.971379	2.152842	-0.747893
H	1.492254	0.701742	1.760764
H	1.964524	2.228069	0.423660

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	0.963793
O1	H45	0.993161
H2	O10	0.995449
H3	O12	0.958574
O4	H5	0.959033
O4	H8	0.991615
O6	H9	0.974717
O6	H7	0.964082
O10	H11	0.958761
O12	H13	0.987393
O14	H16	0.973937
O14	H15	0.972527
O17	H18	0.971426
O17	H19	0.972771
O20	H21	0.971924
O20	H22	0.972275
O23	H24	0.958640
O23	H25	0.999844
O26	H27	0.976140
O26	H28	0.970937
O29	H31	0.992023
O29	H30	1.000544
O32	H34	1.002707
O32	H33	0.958632
O35	H37	0.995121
O35	H36	0.978425
O38	H40	0.958721
O38	H39	0.989099
O41	H42	0.967716
O41	H44	0.977267

Total SCF energy

	Value	Units
Total Energy	-1144.28318225	Eh
Nuclear Repulsion	1468.54380035	Eh
Electronic Energy	-2612.82698260	Eh
One Electron Energy	-4507.54590672	Eh
Two Electron Energy	1894.71892412	Eh
Potential Energy	-2281.52977236	Eh
Kinetic Energy	1137.24659011	Eh
Virial Ratio	2.00618739

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53123	0.12888	-0.40235
y	-0.39304	-0.03242	-0.42545
z	0.01483	-0.02301	-0.00818
μ [Debye]			1.48855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28318225	Eh
Dispersion correction	-0.02092897	Eh
Final Single Point Energy	-1144.15724035	Eh
Nuclear Repulsion	1468.54380035	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF15_orca
O	1.609470	2.748316	-0.343119
H	-1.573026	3.548736	0.517793
H	0.051809	4.350320	1.750408
O	3.649586	-0.905890	0.054233
H	4.592487	-1.072648	0.000116
O	2.804646	0.492816	-2.037605
H	2.898525	1.425158	-1.811374
H	3.407482	-0.401798	-0.764625
H	1.845992	0.336715	-1.956684
O	-2.403766	3.032918	0.330942
H	-3.112584	3.677231	0.289399
O	-0.189458	4.360802	0.821985
H	0.544005	3.889699	0.358161
O	-2.265717	1.057717	-1.717265
H	-2.342475	1.825787	-1.125620
H	-2.810214	0.365838	-1.300721
O	-1.959986	-3.077190	-0.258838
H	-1.340420	-3.015323	-1.004492
H	-1.380692	-3.133644	0.520528
O	-2.465255	0.684864	1.904950
H	-2.527579	1.561804	1.490544
H	-2.963372	0.095472	1.313384
O	-3.471062	-0.949864	-0.164233
H	-4.375208	-1.256640	-0.250740
H	-2.896292	-1.767040	-0.198536
O	2.051643	-3.203156	-0.005571
H	2.654914	-2.437507	0.045827
H	1.563803	-3.095510	-0.838069
O	0.129490	0.090524	-1.295378
H	-0.755273	0.482296	-1.549680
H	0.085709	-0.029847	-0.311715
O	0.097090	-2.891691	1.670367
H	0.220452	-3.376949	2.487839
H	0.892666	-3.076327	1.088876
O	-0.024795	-0.175940	1.374902
H	0.005511	-1.123764	1.615912
H	-0.914148	0.166105	1.661789
O	0.176617	-2.477916	-2.031012
H	0.151108	-1.507848	-1.840384
H	0.219550	-2.573506	-2.984000
O	2.344170	1.173576	1.671626
H	2.948163	0.503383	1.321413
H	0.971158	2.149156	-0.746096
H	1.494243	0.700163	1.764661
H	1.964479	2.228326	0.425193

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	0.963756
O1	H45	0.993340
H2	O10	0.995545
H3	O12	0.959317
O4	H5	0.959062
O4	H8	0.991590
O6	H9	0.974645
O6	H7	0.963979
O10	H11	0.958795
O12	H13	0.987440
O14	H16	0.974003
O14	H15	0.972557
O17	H18	0.971437
O17	H19	0.972718
O20	H21	0.971926
O20	H22	0.972344
O23	H24	0.958684
O23	H25	0.999657
O26	H27	0.976113
O26	H28	0.970891
O29	H31	0.991967
O29	H30	1.000480
O32	H34	1.002578
O32	H33	0.958621
O35	H37	0.995112
O35	H36	0.978455
O38	H40	0.958732
O38	H39	0.988950
O41	H42	0.967789
O41	H44	0.977318

Total SCF energy

	Value	Units
Total Energy	-1144.28316627	Eh
Nuclear Repulsion	1468.42456333	Eh
Electronic Energy	-2612.70772960	Eh
One Electron Energy	-4507.33823916	Eh
Two Electron Energy	1894.63050956	Eh
Potential Energy	-2281.52710038	Eh
Kinetic Energy	1137.24393410	Eh
Virial Ratio	2.00618973

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53652	0.13042	-0.40610
y	-0.40114	-0.03084	-0.43198
z	0.01426	-0.02269	-0.00843
μ [Debye]			1.50717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28316627	Eh
Dispersion correction	-0.02091917	Eh
Final Single Point Energy	-1144.15724631	Eh
Nuclear Repulsion	1468.42456333	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF15_orca
O	1.607883	2.745839	-0.341198
H	-1.574510	3.548631	0.516908
H	0.050879	4.356629	1.746649
O	3.650785	-0.905775	0.054083
H	4.593757	-1.071886	-0.000996
O	2.805935	0.494208	-2.037972
H	2.898767	1.426163	-1.810202
H	3.407333	-0.401993	-0.764582
H	1.847449	0.337036	-1.956595
O	-2.405502	3.032601	0.331491
H	-3.114230	3.677046	0.289758
O	-0.190668	4.363004	0.817615
H	0.542674	3.890091	0.355276
O	-2.265721	1.058533	-1.716970
H	-2.342048	1.825942	-1.124316
H	-2.809865	0.366224	-1.300541
O	-1.961484	-3.077071	-0.259390
H	-1.342055	-3.014550	-1.005134
H	-1.382143	-3.133541	0.519936
O	-2.465688	0.684576	1.905715
H	-2.527361	1.561519	1.491108
H	-2.962723	0.095234	1.313037
O	-3.472716	-0.948658	-0.165259
H	-4.376431	-1.257012	-0.250901
H	-2.896777	-1.764905	-0.195667
O	2.052734	-3.203046	-0.006403
H	2.656151	-2.437517	0.045276
H	1.564485	-3.095400	-0.838558
O	0.130192	0.090456	-1.295072
H	-0.754752	0.481305	-1.549155
H	0.087154	-0.029432	-0.311286
O	0.096508	-2.893444	1.668831
H	0.220499	-3.378728	2.486176
H	0.892980	-3.075961	1.088324
O	-0.023717	-0.176293	1.376484
H	0.004937	-1.124603	1.615807
H	-0.913024	0.166309	1.662561
O	0.175732	-2.478347	-2.031094
H	0.151909	-1.508264	-1.840231
H	0.218914	-2.573240	-2.984153
O	2.346083	1.172675	1.674440
H	2.949296	0.502501	1.322564
H	0.970535	2.145330	-0.743629
H	1.495455	0.700089	1.766648
H	1.965861	2.225472	0.425708

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	0.963729
O1	H45	0.993516
H2	O10	0.995597
H3	O12	0.959943
O4	H5	0.959074
O4	H8	0.991604
O6	H9	0.974690
O6	H7	0.963866
O10	H11	0.958826
O12	H13	0.987519
O14	H16	0.974062
O14	H15	0.972616
O17	H18	0.971460
O17	H19	0.972715
O20	H21	0.971973
O20	H22	0.972438
O23	H24	0.958706
O23	H25	0.999445
O26	H27	0.976124
O26	H28	0.970802
O29	H31	0.991998
O29	H30	1.000223
O32	H34	1.002332
O32	H33	0.958607
O35	H37	0.995029
O35	H36	0.978462
O38	H40	0.958744
O38	H39	0.988968
O41	H42	0.967892
O41	H44	0.977450

Total SCF energy

	Value	Units
Total Energy	-1144.28316696	Eh
Nuclear Repulsion	1468.19407105	Eh
Electronic Energy	-2612.47723801	Eh
One Electron Energy	-4506.86641199	Eh
Two Electron Energy	1894.38917398	Eh
Potential Energy	-2281.52383033	Eh
Kinetic Energy	1137.24066337	Eh
Virial Ratio	2.00619262

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53071	0.12958	-0.40113
y	-0.39956	-0.03099	-0.43054
z	0.01597	-0.02365	-0.00768
μ [Debye]			1.49584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28316696	Eh
Dispersion correction	-0.02091478	Eh
Final Single Point Energy	-1144.15725163	Eh
Nuclear Repulsion	1468.19407105	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF15_orca
O	1.607722	2.742350	-0.338682
H	-1.576549	3.549318	0.515349
H	0.049008	4.366126	1.739184
O	3.652681	-0.905674	0.053246
H	4.595739	-1.071131	-0.002156
O	2.807654	0.495945	-2.038447
H	2.898214	1.427645	-1.808534
H	3.409042	-0.400523	-0.764443
H	1.849575	0.336415	-1.956979
O	-2.407451	3.032454	0.332292
H	-3.116480	3.676534	0.289987
O	-0.192208	4.366278	0.810247
H	0.540338	3.888661	0.351397
O	-2.265702	1.059035	-1.716171
H	-2.341533	1.826085	-1.122918
H	-2.809520	0.366632	-1.299513
O	-1.962907	-3.076893	-0.259699
H	-1.343824	-3.013756	-1.005640
H	-1.383232	-3.132444	0.519395
O	-2.465576	0.684411	1.907149
H	-2.526464	1.561261	1.492226
H	-2.961660	0.095242	1.313557
O	-3.474592	-0.947619	-0.164328
H	-4.378696	-1.254582	-0.250831
H	-2.899924	-1.764350	-0.198314
O	2.054445	-3.202861	-0.007504
H	2.657030	-2.436793	0.045071
H	1.566186	-3.095446	-0.839594
O	0.130959	0.090213	-1.294159
H	-0.753730	0.481488	-1.547680
H	0.088240	-0.030234	-0.310515
O	0.096611	-2.894905	1.667730
H	0.220790	-3.381644	2.484191
H	0.891866	-3.078494	1.086182
O	-0.022258	-0.176926	1.378545
H	0.004959	-1.125511	1.616576
H	-0.911689	0.165924	1.663366
O	0.175427	-2.479064	-2.031530
H	0.150624	-1.509228	-1.839736
H	0.217661	-2.572668	-2.984772
O	2.349131	1.170949	1.678052
H	2.951217	0.501141	1.323593
H	0.970259	2.140846	-0.739592
H	1.497873	0.699337	1.769106
H	1.964284	2.224265	0.430362

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	0.963792
O1	H45	0.993467
H2	O10	0.995518
H3	O12	0.959744
O4	H5	0.959064
O4	H8	0.991541
O6	H9	0.974681
O6	H7	0.963912
O10	H11	0.958828
O12	H13	0.987565
O14	H16	0.974045
O14	H15	0.972659
O17	H18	0.971431
O17	H19	0.972675
O20	H21	0.971974
O20	H22	0.972405
O23	H24	0.958704
O23	H25	0.999224
O26	H27	0.976080
O26	H28	0.970726
O29	H31	0.991911
O29	H30	1.000022
O32	H34	1.002164
O32	H33	0.958616
O35	H37	0.994865
O35	H36	0.978373
O38	H40	0.958757
O38	H39	0.988930
O41	H42	0.967880
O41	H44	0.977420

Total SCF energy

	Value	Units
Total Energy	-1144.28314715	Eh
Nuclear Repulsion	1467.88805920	Eh
Electronic Energy	-2612.17120635	Eh
One Electron Energy	-4506.24264206	Eh
Two Electron Energy	1894.07143571	Eh
Potential Energy	-2281.52352426	Eh
Kinetic Energy	1137.24037712	Eh
Virial Ratio	2.00619286

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53959	0.13164	-0.40795
y	-0.39560	-0.03135	-0.42694
z	0.01235	-0.02301	-0.01066
μ [Debye]			1.50121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28314715	Eh
Dispersion correction	-0.02090741	Eh
Final Single Point Energy	-1144.15725639	Eh
Nuclear Repulsion	1467.8880592	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF15_orca
O	1.607722	2.742350	-0.338682
H	-1.576549	3.549318	0.515349
H	0.049008	4.366126	1.739184
O	3.652681	-0.905674	0.053246
H	4.595739	-1.071131	-0.002156
O	2.807654	0.495945	-2.038447
H	2.898214	1.427645	-1.808534
H	3.409042	-0.400523	-0.764443
H	1.849575	0.336415	-1.956979
O	-2.407451	3.032454	0.332292
H	-3.116480	3.676534	0.289987
O	-0.192208	4.366278	0.810247
H	0.540338	3.888661	0.351397
O	-2.265702	1.059035	-1.716171
H	-2.341533	1.826085	-1.122918
H	-2.809520	0.366632	-1.299513
O	-1.962907	-3.076893	-0.259699
H	-1.343824	-3.013756	-1.005640
H	-1.383232	-3.132444	0.519395
O	-2.465576	0.684411	1.907149
H	-2.526464	1.561261	1.492226
H	-2.961660	0.095242	1.313557
O	-3.474592	-0.947619	-0.164328
H	-4.378696	-1.254582	-0.250831
H	-2.899924	-1.764350	-0.198314
O	2.054445	-3.202861	-0.007504
H	2.657030	-2.436793	0.045071
H	1.566186	-3.095446	-0.839594
O	0.130959	0.090213	-1.294159
H	-0.753730	0.481488	-1.547680
H	0.088240	-0.030234	-0.310515
O	0.096611	-2.894905	1.667730
H	0.220790	-3.381644	2.484191
H	0.891866	-3.078494	1.086182
O	-0.022258	-0.176926	1.378545
H	0.004959	-1.125511	1.616576
H	-0.911689	0.165924	1.663366
O	0.175427	-2.479064	-2.031530
H	0.150624	-1.509228	-1.839736
H	0.217661	-2.572668	-2.984772
O	2.349131	1.170949	1.678052
H	2.951217	0.501141	1.323593
H	0.970259	2.140846	-0.739592
H	1.497873	0.699337	1.769106
H	1.964284	2.224265	0.430362

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	0.963792
O1	H45	0.993467
H2	O10	0.995518
H3	O12	0.959744
O4	H5	0.959064
O4	H8	0.991541
O6	H9	0.974681
O6	H7	0.963912
O10	H11	0.958828
O12	H13	0.987565
O14	H16	0.974045
O14	H15	0.972659
O17	H18	0.971431
O17	H19	0.972675
O20	H21	0.971974
O20	H22	0.972405
O23	H24	0.958704
O23	H25	0.999224
O26	H27	0.976080
O26	H28	0.970726
O29	H31	0.991911
O29	H30	1.000022
O32	H34	1.002164
O32	H33	0.958616
O35	H37	0.994865
O35	H36	0.978373
O38	H40	0.958757
O38	H39	0.988930
O41	H42	0.967880
O41	H44	0.977420

Total SCF energy

	Value	Units
Total Energy	-1144.28314590	Eh
Nuclear Repulsion	1467.88805920	Eh
Electronic Energy	-2612.17120510	Eh
One Electron Energy	-4506.24221599	Eh
Two Electron Energy	1894.07101089	Eh
Potential Energy	-2281.52344080	Eh
Kinetic Energy	1137.24029489	Eh
Virial Ratio	2.00619293

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53959	0.13165	-0.40794
y	-0.39560	-0.03134	-0.42694
z	0.01235	-0.02302	-0.01067
μ [Debye]			1.50118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.2831459	Eh
Dispersion correction	-0.02090741	Eh
Final Single Point Energy	-1144.15725515	Eh
Nuclear Repulsion	1467.8880592	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/gas CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496819
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges