/15H2O/14H2OH3O/gas CONF87

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF87_orca
O	-3.749407	-0.091193	0.523566
H	-2.418756	3.450565	-1.954300
H	2.936304	1.410304	1.792349
O	-0.441836	0.669606	-1.338952
H	-0.990013	1.441434	-1.572924
O	-0.236572	-1.802233	2.127004
H	-0.309297	-0.828440	2.034365
H	0.487459	0.941870	-1.529064
H	-0.238069	-2.008444	3.085214
O	-1.716724	3.137471	-1.379586
H	-2.114797	2.993416	-0.493618
O	2.404819	0.942217	1.143877
H	1.462807	1.061777	1.391886
O	-0.279757	0.797981	1.346735
H	-0.385200	0.679053	0.370249
H	-1.485762	-2.303153	1.140484
O	1.734529	-2.405637	-1.597717
H	1.964385	-2.215996	-0.607627
H	0.702540	-2.299208	-1.737980
O	2.847055	-0.595340	-3.004478
H	3.760925	-0.652177	-3.289476
H	2.705453	0.288071	-2.607427
O	-2.190764	-2.406850	0.452527
H	-2.627810	-3.245936	0.619831
H	2.223043	-1.738790	-2.189626
O	2.095633	1.564440	-1.556083
H	2.384423	1.456932	-0.630488
H	1.861371	2.515369	-1.668140
O	-0.128693	-2.301056	4.797638
H	0.634737	-2.773162	5.136646
H	-0.869948	-2.564529	5.347045
O	1.023056	4.012994	-1.580921
H	0.063598	3.886873	-1.512827
H	1.166469	4.721839	-2.210055
O	-0.704151	-1.990965	-1.880578
H	-0.758704	-1.015212	-1.860490
H	-1.261127	-2.291062	-1.138611
O	-2.666651	2.274503	1.018729
H	-3.212297	2.757622	1.644015
H	-3.126669	1.416619	0.835901
O	2.210263	-1.890086	0.816030
H	1.395279	-2.006437	1.343751
H	-4.460583	-0.216053	-0.108829
H	2.482540	-0.968320	0.964010
H	-3.218659	-0.911423	0.512083
H	-0.976850	1.435599	1.572584

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	H45	0.977038
O1	H43	0.959836
H2	O10	0.959778
H3	O12	0.960259
O4	H5	0.975171
O4	H8	0.986843
O6	H7	0.980889
O6	H9	0.980149
O10	H11	0.981913
O12	H13	0.981422
O14	H15	0.989337
O14	H46	0.971341
H16	O23	0.990488
O17	H18	1.033961
O17	H25	1.016704
O17	H19	1.046901
O20	H22	0.978834
O20	H21	0.958964
O23	H24	0.960763
O26	H28	0.985749
O26	H27	0.975543
O29	H30	0.959498
O29	H31	0.959544
O32	H33	0.970105
O32	H34	0.958560
O35	H37	0.975087
O35	H36	0.977483
O38	H39	0.960269
O38	H40	0.990458
O41	H42	0.977868
O41	H44	0.972464

Total SCF energy

	Value	Units
Total Energy	-1144.67841869	Eh
Nuclear Repulsion	1458.43543032	Eh
Electronic Energy	-2603.11384900	Eh
One Electron Energy	-4470.26910536	Eh
Two Electron Energy	1867.15525636	Eh
Potential Energy	-2282.26819461	Eh
Kinetic Energy	1137.58977592	Eh
Virial Ratio	2.00623128

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.18777	0.79569	-1.39208
y	2.15021	-1.05005	1.10016
z	2.41385	-0.42511	1.98875
μ [Debye]			6.77443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67841869	Eh
Dispersion correction	-0.02013965	Eh
Final Single Point Energy	-1144.55396058	Eh
Nuclear Repulsion	1458.43543032	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF87_orca
O	-3.753873	-0.091991	0.527524
H	-2.419110	3.449705	-1.954475
H	2.939801	1.412349	1.790675
O	-0.441783	0.668764	-1.338328
H	-0.991292	1.439916	-1.571549
O	-0.237489	-1.802528	2.127342
H	-0.311957	-0.828782	2.034314
H	0.486812	0.942398	-1.529534
H	-0.238552	-2.008910	3.085437
O	-1.716970	3.137837	-1.379283
H	-2.115547	2.993474	-0.493729
O	2.407577	0.943504	1.143846
H	1.465847	1.064482	1.391599
O	-0.279367	0.797871	1.348188
H	-0.384908	0.678561	0.371805
H	-1.491965	-2.299001	1.144351
O	1.735872	-2.404745	-1.597067
H	1.966262	-2.214889	-0.607466
H	0.703740	-2.299230	-1.736530
O	2.848329	-0.595224	-3.004830
H	3.762308	-0.652243	-3.289537
H	2.706167	0.288640	-2.609301
O	-2.191750	-2.406271	0.451459
H	-2.629492	-3.244495	0.618955
H	2.223555	-1.738404	-2.190276
O	2.096156	1.564647	-1.558237
H	2.384819	1.458411	-0.632567
H	1.860578	2.515113	-1.670638
O	-0.127784	-2.301781	4.798101
H	0.634965	-2.775345	5.137055
H	-0.870099	-2.566778	5.345081
O	1.024606	4.013565	-1.581212
H	0.065266	3.887378	-1.512368
H	1.167581	4.720986	-2.212023
O	-0.702373	-1.991130	-1.881500
H	-0.757966	-1.015381	-1.861521
H	-1.260767	-2.291140	-1.140630
O	-2.669115	2.272914	1.017316
H	-3.212114	2.756409	1.644227
H	-3.129549	1.414418	0.836960
O	2.210060	-1.890930	0.817368
H	1.395089	-2.006981	1.345147
H	-4.460036	-0.215697	-0.108706
H	2.482839	-0.969775	0.965841
H	-3.219582	-0.909459	0.511598
H	-0.977196	1.434619	1.573847

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	H45	0.976716
O1	H43	0.958519
H2	O10	0.959744
H3	O12	0.959930
O4	H5	0.975206
O4	H8	0.986775
O6	H7	0.981010
O6	H9	0.980072
O10	H11	0.981789
O12	H13	0.981261
O14	H15	0.989291
O14	H46	0.971255
H16	O23	0.990609
O17	H18	1.033651
O17	H25	1.016731
O17	H19	1.046843
O20	H22	0.978708
O20	H21	0.958993
O23	H24	0.960361
O26	H28	0.985655
O26	H27	0.975437
O29	H30	0.959656
O29	H31	0.959397
O32	H33	0.970049
O32	H34	0.958545
O35	H37	0.975038
O35	H36	0.977536
O38	H39	0.960017
O38	H40	0.990729
O41	H42	0.977853
O41	H44	0.972100

Total SCF energy

	Value	Units
Total Energy	-1144.67832658	Eh
Nuclear Repulsion	1458.10999794	Eh
Electronic Energy	-2602.78832452	Eh
One Electron Energy	-4469.61055000	Eh
Two Electron Energy	1866.82222548	Eh
Potential Energy	-2282.27399512	Eh
Kinetic Energy	1137.59566854	Eh
Virial Ratio	2.00622599

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.19106	0.79959	-1.39147
y	2.15364	-1.05223	1.10141
z	2.40650	-0.42679	1.97971
μ [Debye]			6.75781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67832658	Eh
Dispersion correction	-0.02012943	Eh
Final Single Point Energy	-1144.55397966	Eh
Nuclear Repulsion	1458.10999794	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF87_orca
O	-3.766125	-0.092191	0.537286
H	-2.419995	3.448113	-1.954449
H	2.949722	1.418180	1.785301
O	-0.443009	0.667020	-1.336782
H	-0.992463	1.438204	-1.569832
O	-0.242787	-1.801480	2.129970
H	-0.312744	-0.827187	2.037203
H	0.485179	0.940300	-1.529437
H	-0.241634	-2.009219	3.087575
O	-1.717994	3.138411	-1.377985
H	-2.118323	2.992921	-0.493649
O	2.414148	0.948670	1.142446
H	1.474152	1.068523	1.394831
O	-0.279205	0.797925	1.351790
H	-0.383625	0.677778	0.375648
H	-1.492926	-2.299124	1.140237
O	1.739525	-2.402432	-1.595765
H	1.967746	-2.215773	-0.605754
H	0.707586	-2.297740	-1.737172
O	2.851443	-0.595019	-3.006584
H	3.765644	-0.652333	-3.290644
H	2.708138	0.289725	-2.613905
O	-2.197433	-2.401317	0.451371
H	-2.635718	-3.239001	0.616662
H	2.228319	-1.736247	-2.188278
O	2.095753	1.565521	-1.564523
H	2.387445	1.460332	-0.639951
H	1.860283	2.516000	-1.675761
O	-0.126281	-2.304631	4.799986
H	0.635258	-2.781575	5.137643
H	-0.870659	-2.574470	5.341425
O	1.028053	4.014968	-1.583155
H	0.068912	3.889653	-1.512128
H	1.170421	4.718963	-2.217933
O	-0.698340	-1.992362	-1.882976
H	-0.755603	-1.016620	-1.862716
H	-1.256893	-2.292206	-1.142325
O	-2.674898	2.268970	1.015249
H	-3.213569	2.753442	1.644528
H	-3.137428	1.410507	0.836856
O	2.208243	-1.892944	0.821307
H	1.392316	-2.006836	1.348089
H	-4.462106	-0.213904	-0.107816
H	2.483238	-0.973198	0.969983
H	-3.226004	-0.905001	0.514809
H	-0.978161	1.433532	1.576080

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	H45	0.976164
O1	H43	0.956745
H2	O10	0.959704
H3	O12	0.959449
O4	H5	0.975160
O4	H8	0.986575
O6	H9	0.979880
O6	H7	0.981196
O10	H11	0.981571
O12	H13	0.980640
O14	H15	0.989036
O14	H46	0.971000
H16	O23	0.990611
O17	H18	1.032980
O17	H25	1.016756
O17	H19	1.046831
O20	H22	0.978522
O20	H21	0.959030
O23	H24	0.959755
O26	H28	0.985510
O26	H27	0.975183
O29	H30	0.959911
O29	H31	0.959202
O32	H33	0.969897
O32	H34	0.958551
O35	H37	0.974911
O35	H36	0.977631
O38	H39	0.959621
O38	H40	0.991321
O41	H42	0.977859
O41	H44	0.971421

Total SCF energy

	Value	Units
Total Energy	-1144.67807755	Eh
Nuclear Repulsion	1457.21643572	Eh
Electronic Energy	-2601.89451327	Eh
One Electron Energy	-4467.81003737	Eh
Two Electron Energy	1865.91552410	Eh
Potential Energy	-2282.28013408	Eh
Kinetic Energy	1137.60205653	Eh
Virial Ratio	2.00622012

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.16307	0.80276	-1.36031
y	2.14193	-1.05279	1.08914
z	2.37868	-0.42996	1.94871
μ [Debye]			6.64482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67807755	Eh
Dispersion correction	-0.02010182	Eh
Final Single Point Energy	-1144.5540069	Eh
Nuclear Repulsion	1457.21643572	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF87_orca
O	-3.770152	-0.091871	0.539568
H	-2.420283	3.447913	-1.953887
H	2.953793	1.420527	1.782881
O	-0.443140	0.666665	-1.336444
H	-0.992165	1.438182	-1.569161
O	-0.243978	-1.801069	2.130231
H	-0.313766	-0.826694	2.038208
H	0.484941	0.939530	-1.529651
H	-0.241889	-2.009551	3.087729
O	-1.718486	3.137656	-1.377444
H	-2.119248	2.991606	-0.493324
O	2.416516	0.949939	1.141942
H	1.477416	1.071925	1.395309
O	-0.278715	0.798014	1.353170
H	-0.382759	0.677991	0.377177
H	-1.496617	-2.296299	1.141865
O	1.741353	-2.401711	-1.595168
H	1.968702	-2.215613	-0.605049
H	0.709379	-2.297415	-1.737237
O	2.852976	-0.595393	-3.007305
H	3.767234	-0.652409	-3.291175
H	2.708940	0.289695	-2.615463
O	-2.197824	-2.399251	0.449907
H	-2.638629	-3.235801	0.615723
H	2.230429	-1.735571	-2.187557
O	2.095537	1.565576	-1.566611
H	2.388417	1.460604	-0.642472
H	1.860102	2.516241	-1.677515
O	-0.126241	-2.307026	4.800117
H	0.635234	-2.784206	5.137301
H	-0.870894	-2.578467	5.340525
O	1.028820	4.015281	-1.585103
H	0.069696	3.890957	-1.512651
H	1.170945	4.718540	-2.220771
O	-0.696521	-1.992671	-1.883798
H	-0.754120	-1.016940	-1.862757
H	-1.255706	-2.293047	-1.143963
O	-2.676416	2.267591	1.015422
H	-3.215121	2.752771	1.644296
H	-3.139446	1.409170	0.837453
O	2.207755	-1.893706	0.823226
H	1.390979	-2.006461	1.348885
H	-4.464746	-0.213262	-0.108366
H	2.484368	-0.974468	0.972236
H	-3.230280	-0.905066	0.519152
H	-0.978786	1.432439	1.577316

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	H45	0.976302
O1	H43	0.957609
H2	O10	0.959721
H3	O12	0.959647
O4	H5	0.975102
O4	H8	0.986468
O6	H9	0.979934
O6	H7	0.981196
O10	H11	0.981636
O12	H13	0.980298
O14	H15	0.988834
O14	H46	0.970997
H16	O23	0.990503
O17	H18	1.032790
O17	H25	1.016790
O17	H19	1.046915
O20	H22	0.978605
O20	H21	0.959010
O23	H24	0.960010
O26	H28	0.985644
O26	H27	0.975105
O29	H30	0.959811
O29	H31	0.959286
O32	H33	0.969858
O32	H34	0.958565
O35	H37	0.974818
O35	H36	0.977656
O38	H39	0.959732
O38	H40	0.991442
O41	H42	0.977831
O41	H44	0.971451

Total SCF energy

	Value	Units
Total Energy	-1144.67802571	Eh
Nuclear Repulsion	1456.91517128	Eh
Electronic Energy	-2601.59319699	Eh
One Electron Energy	-4467.21563162	Eh
Two Electron Energy	1865.62243462	Eh
Potential Energy	-2282.27640746	Eh
Kinetic Energy	1137.59838176	Eh
Virial Ratio	2.00622332

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.16406	0.80582	-1.35824
y	2.14468	-1.05397	1.09071
z	2.37850	-0.43247	1.94603
μ [Debye]			6.63867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67802571	Eh
Dispersion correction	-0.0200912	Eh
Final Single Point Energy	-1144.55402134	Eh
Nuclear Repulsion	1456.91517128	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF87_orca
O	-3.777672	-0.091531	0.543100
H	-2.420864	3.446606	-1.951886
H	2.960526	1.425140	1.779075
O	-0.441833	0.666570	-1.336227
H	-0.991912	1.437794	-1.567544
O	-0.245450	-1.799794	2.130344
H	-0.315347	-0.825329	2.039246
H	0.485339	0.940668	-1.531198
H	-0.242911	-2.008983	3.087800
O	-1.719027	3.135133	-1.376070
H	-2.119720	2.987954	-0.491855
O	2.421324	0.952176	1.140875
H	1.483590	1.076083	1.396508
O	-0.277596	0.799505	1.355507
H	-0.381077	0.678773	0.379893
H	-1.499437	-2.292529	1.141324
O	1.744360	-2.400882	-1.593476
H	1.971412	-2.213613	-0.603790
H	0.711985	-2.297628	-1.735177
O	2.856242	-0.596966	-3.007706
H	3.770537	-0.653012	-3.291543
H	2.710478	0.288968	-2.617944
O	-2.199961	-2.395050	0.448883
H	-2.642482	-3.231112	0.615750
H	2.232821	-1.735342	-2.187306
O	2.096421	1.565331	-1.569799
H	2.389056	1.461724	-0.645562
H	1.858782	2.515663	-1.681806
O	-0.127302	-2.313524	4.799594
H	0.635240	-2.789616	5.135247
H	-0.871015	-2.587674	5.340201
O	1.029551	4.015621	-1.589829
H	0.070540	3.892181	-1.515081
H	1.170677	4.718070	-2.226651
O	-0.693620	-1.992411	-1.884029
H	-0.751328	-1.016651	-1.862719
H	-1.254703	-2.292861	-1.145773
O	-2.678404	2.265360	1.016748
H	-3.218762	2.752111	1.643483
H	-3.142051	1.407021	0.839718
O	2.206806	-1.894342	0.827078
H	1.387776	-2.005323	1.349645
H	-4.472128	-0.210395	-0.108004
H	2.485858	-0.975772	0.976827
H	-3.237158	-0.905017	0.521924
H	-0.979942	1.431755	1.579005

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	H45	0.976915
O1	H43	0.959341
H2	O10	0.959768
H3	O12	0.960069
O4	H5	0.975131
O4	H8	0.986302
O6	H9	0.980045
O6	H7	0.981207
O10	H11	0.981862
O12	H13	0.979819
O14	H15	0.988487
O14	H46	0.971072
H16	O23	0.990313
O17	H18	1.032522
O17	H25	1.016942
O17	H19	1.047157
O20	H22	0.978795
O20	H21	0.958979
O23	H24	0.960557
O26	H28	0.985976
O26	H27	0.974979
O29	H30	0.959582
O29	H31	0.959439
O32	H33	0.969808
O32	H34	0.958589
O35	H37	0.974734
O35	H36	0.977697
O38	H39	0.960057
O38	H40	0.991491
O41	H42	0.977856
O41	H44	0.971630

Total SCF energy

	Value	Units
Total Energy	-1144.67796671	Eh
Nuclear Repulsion	1456.42727164	Eh
Electronic Energy	-2601.10523835	Eh
One Electron Energy	-4466.25132599	Eh
Two Electron Energy	1865.14608765	Eh
Potential Energy	-2282.26832565	Eh
Kinetic Energy	1137.59035894	Eh
Virial Ratio	2.00623037

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17005	0.81150	-1.35855
y	2.15188	-1.05567	1.09621
z	2.37017	-0.43367	1.93650
μ [Debye]			6.62692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67796671	Eh
Dispersion correction	-0.02007569	Eh
Final Single Point Energy	-1144.55403404	Eh
Nuclear Repulsion	1456.42727164	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF87_orca
O	-3.779313	-0.091459	0.542981
H	-2.421485	3.445025	-1.950815
H	2.961951	1.426647	1.777933
O	-0.441661	0.666831	-1.336047
H	-0.990682	1.438627	-1.568152
O	-0.245734	-1.799203	2.129634
H	-0.314430	-0.824493	2.039885
H	0.486100	0.939549	-1.530295
H	-0.243349	-2.009723	3.086804
O	-1.719322	3.134050	-1.375142
H	-2.119655	2.986916	-0.490737
O	2.422540	0.953417	1.140201
H	1.485110	1.077053	1.396925
O	-0.277416	0.800531	1.356363
H	-0.379979	0.679689	0.380732
H	-1.501648	-2.289994	1.141780
O	1.744964	-2.401061	-1.592816
H	1.970203	-2.215725	-0.602368
H	0.712948	-2.296746	-1.736256
O	2.856810	-0.597562	-3.007352
H	3.770983	-0.653490	-3.291656
H	2.711244	0.288370	-2.617600
O	-2.201391	-2.393811	0.448712
H	-2.643080	-3.230067	0.616251
H	2.235240	-1.735061	-2.184736
O	2.096294	1.565715	-1.570642
H	2.389947	1.461344	-0.646764
H	1.860448	2.516446	-1.682391
O	-0.128196	-2.316763	4.798507
H	0.635316	-2.792035	5.133239
H	-0.870956	-2.591960	5.339851
O	1.029099	4.015165	-1.592602
H	0.070207	3.891775	-1.516465
H	1.169408	4.717586	-2.229642
O	-0.692918	-1.991797	-1.883435
H	-0.750484	-1.016017	-1.862026
H	-1.254011	-2.292343	-1.145273
O	-2.678506	2.264675	1.017434
H	-3.219515	2.751686	1.643394
H	-3.142852	1.406894	0.839678
O	2.206514	-1.893383	0.827895
H	1.387682	-2.003486	1.351079
H	-4.476038	-0.209742	-0.105171
H	2.486234	-0.974915	0.976560
H	-3.239052	-0.905091	0.520062
H	-0.979939	1.432795	1.579302

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	H45	0.976936
O1	H43	0.958915
H2	O10	0.959759
H3	O12	0.960007
O4	H5	0.975175
O4	H8	0.986331
O6	H9	0.980050
O6	H7	0.981241
O10	H11	0.981879
O12	H13	0.979780
O14	H15	0.988422
O14	H46	0.971081
H16	O23	0.990334
O17	H18	1.032506
O17	H25	1.017003
O17	H19	1.047145
O20	H22	0.978760
O20	H21	0.958994
O23	H24	0.960460
O26	H28	0.985901
O26	H27	0.975026
O29	H30	0.959625
O29	H31	0.959416
O32	H33	0.969792
O32	H34	0.958594
O35	H37	0.974698
O35	H36	0.977711
O38	H39	0.960050
O38	H40	0.991465
O41	H42	0.977921
O41	H44	0.971560

Total SCF energy

	Value	Units
Total Energy	-1144.67797430	Eh
Nuclear Repulsion	1456.38862579	Eh
Electronic Energy	-2601.06660009	Eh
One Electron Energy	-4466.17738469	Eh
Two Electron Energy	1865.11078460	Eh
Potential Energy	-2282.26897019	Eh
Kinetic Energy	1137.59099589	Eh
Virial Ratio	2.00622981

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.16475	0.81115	-1.35361
y	2.15151	-1.05553	1.09598
z	2.37350	-0.43471	1.93879
μ [Debye]			6.62445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.6779743	Eh
Dispersion correction	-0.02007386	Eh
Final Single Point Energy	-1144.55403919	Eh
Nuclear Repulsion	1456.38862579	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF87_orca
O	-3.780897	-0.091177	0.542942
H	-2.422296	3.442410	-1.950162
H	2.963002	1.427848	1.777002
O	-0.440450	0.667151	-1.335689
H	-0.990021	1.438747	-1.567549
O	-0.246062	-1.797915	2.128974
H	-0.314534	-0.823056	2.040419
H	0.487277	0.940077	-1.530200
H	-0.244959	-2.009948	3.085728
O	-1.719584	3.133121	-1.374301
H	-2.119740	2.985781	-0.489887
O	2.423489	0.954494	1.139720
H	1.486153	1.079314	1.396299
O	-0.276725	0.802110	1.357024
H	-0.379248	0.681004	0.381448
H	-1.501411	-2.288810	1.139980
O	1.745227	-2.401338	-1.591440
H	1.971289	-2.214406	-0.601570
H	0.713198	-2.296879	-1.733904
O	2.857753	-0.598547	-3.006016
H	3.771898	-0.654664	-3.290450
H	2.712322	0.287521	-2.616772
O	-2.203392	-2.392123	0.449042
H	-2.643374	-3.228944	0.616813
H	2.235011	-1.736066	-2.184684
O	2.097333	1.565858	-1.570908
H	2.391170	1.462489	-0.646947
H	1.861465	2.516273	-1.684004
O	-0.128968	-2.320916	4.796794
H	0.635513	-2.795774	5.130215
H	-0.870788	-2.597449	5.338654
O	1.028474	4.014534	-1.595788
H	0.069804	3.890391	-1.518364
H	1.167491	4.716611	-2.233495
O	-0.692251	-1.990778	-1.882471
H	-0.749248	-1.014912	-1.861056
H	-1.254332	-2.291113	-1.145005
O	-2.678435	2.264320	1.017900
H	-3.219205	2.751176	1.644008
H	-3.143403	1.406974	0.839645
O	2.206345	-1.892263	0.828875
H	1.386966	-2.001961	1.351482
H	-4.479999	-0.209578	-0.101379
H	2.486264	-0.974031	0.977521
H	-3.240856	-0.904666	0.518425
H	-0.979626	1.433971	1.579969

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	H45	0.976734
O1	H43	0.958077
H2	O10	0.959729
H3	O12	0.959826
O4	H5	0.975268
O4	H8	0.986408
O6	H9	0.979968
O6	H7	0.981265
O10	H11	0.981846
O12	H13	0.979802
O14	H15	0.988396
O14	H46	0.971094
H16	O23	0.990377
O17	H18	1.032420
O17	H25	1.017061
O17	H19	1.047039
O20	H22	0.978661
O20	H21	0.959017
O23	H24	0.960209
O26	H28	0.985755
O26	H27	0.975053
O29	H30	0.959735
O29	H31	0.959364
O32	H33	0.969770
O32	H34	0.958597
O35	H37	0.974675
O35	H36	0.977764
O38	H39	0.959933
O38	H40	0.991470
O41	H42	0.978025
O41	H44	0.971391

Total SCF energy

	Value	Units
Total Energy	-1144.67799083	Eh
Nuclear Repulsion	1456.41592245	Eh
Electronic Energy	-2601.09391328	Eh
One Electron Energy	-4466.23139724	Eh
Two Electron Energy	1865.13748396	Eh
Potential Energy	-2282.27364216	Eh
Kinetic Energy	1137.59565133	Eh
Virial Ratio	2.00622571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.16499	0.81117	-1.35381
y	2.14849	-1.05537	1.09313
z	2.37105	-0.43401	1.93704
μ [Debye]			6.61838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67799083	Eh
Dispersion correction	-0.02007437	Eh
Final Single Point Energy	-1144.55404397	Eh
Nuclear Repulsion	1456.41592245	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF87_orca
O	-3.780897	-0.091177	0.542942
H	-2.422296	3.442410	-1.950162
H	2.963002	1.427848	1.777002
O	-0.440450	0.667151	-1.335689
H	-0.990021	1.438747	-1.567549
O	-0.246062	-1.797915	2.128974
H	-0.314534	-0.823056	2.040419
H	0.487277	0.940077	-1.530200
H	-0.244959	-2.009948	3.085728
O	-1.719584	3.133121	-1.374301
H	-2.119740	2.985781	-0.489887
O	2.423489	0.954494	1.139720
H	1.486153	1.079314	1.396299
O	-0.276725	0.802110	1.357024
H	-0.379248	0.681004	0.381448
H	-1.501411	-2.288810	1.139980
O	1.745227	-2.401338	-1.591440
H	1.971289	-2.214406	-0.601570
H	0.713198	-2.296879	-1.733904
O	2.857753	-0.598547	-3.006016
H	3.771898	-0.654664	-3.290450
H	2.712322	0.287521	-2.616772
O	-2.203392	-2.392123	0.449042
H	-2.643374	-3.228944	0.616813
H	2.235011	-1.736066	-2.184684
O	2.097333	1.565858	-1.570908
H	2.391170	1.462489	-0.646947
H	1.861465	2.516273	-1.684004
O	-0.128968	-2.320916	4.796794
H	0.635513	-2.795774	5.130215
H	-0.870788	-2.597449	5.338654
O	1.028474	4.014534	-1.595788
H	0.069804	3.890391	-1.518364
H	1.167491	4.716611	-2.233495
O	-0.692251	-1.990778	-1.882471
H	-0.749248	-1.014912	-1.861056
H	-1.254332	-2.291113	-1.145005
O	-2.678435	2.264320	1.017900
H	-3.219205	2.751176	1.644008
H	-3.143403	1.406974	0.839645
O	2.206345	-1.892263	0.828875
H	1.386966	-2.001961	1.351482
H	-4.479999	-0.209578	-0.101379
H	2.486264	-0.974031	0.977521
H	-3.240856	-0.904666	0.518425
H	-0.979626	1.433971	1.579969

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	H45	0.976734
O1	H43	0.958077
H2	O10	0.959729
H3	O12	0.959826
O4	H5	0.975268
O4	H8	0.986408
O6	H9	0.979968
O6	H7	0.981265
O10	H11	0.981846
O12	H13	0.979802
O14	H15	0.988396
O14	H46	0.971094
H16	O23	0.990377
O17	H18	1.032420
O17	H25	1.017061
O17	H19	1.047039
O20	H22	0.978661
O20	H21	0.959017
O23	H24	0.960209
O26	H28	0.985755
O26	H27	0.975053
O29	H30	0.959735
O29	H31	0.959364
O32	H33	0.969770
O32	H34	0.958597
O35	H37	0.974675
O35	H36	0.977764
O38	H39	0.959933
O38	H40	0.991470
O41	H42	0.978025
O41	H44	0.971391

Total SCF energy

	Value	Units
Total Energy	-1144.67797603	Eh
Nuclear Repulsion	1456.41592245	Eh
Electronic Energy	-2601.09389848	Eh
One Electron Energy	-4466.23052269	Eh
Two Electron Energy	1865.13662421	Eh
Potential Energy	-2282.27268988	Eh
Kinetic Energy	1137.59471385	Eh
Virial Ratio	2.00622653

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.16499	0.81118	-1.35381
y	2.14849	-1.05535	1.09314
z	2.37105	-0.43401	1.93704
μ [Debye]			6.61839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67797603	Eh
Dispersion correction	-0.02007437	Eh
Final Single Point Energy	-1144.55402917	Eh
Nuclear Repulsion	1456.41592245	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/gas CONF87_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497111
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 )
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