/15H2O/14H2OH3O/gas CONF14

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF14_orca
O	-2.308420	-0.403473	2.462358
H	-0.691450	-0.774501	5.298537
H	2.032679	-0.425634	1.837192
O	2.588786	2.236761	-0.485772
H	3.480461	2.591383	-0.485361
O	1.638632	-1.589941	3.155484
H	0.916665	-1.199289	3.715636
H	2.567976	1.506857	0.162930
H	2.312870	-1.915407	3.756836
O	-0.379662	-0.512112	4.430371
H	-1.155895	-0.477287	3.841967
O	1.944168	-0.013182	0.952118
H	0.992240	0.252533	0.893201
O	-2.064136	-2.478650	0.759402
H	-2.632887	-3.252538	0.776384
H	-1.584558	2.349376	-2.910544
O	0.651913	-0.899433	-2.599685
H	-0.258181	-0.895512	-2.156541
H	1.012204	0.147443	-2.694306
O	2.122656	-1.991765	-0.766248
H	2.168523	-1.242112	-0.110589
H	3.018537	-2.289085	-0.945848
O	-0.792822	2.940883	-2.802841
H	-0.910169	3.680583	-3.404218
H	1.269636	-1.405929	-1.992591
O	0.365074	-3.236093	1.243668
H	0.955355	-3.104169	0.489916
H	0.801498	-2.790410	1.991757
O	-0.304939	3.277963	-0.044497
H	0.648235	3.417503	-0.031331
H	-0.563277	3.337908	-0.981192
O	-0.589258	0.802230	0.645220
H	-1.195610	0.634722	1.390248
H	-0.552519	1.786820	0.456203
O	1.409303	1.392046	-2.773830
H	1.908060	1.709581	-1.984737
H	0.649896	2.007981	-2.900756
O	-2.794718	1.235775	-2.937304
H	-3.123349	0.900010	-3.773690
H	-2.556277	0.462534	-2.395945
O	-1.563374	-0.667991	-1.309680
H	-1.242300	-0.053894	-0.595272
H	-2.344352	-1.218296	1.908080
H	-1.893867	-1.440690	-0.812023
H	-3.211345	-0.103186	2.590172
H	-1.133485	-2.805877	0.948009

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	0.986130
O1	H45	0.960095
H2	O10	0.959047
H3	O12	0.980463
O4	H5	0.959605
O4	H8	0.976733
O6	H7	0.993789
O6	H9	0.960286
O10	H11	0.974664
O12	H13	0.990072
O14	H15	0.960556
O14	H46	1.004371
H16	O23	0.994146
O17	H18	1.012256
O17	H25	1.003336
O17	H19	1.111176
H19	O35	1.308835
O20	H21	0.996982
O20	H22	0.960863
O23	H24	0.960511
O26	H27	0.966425
O26	H28	0.974031
O29	H31	0.973514
O29	H30	0.963424
O32	H33	0.975084
O32	H34	1.003242
O35	H36	0.986030
O35	H37	0.985994
O38	H40	0.973563
O38	H39	0.959311
O41	H42	0.995280
O41	H44	0.976705

Total SCF energy

	Value	Units
Total Energy	-1144.68801706	Eh
Nuclear Repulsion	1488.59914575	Eh
Electronic Energy	-2633.28716281	Eh
One Electron Energy	-4529.60487204	Eh
Two Electron Energy	1896.31770922	Eh
Potential Energy	-2282.25180307	Eh
Kinetic Energy	1137.56378601	Eh
Virial Ratio	2.00626271

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12934	0.19269	0.06334
y	-0.66409	0.14078	-0.52331
z	1.68287	-1.00143	0.68144
μ [Debye]			2.18983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68801706	Eh
Dispersion correction	-0.02106136	Eh
Final Single Point Energy	-1144.5608239	Eh
Nuclear Repulsion	1488.59914575	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF14_orca
O	-2.308239	-0.405692	2.465651
H	-0.692109	-0.782805	5.299122
H	2.034600	-0.425104	1.835177
O	2.589365	2.238919	-0.488610
H	3.480191	2.596516	-0.485863
O	1.639100	-1.586706	3.156316
H	0.912479	-1.207253	3.718094
H	2.567153	1.511505	0.162889
H	2.313072	-1.915694	3.755683
O	-0.377647	-0.511495	4.435444
H	-1.152586	-0.467707	3.845615
O	1.944252	-0.013249	0.950102
H	0.992882	0.254279	0.893734
O	-2.063693	-2.478425	0.757137
H	-2.635378	-3.250537	0.773936
H	-1.588213	2.350587	-2.908236
O	0.654255	-0.898738	-2.601357
H	-0.255276	-0.895138	-2.157321
H	1.012760	0.148806	-2.698574
O	2.122125	-1.993751	-0.766311
H	2.167745	-1.246004	-0.108584
H	3.017841	-2.291803	-0.945205
O	-0.793998	2.939510	-2.803590
H	-0.910823	3.680421	-3.403748
H	1.272730	-1.404135	-1.994276
O	0.362868	-3.239106	1.245853
H	0.953226	-3.107541	0.492055
H	0.799986	-2.793697	1.993580
O	-0.303358	3.279319	-0.041952
H	0.650297	3.417757	-0.030744
H	-0.563107	3.338822	-0.978288
O	-0.590440	0.803724	0.645621
H	-1.196638	0.635436	1.390530
H	-0.555847	1.788109	0.455227
O	1.409305	1.393073	-2.777925
H	1.909391	1.710228	-1.989981
H	0.648969	2.008574	-2.902897
O	-2.794056	1.234726	-2.941005
H	-3.117519	0.895654	-3.777712
H	-2.557970	0.463582	-2.396064
O	-1.561238	-0.666733	-1.311591
H	-1.242772	-0.052611	-0.596223
H	-2.344685	-1.219423	1.910050
H	-1.893321	-1.439468	-0.815057
H	-3.211034	-0.104782	2.593859
H	-1.136147	-2.807523	0.956321

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	0.985991
O1	H45	0.960220
H2	O10	0.958350
H3	O12	0.980380
O4	H5	0.959924
O4	H8	0.976768
O6	H7	0.993759
O6	H9	0.960058
O10	H11	0.974857
O12	H13	0.989875
O14	H15	0.960866
O14	H46	1.004152
H16	O23	0.994263
O17	H18	1.012140
O17	H25	1.003237
O17	H19	1.111452
H19	O35	1.308337
O20	H21	0.996901
O20	H22	0.960804
O23	H24	0.960618
O26	H27	0.966459
O26	H28	0.973939
O29	H31	0.973517
O29	H30	0.963716
O32	H33	0.975031
O32	H34	1.003225
O35	H36	0.985662
O35	H37	0.986190
O38	H40	0.973324
O38	H39	0.958998
O41	H42	0.995147
O41	H44	0.976701

Total SCF energy

	Value	Units
Total Energy	-1144.68787974	Eh
Nuclear Repulsion	1488.05789979	Eh
Electronic Energy	-2632.74577953	Eh
One Electron Energy	-4528.52967505	Eh
Two Electron Energy	1895.78389552	Eh
Potential Energy	-2282.25030011	Eh
Kinetic Energy	1137.56242037	Eh
Virial Ratio	2.00626380

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14309	0.19653	0.05344
y	-0.67010	0.14315	-0.52695
z	1.69554	-1.00830	0.68724
μ [Debye]			2.20541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68787974	Eh
Dispersion correction	-0.02104195	Eh
Final Single Point Energy	-1144.56083783	Eh
Nuclear Repulsion	1488.05789979	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF14_orca
O	-2.308007	-0.406103	2.471001
H	-0.692621	-0.797144	5.301389
H	2.034028	-0.424898	1.834772
O	2.588960	2.242819	-0.491010
H	3.478491	2.604217	-0.486858
O	1.636861	-1.587708	3.158110
H	0.916191	-1.199264	3.721163
H	2.568552	1.513917	0.158787
H	2.313296	-1.915636	3.754988
O	-0.376211	-0.511908	4.443205
H	-1.149231	-0.464663	3.851108
O	1.943898	-0.013690	0.949488
H	0.992795	0.253710	0.892780
O	-2.065482	-2.477444	0.758657
H	-2.639211	-3.248361	0.771569
H	-1.589139	2.347672	-2.911646
O	0.657352	-0.897422	-2.603254
H	-0.252484	-0.892699	-2.160082
H	1.016450	0.150296	-2.701114
O	2.120652	-1.996539	-0.765075
H	2.166927	-1.246685	-0.109956
H	3.016100	-2.295406	-0.943774
O	-0.796457	2.938185	-2.803133
H	-0.911633	3.679875	-3.402753
H	1.274107	-1.403927	-1.995464
O	0.358598	-3.244314	1.249228
H	0.950393	-3.113424	0.496399
H	0.794549	-2.797815	1.996683
O	-0.301750	3.281593	-0.038919
H	0.652503	3.417805	-0.030330
H	-0.563164	3.340595	-0.974692
O	-0.592461	0.806103	0.646231
H	-1.198054	0.637137	1.391250
H	-0.555562	1.790800	0.458153
O	1.408964	1.395094	-2.783227
H	1.910316	1.713384	-1.997048
H	0.646221	2.008486	-2.905939
O	-2.794465	1.233411	-2.945095
H	-3.110473	0.891244	-3.783233
H	-2.558017	0.464008	-2.398213
O	-1.558999	-0.665353	-1.313470
H	-1.241462	-0.050904	-0.598221
H	-2.344184	-1.219477	1.915199
H	-1.889665	-1.438716	-0.817076
H	-3.211036	-0.106083	2.600089
H	-1.138002	-2.810339	0.950201

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	0.985800
O1	H45	0.960280
H2	O10	0.958099
H3	O12	0.980277
O4	H5	0.960152
O4	H8	0.976704
O6	H7	0.993621
O6	H9	0.959877
O10	H11	0.974870
O12	H13	0.989604
O14	H15	0.961064
O14	H46	1.003856
H16	O23	0.994397
O17	H18	1.012040
O17	H25	1.003166
O17	H19	1.111864
H19	O35	1.307797
O20	H21	0.996797
O20	H22	0.960772
O23	H24	0.960684
O26	H27	0.966491
O26	H28	0.973706
O29	H31	0.973391
O29	H30	0.963964
O32	H33	0.974857
O32	H34	1.003176
O35	H36	0.985261
O35	H37	0.986451
O38	H40	0.973123
O38	H39	0.958861
O41	H42	0.994967
O41	H44	0.976646

Total SCF energy

	Value	Units
Total Energy	-1144.68771085	Eh
Nuclear Repulsion	1487.25254144	Eh
Electronic Energy	-2631.94025228	Eh
One Electron Energy	-4526.91424023	Eh
Two Electron Energy	1894.97398794	Eh
Potential Energy	-2282.24841065	Eh
Kinetic Energy	1137.56069980	Eh
Virial Ratio	2.00626517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12497	0.19456	0.06959
y	-0.67352	0.14633	-0.52719
z	1.67275	-1.00959	0.66316
μ [Debye]			2.16061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68771085	Eh
Dispersion correction	-0.02101725	Eh
Final Single Point Energy	-1144.56086444	Eh
Nuclear Repulsion	1487.25254144	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF14_orca
O	-2.306001	-0.404596	2.476323
H	-0.690371	-0.813720	5.305887
H	2.031480	-0.423223	1.834360
O	2.587785	2.248133	-0.493583
H	3.475399	2.613400	-0.487983
O	1.634958	-1.587431	3.159192
H	0.916808	-1.196113	3.723748
H	2.571228	1.516282	0.152419
H	2.313506	-1.913912	3.754680
O	-0.375129	-0.510355	4.452462
H	-1.146494	-0.475282	3.858073
O	1.943198	-0.013025	0.948565
H	0.992154	0.252895	0.889752
O	-2.067992	-2.475658	0.757928
H	-2.643890	-3.244605	0.769581
H	-1.589482	2.344471	-2.914337
O	0.660627	-0.895479	-2.605270
H	-0.249430	-0.889915	-2.162820
H	1.020108	0.152648	-2.703897
O	2.118509	-1.998960	-0.764353
H	2.164887	-1.249108	-0.109419
H	3.013850	-2.299264	-0.941381
O	-0.798001	2.936540	-2.803130
H	-0.913025	3.678566	-3.402129
H	1.275396	-1.403585	-1.996997
O	0.354673	-3.250013	1.252676
H	0.945619	-3.119132	0.499354
H	0.789756	-2.800337	1.998606
O	-0.300203	3.284439	-0.036930
H	0.654555	3.416375	-0.031319
H	-0.563572	3.343101	-0.971863
O	-0.594624	0.808742	0.646874
H	-1.199068	0.639726	1.392459
H	-0.552848	1.794045	0.463116
O	1.408568	1.397885	-2.789147
H	1.910470	1.717208	-2.004078
H	0.643362	2.009092	-2.909195
O	-2.794603	1.230672	-2.950770
H	-3.101573	0.886923	-3.792087
H	-2.555345	0.461852	-2.404088
O	-1.556354	-0.663517	-1.314725
H	-1.240148	-0.048803	-0.599289
H	-2.341830	-1.217409	1.919832
H	-1.886886	-1.436795	-0.818508
H	-3.209418	-0.107383	2.608285
H	-1.142223	-2.810953	0.953974

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	0.985713
O1	H45	0.960162
H2	O10	0.959032
H3	O12	0.980147
O4	H5	0.959849
O4	H8	0.976319
O6	H7	0.993777
O6	H9	0.960012
O10	H11	0.974440
O12	H13	0.989271
O14	H15	0.960767
O14	H46	1.003945
H16	O23	0.994663
O17	H18	1.011927
O17	H25	1.003050
O17	H19	1.112441
H19	O35	1.307205
O20	H21	0.996678
O20	H22	0.960811
O23	H24	0.960538
O26	H27	0.966355
O26	H28	0.973610
O29	H31	0.973090
O29	H30	0.963847
O32	H33	0.974585
O32	H34	1.003162
O35	H36	0.984990
O35	H37	0.986674
O38	H40	0.973237
O38	H39	0.959275
O41	H42	0.994841
O41	H44	0.976443

Total SCF energy

	Value	Units
Total Energy	-1144.68756242	Eh
Nuclear Repulsion	1486.46636315	Eh
Electronic Energy	-2631.15392557	Eh
One Electron Energy	-4525.32804999	Eh
Two Electron Energy	1894.17412442	Eh
Potential Energy	-2282.24588841	Eh
Kinetic Energy	1137.55832599	Eh
Virial Ratio	2.00626714

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10963	0.19368	0.08405
y	-0.70062	0.15507	-0.54555
z	1.66415	-1.01338	0.65077
μ [Debye]			2.16902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68756242	Eh
Dispersion correction	-0.02099619	Eh
Final Single Point Energy	-1144.56087031	Eh
Nuclear Repulsion	1486.46636315	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF14_orca
O	-2.303414	-0.405205	2.480207
H	-0.689957	-0.824570	5.309884
H	2.030978	-0.422100	1.833457
O	2.587108	2.250314	-0.496134
H	3.473494	2.617998	-0.488058
O	1.634524	-1.586759	3.158411
H	0.916474	-1.197868	3.724756
H	2.570538	1.520529	0.151781
H	2.314235	-1.912604	3.753154
O	-0.374259	-0.514887	4.458682
H	-1.145791	-0.473614	3.864915
O	1.942929	-0.012558	0.947386
H	0.992694	0.256197	0.890093
O	-2.069683	-2.474345	0.758411
H	-2.646296	-3.242513	0.768818
H	-1.590130	2.344339	-2.913146
O	0.661996	-0.894358	-2.606037
H	-0.247450	-0.889454	-2.162571
H	1.019983	0.154486	-2.706744
O	2.116311	-2.000458	-0.764104
H	2.162935	-1.250791	-0.109156
H	3.011588	-2.302089	-0.939394
O	-0.797666	2.935626	-2.803930
H	-0.913959	3.677541	-3.402691
H	1.277285	-1.402098	-1.998128
O	0.352757	-3.252135	1.254880
H	0.943449	-3.122874	0.501197
H	0.787974	-2.800941	1.999812
O	-0.298357	3.285539	-0.036169
H	0.656698	3.414418	-0.032481
H	-0.563391	3.344588	-0.970480
O	-0.595334	0.809576	0.647665
H	-1.198706	0.641095	1.394230
H	-0.556353	1.794452	0.461395
O	1.408298	1.399278	-2.792560
H	1.910547	1.718371	-2.007743
H	0.642587	2.010427	-2.910882
O	-2.792687	1.227800	-2.955423
H	-3.095152	0.883192	-3.798251
H	-2.553964	0.459535	-2.407339
O	-1.554930	-0.662717	-1.314636
H	-1.240535	-0.047516	-0.598749
H	-2.342577	-1.215114	1.920081
H	-1.886733	-1.435482	-0.818577
H	-3.205928	-0.106516	2.614645
H	-1.143772	-2.811314	0.950360

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	0.985509
O1	H45	0.960115
H2	O10	0.959226
H3	O12	0.980102
O4	H5	0.959655
O4	H8	0.976040
O6	H7	0.993770
O6	H9	0.960157
O10	H11	0.974435
O12	H13	0.989171
O14	H15	0.960559
O14	H46	1.003844
H16	O23	0.994760
O17	H18	1.011819
O17	H25	1.002963
O17	H19	1.112821
H19	O35	1.306775
O20	H21	0.996560
O20	H22	0.960848
O23	H24	0.960456
O26	H27	0.966263
O26	H28	0.973609
O29	H31	0.972968
O29	H30	0.963719
O32	H33	0.974578
O32	H34	1.003094
O35	H36	0.984892
O35	H37	0.986821
O38	H40	0.973456
O38	H39	0.959478
O41	H42	0.994892
O41	H44	0.976388

Total SCF energy

	Value	Units
Total Energy	-1144.68752095	Eh
Nuclear Repulsion	1486.15666460	Eh
Electronic Energy	-2630.84418555	Eh
One Electron Energy	-4524.71048805	Eh
Two Electron Energy	1893.86630250	Eh
Potential Energy	-2282.24661672	Eh
Kinetic Energy	1137.55909576	Eh
Virial Ratio	2.00626642

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11520	0.19650	0.08129
y	-0.69384	0.15569	-0.53816
z	1.66277	-1.01458	0.64819
μ [Debye]			2.15135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68752095	Eh
Dispersion correction	-0.02098633	Eh
Final Single Point Energy	-1144.56087795	Eh
Nuclear Repulsion	1486.1566646	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF14_orca
O	-2.301454	-0.405184	2.481895
H	-0.690419	-0.830584	5.313112
H	2.030936	-0.422088	1.832522
O	2.585673	2.251740	-0.496940
H	3.471816	2.620371	-0.488441
O	1.634326	-1.586670	3.156890
H	0.916453	-1.200291	3.724963
H	2.569757	1.522353	0.151469
H	2.314722	-1.912249	3.750954
O	-0.373963	-0.522450	4.462548
H	-1.146046	-0.471291	3.869715
O	1.942447	-0.011574	0.946923
H	0.991918	0.256491	0.890159
O	-2.070429	-2.472271	0.757393
H	-2.648033	-3.239861	0.768505
H	-1.587356	2.342179	-2.917008
O	0.662179	-0.893320	-2.605909
H	-0.247134	-0.888459	-2.162425
H	1.020737	0.155546	-2.706233
O	2.114898	-2.000518	-0.763822
H	2.161863	-1.249891	-0.110058
H	3.010130	-2.302689	-0.938239
O	-0.797406	2.935978	-2.804390
H	-0.913977	3.677056	-3.404293
H	1.277018	-1.401872	-1.998125
O	0.351676	-3.251443	1.254975
H	0.941415	-3.123240	0.500396
H	0.789057	-2.801496	1.999470
O	-0.297772	3.285664	-0.036822
H	0.657481	3.413653	-0.033506
H	-0.563214	3.345131	-0.970940
O	-0.595664	0.809856	0.648089
H	-1.197575	0.641485	1.396059
H	-0.557272	1.794583	0.461683
O	1.408136	1.400170	-2.793525
H	1.910376	1.719937	-2.008972
H	0.642134	2.011269	-2.911794
O	-2.789780	1.225431	-2.958667
H	-3.091913	0.880338	-3.801077
H	-2.553388	0.457891	-2.408526
O	-1.554814	-0.662046	-1.314578
H	-1.240674	-0.046828	-0.598413
H	-2.341744	-1.215858	1.923077
H	-1.887066	-1.434818	-0.818708
H	-3.203753	-0.106063	2.617182
H	-1.145946	-2.809646	0.954260

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	0.985441
O1	H45	0.960166
H2	O10	0.958410
H3	O12	0.980121
O4	H5	0.959797
O4	H8	0.976060
O6	H7	0.993648
O6	H9	0.960131
O10	H11	0.974772
O12	H13	0.989235
O14	H15	0.960700
O14	H46	1.003617
H16	O23	0.994636
O17	H18	1.011707
O17	H25	1.003022
O17	H19	1.112991
H19	O35	1.306440
O20	H21	0.996521
O20	H22	0.960817
O23	H24	0.960557
O26	H27	0.966239
O26	H28	0.973667
O29	H31	0.972919
O29	H30	0.963795
O32	H33	0.974733
O32	H34	1.002950
O35	H36	0.984896
O35	H37	0.987010
O38	H40	0.973475
O38	H39	0.959181
O41	H42	0.995022
O41	H44	0.976450

Total SCF energy

	Value	Units
Total Energy	-1144.68756622	Eh
Nuclear Repulsion	1486.20461232	Eh
Electronic Energy	-2630.89217853	Eh
One Electron Energy	-4524.81448934	Eh
Two Electron Energy	1893.92231081	Eh
Potential Energy	-2282.24805415	Eh
Kinetic Energy	1137.56048793	Eh
Virial Ratio	2.00626523

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11638	0.19628	0.07990
y	-0.69041	0.15483	-0.53559
z	1.66935	-1.01419	0.65516
μ [Debye]			2.16049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68756622	Eh
Dispersion correction	-0.02098725	Eh
Final Single Point Energy	-1144.56088001	Eh
Nuclear Repulsion	1486.20461232	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF14_orca
O	-2.301454	-0.405184	2.481895
H	-0.690419	-0.830584	5.313112
H	2.030936	-0.422088	1.832522
O	2.585673	2.251740	-0.496940
H	3.471816	2.620371	-0.488441
O	1.634326	-1.586670	3.156890
H	0.916453	-1.200291	3.724963
H	2.569757	1.522353	0.151469
H	2.314722	-1.912249	3.750954
O	-0.373963	-0.522450	4.462548
H	-1.146046	-0.471291	3.869715
O	1.942447	-0.011574	0.946923
H	0.991918	0.256491	0.890159
O	-2.070429	-2.472271	0.757393
H	-2.648033	-3.239861	0.768505
H	-1.587356	2.342179	-2.917008
O	0.662179	-0.893320	-2.605909
H	-0.247134	-0.888459	-2.162425
H	1.020737	0.155546	-2.706233
O	2.114898	-2.000518	-0.763822
H	2.161863	-1.249891	-0.110058
H	3.010130	-2.302689	-0.938239
O	-0.797406	2.935978	-2.804390
H	-0.913977	3.677056	-3.404293
H	1.277018	-1.401872	-1.998125
O	0.351676	-3.251443	1.254975
H	0.941415	-3.123240	0.500396
H	0.789057	-2.801496	1.999470
O	-0.297772	3.285664	-0.036822
H	0.657481	3.413653	-0.033506
H	-0.563214	3.345131	-0.970940
O	-0.595664	0.809856	0.648089
H	-1.197575	0.641485	1.396059
H	-0.557272	1.794583	0.461683
O	1.408136	1.400170	-2.793525
H	1.910376	1.719937	-2.008972
H	0.642134	2.011269	-2.911794
O	-2.789780	1.225431	-2.958667
H	-3.091913	0.880338	-3.801077
H	-2.553388	0.457891	-2.408526
O	-1.554814	-0.662046	-1.314578
H	-1.240674	-0.046828	-0.598413
H	-2.341744	-1.215858	1.923077
H	-1.887066	-1.434818	-0.818708
H	-3.203753	-0.106063	2.617182
H	-1.145946	-2.809646	0.954260

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	0.985441
O1	H45	0.960166
H2	O10	0.958410
H3	O12	0.980121
O4	H5	0.959797
O4	H8	0.976060
O6	H7	0.993648
O6	H9	0.960131
O10	H11	0.974772
O12	H13	0.989235
O14	H15	0.960700
O14	H46	1.003617
H16	O23	0.994636
O17	H18	1.011707
O17	H25	1.003022
O17	H19	1.112991
H19	O35	1.306440
O20	H21	0.996521
O20	H22	0.960817
O23	H24	0.960557
O26	H27	0.966239
O26	H28	0.973667
O29	H31	0.972919
O29	H30	0.963795
O32	H33	0.974733
O32	H34	1.002950
O35	H36	0.984896
O35	H37	0.987010
O38	H40	0.973475
O38	H39	0.959181
O41	H42	0.995022
O41	H44	0.976450

Total SCF energy

	Value	Units
Total Energy	-1144.68757239	Eh
Nuclear Repulsion	1486.20461232	Eh
Electronic Energy	-2630.89218471	Eh
One Electron Energy	-4524.81460149	Eh
Two Electron Energy	1893.92241679	Eh
Potential Energy	-2282.24843363	Eh
Kinetic Energy	1137.56086124	Eh
Virial Ratio	2.00626491

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11638	0.19625	0.07987
y	-0.69041	0.15474	-0.53567
z	1.66935	-1.01426	0.65509
μ [Debye]			2.16048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68757239	Eh
Dispersion correction	-0.02098725	Eh
Final Single Point Energy	-1144.56088618	Eh
Nuclear Repulsion	1486.20461232	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/gas CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497083
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 )

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