/15H2O/14H2OH3O/gas CONF20

Title:	/15H2O/14H2OH3O/gas CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497091
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 )

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF20_orca
O	-3.277156	-0.239054	-1.997435
H	-1.632807	1.055624	0.695010
H	-1.432713	-2.134785	2.619903
O	2.817804	-1.442999	0.397665
H	3.193641	-0.639032	-0.069958
O	1.130808	1.644306	2.424927
H	0.258296	1.307890	2.148798
H	3.352342	-2.199488	0.142598
H	1.598841	0.862096	2.756128
O	-1.038657	0.471770	1.204934
H	-1.591523	-0.193798	1.669636
O	-2.234501	-1.704764	2.224572
H	-2.927421	-1.741056	2.888094
O	2.064801	2.695115	0.279825
H	2.483906	3.536737	0.478931
H	0.791394	-2.069482	3.208199
O	0.582998	0.413212	-2.613682
H	0.512607	-0.225225	-1.813352
H	-0.170455	0.185290	-3.263873
O	0.153382	2.616443	-1.626284
H	-0.748585	2.599923	-1.262522
H	0.789840	2.771689	-0.890681
O	0.024935	-2.671625	3.163056
H	0.128848	-3.321625	3.859757
H	0.418273	1.399964	-2.234870
O	-2.370767	-2.215258	-0.589077
H	-1.409366	-2.184237	-0.694987
H	-2.507570	-2.189869	0.372550
O	2.219213	-0.971228	2.985994
H	2.964589	-1.053738	3.585569
H	2.549632	-1.184816	2.085354
O	-1.455240	-0.095972	-4.028435
H	-1.494386	-0.806094	-4.672332
H	-2.209387	-0.198956	-3.411493
O	3.593944	0.711625	-0.797031
H	3.489000	0.753347	-1.750416
H	3.128729	1.493002	-0.429634
O	-2.434930	1.956941	-0.628501
H	-2.829525	1.245194	-1.180830
H	-3.121137	2.610655	-0.473267
O	0.303191	-1.051381	-0.570175
H	1.162196	-1.352263	-0.203152
H	-2.985429	-1.018102	-1.431286
H	-0.121672	-0.477020	0.113443
H	-4.203534	-0.380815	-2.209886
H	1.741174	2.312475	1.157163

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	0.960941
O1	H43	1.006253
H2	O10	0.976689
H3	O12	0.992002
O4	H8	0.960763
O4	H5	1.003139
O6	H9	0.969846
O6	H7	0.975039
O10	H11	0.982135
O12	H13	0.960061
O14	H15	0.961051
O14	H46	1.010381
H16	O23	0.975743
O17	H18	1.026199
O17	H25	1.069725
O17	H19	1.020974
O20	H22	0.985034
O20	H21	0.972697
O23	H24	0.958483
O26	H28	0.971641
O26	H27	0.967714
O29	H31	0.982827
O29	H30	0.960148
O32	H34	0.979776
O32	H33	0.959379
O35	H37	0.980793
O35	H36	0.960050
O38	H39	0.983543
O38	H40	0.960375
O41	H42	0.981390
O41	H44	0.988804

Total SCF energy

	Value	Units
Total Energy	-1144.68434826	Eh
Nuclear Repulsion	1486.35943564	Eh
Electronic Energy	-2631.04378391	Eh
One Electron Energy	-4525.29844948	Eh
Two Electron Energy	1894.25466558	Eh
Potential Energy	-2282.27143878	Eh
Kinetic Energy	1137.58709052	Eh
Virial Ratio	2.00623887

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81863	0.12546	-0.69318
y	-1.22614	0.29067	-0.93548
z	1.77397	-1.09005	0.68392
μ [Debye]			3.43224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68434826	Eh
Dispersion correction	-0.0208814	Eh
Final Single Point Energy	-1144.56029756	Eh
Nuclear Repulsion	1486.35943564	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF20_orca
O	-3.275730	-0.240579	-1.998374
H	-1.634151	1.052657	0.693981
H	-1.434382	-2.131838	2.624079
O	2.818434	-1.442556	0.396423
H	3.193481	-0.638944	-0.072445
O	1.131908	1.643086	2.423796
H	0.258848	1.306079	2.150357
H	3.353405	-2.199000	0.141973
H	1.601635	0.861957	2.755508
O	-1.038122	0.471692	1.204936
H	-1.588818	-0.194281	1.671738
O	-2.236036	-1.706198	2.224435
H	-2.930920	-1.742020	2.885512
O	2.064153	2.695026	0.280028
H	2.482292	3.537118	0.479691
H	0.791490	-2.070525	3.206905
O	0.582468	0.413730	-2.614222
H	0.510817	-0.225278	-1.814676
H	-0.171091	0.187479	-3.264852
O	0.153128	2.616131	-1.625886
H	-0.748769	2.599693	-1.261756
H	0.789242	2.773031	-0.890250
O	0.023166	-2.670274	3.164007
H	0.125623	-3.316836	3.863358
H	0.419693	1.400072	-2.233993
O	-2.370668	-2.215646	-0.589344
H	-1.409292	-2.184625	-0.695133
H	-2.508331	-2.189854	0.372219
O	2.220037	-0.971640	2.985726
H	2.964932	-1.055524	3.585794
H	2.550945	-1.183408	2.084734
O	-1.455341	-0.096824	-4.029448
H	-1.493936	-0.808396	-4.671692
H	-2.211100	-0.197609	-3.414182
O	3.594564	0.712228	-0.797298
H	3.490024	0.756175	-1.750442
H	3.131598	1.494030	-0.427689
O	-2.434336	1.957924	-0.629924
H	-2.831782	1.244363	-1.178025
H	-3.119757	2.611751	-0.472698
O	0.302495	-1.051959	-0.570944
H	1.162467	-1.352556	-0.205475
H	-2.985254	-1.017348	-1.428634
H	-0.121731	-0.478755	0.114581
H	-4.202229	-0.382123	-2.210962
H	1.742551	2.310994	1.157492

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	0.961056
O1	H43	1.006156
H2	O10	0.976650
H3	O12	0.991733
O4	H8	0.960805
O4	H5	1.003140
O6	H9	0.969968
O6	H7	0.974975
O10	H11	0.982186
O12	H13	0.959776
O14	H15	0.961158
O14	H46	1.010372
H16	O23	0.975634
O17	H18	1.026031
O17	H25	1.069551
O17	H19	1.020960
O20	H22	0.985098
O20	H21	0.972769
O23	H24	0.957931
O26	H28	0.971710
O26	H27	0.967676
O29	H31	0.982920
O29	H30	0.960201
O32	H34	0.979735
O32	H33	0.959324
O35	H37	0.980899
O35	H36	0.959866
O38	H39	0.983640
O38	H40	0.960214
O41	H42	0.981569
O41	H44	0.989179

Total SCF energy

	Value	Units
Total Energy	-1144.68433758	Eh
Nuclear Repulsion	1486.29726254	Eh
Electronic Energy	-2630.98160012	Eh
One Electron Energy	-4525.17967164	Eh
Two Electron Energy	1894.19807153	Eh
Potential Energy	-2282.27294874	Eh
Kinetic Energy	1137.58861117	Eh
Virial Ratio	2.00623752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81939	0.12634	-0.69304
y	-1.21854	0.28999	-0.92855
z	1.79034	-1.09195	0.69839
μ [Debye]			3.43872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68433758	Eh
Dispersion correction	-0.02087778	Eh
Final Single Point Energy	-1144.56029784	Eh
Nuclear Repulsion	1486.29726254	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF20_orca
O	-3.275941	-0.240966	-1.997564
H	-1.632200	1.052793	0.694991
H	-1.436705	-2.133830	2.623027
O	2.818891	-1.441920	0.394721
H	3.194192	-0.637675	-0.072908
O	1.133636	1.641667	2.423565
H	0.260369	1.305035	2.150479
H	3.354632	-2.197880	0.140384
H	1.604019	0.860671	2.754698
O	-1.037546	0.470419	1.205845
H	-1.589757	-0.194662	1.671824
O	-2.238130	-1.706027	2.225492
H	-2.933165	-1.743708	2.886110
O	2.064612	2.695140	0.280938
H	2.481244	3.537991	0.480707
H	0.790223	-2.069241	3.206999
O	0.581785	0.414564	-2.614896
H	0.510949	-0.224342	-1.815400
H	-0.171669	0.187094	-3.265191
O	0.153008	2.616007	-1.624928
H	-0.748957	2.599492	-1.260783
H	0.788848	2.772113	-0.888840
O	0.020924	-2.667811	3.166253
H	0.122797	-3.311630	3.867986
H	0.417896	1.400514	-2.234366
O	-2.370612	-2.215440	-0.588704
H	-1.409302	-2.184735	-0.695151
H	-2.508166	-2.189447	0.372872
O	2.221356	-0.972379	2.984994
H	2.965995	-1.057701	3.585208
H	2.551825	-1.184598	2.083919
O	-1.455980	-0.096714	-4.030116
H	-1.493787	-0.809111	-4.671482
H	-2.210952	-0.198768	-3.414085
O	3.595465	0.713232	-0.797639
H	3.491799	0.757653	-1.750776
H	3.132557	1.494980	-0.427855
O	-2.434259	1.957606	-0.628715
H	-2.829599	1.245864	-1.180665
H	-3.119699	2.611571	-0.472555
O	0.301895	-1.052475	-0.571933
H	1.162156	-1.352854	-0.206822
H	-2.985215	-1.020236	-1.431335
H	-0.121635	-0.478844	0.113903
H	-4.202141	-0.382363	-2.211645
H	1.741962	2.311574	1.158329

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	0.961078
O1	H43	1.006180
H2	O10	0.976599
H3	O12	0.991631
O4	H8	0.960823
O4	H5	1.003164
O6	H9	0.969981
O6	H7	0.974932
O10	H11	0.982042
O12	H13	0.959640
O14	H15	0.961191
O14	H46	1.010466
H16	O23	0.975586
O17	H18	1.025872
O17	H25	1.069467
O17	H19	1.020940
O20	H22	0.985133
O20	H21	0.972839
O23	H24	0.957763
O26	H28	0.971712
O26	H27	0.967673
O29	H31	0.982946
O29	H30	0.960221
O32	H34	0.979741
O32	H33	0.959317
O35	H37	0.980894
O35	H36	0.959786
O38	H39	0.983626
O38	H40	0.960148
O41	H42	0.981622
O41	H44	0.989344

Total SCF energy

	Value	Units
Total Energy	-1144.68433087	Eh
Nuclear Repulsion	1486.20799418	Eh
Electronic Energy	-2630.89232505	Eh
One Electron Energy	-4525.00191223	Eh
Two Electron Energy	1894.10958717	Eh
Potential Energy	-2282.27293242	Eh
Kinetic Energy	1137.58860155	Eh
Virial Ratio	2.00623752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81680	0.12567	-0.69113
y	-1.22047	0.29098	-0.92949
z	1.78165	-1.08951	0.69214
μ [Debye]			3.42972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68433087	Eh
Dispersion correction	-0.0208749	Eh
Final Single Point Energy	-1144.56030464	Eh
Nuclear Repulsion	1486.20799418	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF20_orca
O	-3.276170	-0.241403	-1.998660
H	-1.630110	1.053272	0.696298
H	-1.439446	-2.133894	2.623559
O	2.819733	-1.440887	0.392482
H	3.194974	-0.635757	-0.073795
O	1.135657	1.639676	2.423937
H	0.262511	1.303701	2.149727
H	3.356034	-2.196173	0.137434
H	1.605540	0.858312	2.754742
O	-1.037463	0.468474	1.206622
H	-1.592227	-0.195412	1.671007
O	-2.241036	-1.706771	2.225346
H	-2.936971	-1.744728	2.885230
O	2.064806	2.696058	0.282159
H	2.480106	3.539147	0.483401
H	0.787297	-2.065445	3.208097
O	0.580998	0.415284	-2.615821
H	0.510556	-0.223928	-1.816768
H	-0.172355	0.187437	-3.266067
O	0.152867	2.615952	-1.623829
H	-0.748929	2.598890	-1.259240
H	0.789131	2.770940	-0.887868
O	0.018773	-2.665117	3.169044
H	0.119916	-3.304949	3.875060
H	0.416751	1.401099	-2.234673
O	-2.370852	-2.215603	-0.588909
H	-1.409541	-2.184679	-0.695477
H	-2.508321	-2.190571	0.372683
O	2.223453	-0.974075	2.983532
H	2.968088	-1.060743	3.583494
H	2.553138	-1.186688	2.082372
O	-1.456414	-0.096724	-4.031472
H	-1.492885	-0.810098	-4.671914
H	-2.209573	-0.201402	-3.413664
O	3.596647	0.715496	-0.797773
H	3.494794	0.759557	-1.751202
H	3.131840	1.496606	-0.429327
O	-2.433675	1.956833	-0.628550
H	-2.829259	1.245339	-1.180389
H	-3.118972	2.610981	-0.471903
O	0.301769	-1.052962	-0.572902
H	1.162008	-1.352717	-0.207611
H	-2.984524	-1.018702	-1.429766
H	-0.121725	-0.479139	0.112590
H	-4.202425	-0.383753	-2.211442
H	1.743107	2.309889	1.159084

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	0.960983
O1	H43	1.006425
H2	O10	0.976550
H3	O12	0.991743
O4	H8	0.960794
O4	H5	1.003222
O6	H9	0.969924
O6	H7	0.974912
O10	H11	0.981917
O12	H13	0.959798
O14	H15	0.961130
O14	H46	1.010749
H16	O23	0.975582
O17	H18	1.025690
O17	H25	1.069618
O17	H19	1.020919
O20	H22	0.985135
O20	H21	0.972858
O23	H24	0.958162
O26	H28	0.971691
O26	H27	0.967694
O29	H31	0.982846
O29	H30	0.960181
O32	H34	0.979741
O32	H33	0.959374
O35	H37	0.980781
O35	H36	0.959866
O38	H39	0.983482
O38	H40	0.960250
O41	H42	0.981479
O41	H44	0.989201

Total SCF energy

	Value	Units
Total Energy	-1144.68432173	Eh
Nuclear Repulsion	1486.05096698	Eh
Electronic Energy	-2630.73528871	Eh
One Electron Energy	-4524.68140369	Eh
Two Electron Energy	1893.94611499	Eh
Potential Energy	-2282.27168625	Eh
Kinetic Energy	1137.58736453	Eh
Virial Ratio	2.00623860

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81677	0.12563	-0.69114
y	-1.21876	0.29112	-0.92764
z	1.78700	-1.08952	0.69748
μ [Debye]			3.43347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68432173	Eh
Dispersion correction	-0.02087222	Eh
Final Single Point Energy	-1144.56030785	Eh
Nuclear Repulsion	1486.05096698	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF20_orca
O	-3.276170	-0.241403	-1.998660
H	-1.630110	1.053272	0.696298
H	-1.439446	-2.133894	2.623559
O	2.819733	-1.440887	0.392482
H	3.194974	-0.635757	-0.073795
O	1.135657	1.639676	2.423937
H	0.262511	1.303701	2.149727
H	3.356034	-2.196173	0.137434
H	1.605540	0.858312	2.754742
O	-1.037463	0.468474	1.206622
H	-1.592227	-0.195412	1.671007
O	-2.241036	-1.706771	2.225346
H	-2.936971	-1.744728	2.885230
O	2.064806	2.696058	0.282159
H	2.480106	3.539147	0.483401
H	0.787297	-2.065445	3.208097
O	0.580998	0.415284	-2.615821
H	0.510556	-0.223928	-1.816768
H	-0.172355	0.187437	-3.266067
O	0.152867	2.615952	-1.623829
H	-0.748929	2.598890	-1.259240
H	0.789131	2.770940	-0.887868
O	0.018773	-2.665117	3.169044
H	0.119916	-3.304949	3.875060
H	0.416751	1.401099	-2.234673
O	-2.370852	-2.215603	-0.588909
H	-1.409541	-2.184679	-0.695477
H	-2.508321	-2.190571	0.372683
O	2.223453	-0.974075	2.983532
H	2.968088	-1.060743	3.583494
H	2.553138	-1.186688	2.082372
O	-1.456414	-0.096724	-4.031472
H	-1.492885	-0.810098	-4.671914
H	-2.209573	-0.201402	-3.413664
O	3.596647	0.715496	-0.797773
H	3.494794	0.759557	-1.751202
H	3.131840	1.496606	-0.429327
O	-2.433675	1.956833	-0.628550
H	-2.829259	1.245339	-1.180389
H	-3.118972	2.610981	-0.471903
O	0.301769	-1.052962	-0.572902
H	1.162008	-1.352717	-0.207611
H	-2.984524	-1.018702	-1.429766
H	-0.121725	-0.479139	0.112590
H	-4.202425	-0.383753	-2.211442
H	1.743107	2.309889	1.159084

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	0.960983
O1	H43	1.006425
H2	O10	0.976550
H3	O12	0.991743
O4	H8	0.960794
O4	H5	1.003222
O6	H9	0.969924
O6	H7	0.974912
O10	H11	0.981917
O12	H13	0.959798
O14	H15	0.961130
O14	H46	1.010749
H16	O23	0.975582
O17	H18	1.025690
O17	H25	1.069618
O17	H19	1.020919
O20	H22	0.985135
O20	H21	0.972858
O23	H24	0.958162
O26	H28	0.971691
O26	H27	0.967694
O29	H31	0.982846
O29	H30	0.960181
O32	H34	0.979741
O32	H33	0.959374
O35	H37	0.980781
O35	H36	0.959866
O38	H39	0.983482
O38	H40	0.960250
O41	H42	0.981479
O41	H44	0.989201

Total SCF energy

	Value	Units
Total Energy	-1144.68432243	Eh
Nuclear Repulsion	1486.05096698	Eh
Electronic Energy	-2630.73528941	Eh
One Electron Energy	-4524.68168241	Eh
Two Electron Energy	1893.94639300	Eh
Potential Energy	-2282.27174292	Eh
Kinetic Energy	1137.58742049	Eh
Virial Ratio	2.00623856

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81677	0.12563	-0.69114
y	-1.21876	0.29110	-0.92766
z	1.78700	-1.08956	0.69744
μ [Debye]			3.43345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68432243	Eh
Dispersion correction	-0.02087222	Eh
Final Single Point Energy	-1144.56030855	Eh
Nuclear Repulsion	1486.05096698	Eh

Report data

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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