/15H2O/14H2OH3O/gas CONF138

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF138_orca
O	2.221584	0.541126	1.910748
H	-0.966047	1.180269	1.652121
H	-1.853282	-5.404831	1.059220
O	1.531842	-1.884171	1.347528
H	1.815663	-0.950124	1.595527
O	-3.308211	0.748050	-0.682110
H	-3.085840	0.576732	0.258373
H	1.999174	-2.475769	1.943750
H	-4.266681	0.732312	-0.742277
O	-0.230482	1.774364	1.410947
H	-0.609677	2.683286	1.437263
O	-1.754022	-4.784001	1.784062
H	-2.240677	-5.152206	2.524030
O	-2.380229	0.050955	1.784946
H	-2.851795	0.072935	2.621042
H	4.094268	0.351714	-1.232922
O	0.425277	-0.723786	-2.278110
H	-0.480162	-1.126452	-2.035807
H	0.453463	0.193721	-1.891489
O	2.202996	-2.005136	-1.292250
H	3.078732	-1.539851	-1.401682
H	2.031504	-2.079516	-0.327433
O	4.366754	-0.557400	-1.451633
H	4.893410	-0.517482	-2.251823
H	1.267460	-1.341894	-1.839724
O	-1.186262	-2.202820	1.190859
H	-1.434801	-3.112184	1.459340
H	-0.212080	-2.126432	1.297706
O	-1.557078	4.058760	1.034162
H	-1.292636	4.970402	1.167139
H	-1.767340	3.954212	0.093467
O	0.504275	1.660658	-1.145572
H	0.230209	1.619704	-0.191828
H	-0.161274	2.245597	-1.549201
O	3.202636	1.806545	-0.600011
H	3.610131	2.675200	-0.594720
H	2.294204	1.914249	-0.942927
O	-1.940240	2.988176	-1.581808
H	-2.492674	2.220273	-1.329368
H	-2.332637	3.365581	-2.372282
O	-1.802183	-1.641219	-1.470706
H	-2.436009	-0.913913	-1.383826
H	2.764610	0.946900	1.220138
H	-1.631262	-1.953097	-0.560924
H	1.419705	1.090037	1.956820
H	-1.985691	-0.855492	1.679673

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	0.967715
O1	H45	0.972849
H2	O10	0.975792
H3	O12	0.959520
O4	H5	1.007225
O4	H8	0.961181
O6	H9	0.960486
O6	H7	0.981482
O10	H11	0.985201
O12	H13	0.959146
O14	H15	0.960164
O14	H46	0.994177
H16	O23	0.973946
O17	H19	0.996037
O17	H25	1.132922
O17	H18	1.020133
O20	H22	0.982758
O20	H21	0.997687
O20	H25	1.270766
O23	H24	0.958783
O26	H27	0.980202
O26	H28	0.982996
O29	H31	0.969560
O29	H30	0.958490
O32	H34	0.973666
O32	H33	0.993185
O35	H36	0.959501
O35	H37	0.976955
O38	H39	0.979073
O38	H40	0.959822
O41	H44	0.976824
O41	H42	0.968637

Total SCF energy

	Value	Units
Total Energy	-1144.67662533	Eh
Nuclear Repulsion	1454.60235254	Eh
Electronic Energy	-2599.27897788	Eh
One Electron Energy	-4462.49076217	Eh
Two Electron Energy	1863.21178430	Eh
Potential Energy	-2282.28352588	Eh
Kinetic Energy	1137.60690055	Eh
Virial Ratio	2.00621456

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.28971	0.40439	-1.88531
y	1.32269	-0.81451	0.50818
z	1.15920	-0.52997	0.62923
μ [Debye]			5.21445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67662533	Eh
Dispersion correction	-0.01991674	Eh
Final Single Point Energy	-1144.55473519	Eh
Nuclear Repulsion	1454.60235254	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF138_orca
O	2.221564	0.541136	1.910795
H	-0.964910	1.179386	1.652225
H	-1.855126	-5.405791	1.060199
O	1.531911	-1.884274	1.347384
H	1.815676	-0.950202	1.595289
O	-3.308288	0.748147	-0.682003
H	-3.086118	0.576034	0.258368
H	1.999706	-2.475770	1.943327
H	-4.266730	0.731613	-0.742571
O	-0.230462	1.774676	1.410607
H	-0.610863	2.683060	1.438243
O	-1.754667	-4.783918	1.783915
H	-2.240920	-5.150522	2.524977
O	-2.380026	0.051134	1.784923
H	-2.851541	0.072820	2.621029
H	4.094850	0.351848	-1.232441
O	0.425405	-0.723956	-2.278182
H	-0.480094	-1.126515	-2.036068
H	0.453749	0.193450	-1.891315
O	2.203445	-2.004862	-1.292518
H	3.078830	-1.538994	-1.402079
H	2.032109	-2.079451	-0.327657
O	4.367174	-0.557165	-1.451735
H	4.893771	-0.516896	-2.251983
H	1.267098	-1.342611	-1.839569
O	-1.186186	-2.202957	1.190467
H	-1.435189	-3.111995	1.459633
H	-0.212041	-2.126837	1.297569
O	-1.557374	4.059018	1.034167
H	-1.292917	4.970563	1.167780
H	-1.766089	3.954736	0.093096
O	0.504393	1.660763	-1.145749
H	0.230080	1.619574	-0.192076
H	-0.161299	2.245502	-1.549413
O	3.202778	1.806588	-0.600157
H	3.610205	2.675268	-0.594339
H	2.294305	1.914401	-0.942943
O	-1.940085	2.987655	-1.582113
H	-2.493269	2.220581	-1.328931
H	-2.333240	3.365804	-2.371844
O	-1.802186	-1.641220	-1.471006
H	-2.436330	-0.914206	-1.383965
H	2.764712	0.947126	1.220431
H	-1.631295	-1.953314	-0.561292
H	1.419619	1.089942	1.956818
H	-1.985565	-0.855335	1.679249

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	0.967698
O1	H45	0.972842
H2	O10	0.975789
H3	O12	0.959470
O4	H5	1.007209
O4	H8	0.961170
O6	H9	0.960496
O6	H7	0.981468
O10	H11	0.985206
O12	H13	0.959173
O14	H15	0.960141
O14	H46	0.994209
H16	O23	0.973938
O17	H19	0.996044
O17	H25	1.132944
O17	H18	1.020099
O20	H22	0.982790
O20	H21	0.997665
O20	H25	1.270664
O23	H24	0.958813
O26	H27	0.980206
O26	H28	0.982967
O29	H31	0.969562
O29	H30	0.958491
O32	H34	0.973658
O32	H33	0.993195
O35	H36	0.959498
O35	H37	0.976959
O38	H39	0.979038
O38	H40	0.959814
O41	H44	0.976824
O41	H42	0.968640

Total SCF energy

	Value	Units
Total Energy	-1144.67661714	Eh
Nuclear Repulsion	1454.57023324	Eh
Electronic Energy	-2599.24685038	Eh
One Electron Energy	-4462.42817936	Eh
Two Electron Energy	1863.18132898	Eh
Potential Energy	-2282.28355422	Eh
Kinetic Energy	1137.60693708	Eh
Virial Ratio	2.00621452

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29163	0.40475	-1.88688
y	1.32104	-0.81444	0.50660
z	1.16504	-0.53052	0.63452
μ [Debye]			5.22126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67661714	Eh
Dispersion correction	-0.0199155	Eh
Final Single Point Energy	-1144.55473609	Eh
Nuclear Repulsion	1454.57023324	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF138_orca
O	2.221564	0.541136	1.910795
H	-0.964910	1.179386	1.652225
H	-1.855126	-5.405791	1.060199
O	1.531911	-1.884274	1.347384
H	1.815676	-0.950202	1.595289
O	-3.308288	0.748147	-0.682003
H	-3.086118	0.576034	0.258368
H	1.999706	-2.475770	1.943327
H	-4.266730	0.731613	-0.742571
O	-0.230462	1.774676	1.410607
H	-0.610863	2.683060	1.438243
O	-1.754667	-4.783918	1.783915
H	-2.240920	-5.150522	2.524977
O	-2.380026	0.051134	1.784923
H	-2.851541	0.072820	2.621029
H	4.094850	0.351848	-1.232441
O	0.425405	-0.723956	-2.278182
H	-0.480094	-1.126515	-2.036068
H	0.453749	0.193450	-1.891315
O	2.203445	-2.004862	-1.292518
H	3.078830	-1.538994	-1.402079
H	2.032109	-2.079451	-0.327657
O	4.367174	-0.557165	-1.451735
H	4.893771	-0.516896	-2.251983
H	1.267098	-1.342611	-1.839569
O	-1.186186	-2.202957	1.190467
H	-1.435189	-3.111995	1.459633
H	-0.212041	-2.126837	1.297569
O	-1.557374	4.059018	1.034167
H	-1.292917	4.970563	1.167780
H	-1.766089	3.954736	0.093096
O	0.504393	1.660763	-1.145749
H	0.230080	1.619574	-0.192076
H	-0.161299	2.245502	-1.549413
O	3.202778	1.806588	-0.600157
H	3.610205	2.675268	-0.594339
H	2.294305	1.914401	-0.942943
O	-1.940085	2.987655	-1.582113
H	-2.493269	2.220581	-1.328931
H	-2.333240	3.365804	-2.371844
O	-1.802186	-1.641220	-1.471006
H	-2.436330	-0.914206	-1.383965
H	2.764712	0.947126	1.220431
H	-1.631295	-1.953314	-0.561292
H	1.419619	1.089942	1.956818
H	-1.985565	-0.855335	1.679249

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	0.967698
O1	H45	0.972842
H2	O10	0.975789
H3	O12	0.959470
O4	H5	1.007209
O4	H8	0.961170
O6	H9	0.960496
O6	H7	0.981468
O10	H11	0.985206
O12	H13	0.959173
O14	H15	0.960141
O14	H46	0.994209
H16	O23	0.973938
O17	H19	0.996044
O17	H25	1.132944
O17	H18	1.020099
O20	H22	0.982790
O20	H21	0.997665
O20	H25	1.270664
O23	H24	0.958813
O26	H27	0.980206
O26	H28	0.982967
O29	H31	0.969562
O29	H30	0.958491
O32	H34	0.973658
O32	H33	0.993195
O35	H36	0.959498
O35	H37	0.976959
O38	H39	0.979038
O38	H40	0.959814
O41	H44	0.976824
O41	H42	0.968640

Total SCF energy

	Value	Units
Total Energy	-1144.67661770	Eh
Nuclear Repulsion	1454.57023324	Eh
Electronic Energy	-2599.24685094	Eh
One Electron Energy	-4462.42812185	Eh
Two Electron Energy	1863.18127091	Eh
Potential Energy	-2282.28360183	Eh
Kinetic Energy	1137.60698413	Eh
Virial Ratio	2.00621448

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29163	0.40493	-1.88670
y	1.32104	-0.81435	0.50670
z	1.16504	-0.53084	0.63420
μ [Debye]			5.22066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.6766177	Eh
Dispersion correction	-0.0199155	Eh
Final Single Point Energy	-1144.55473665	Eh
Nuclear Repulsion	1454.57023324	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/gas CONF138_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497081
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 )

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