/9H2O/9Agua-solo/gas CONF9

Title:	/9H2O/9Agua-solo/gas CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497361
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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]

27
/9H2O/9Agua-solo/gas CONF9_orca
O	1.048195	-1.452893	-1.787872
H	0.394228	-1.011057	-2.369712
H	0.524210	-1.902669	-1.106049
H	0.963458	-0.322560	2.401098
H	0.347074	-1.877753	1.162436
H	-1.244816	0.473423	-2.482302
O	-0.211343	1.143336	2.499009
H	-0.250066	1.745569	3.243526
O	-1.740351	1.407746	-1.075115
H	-2.478126	2.013368	-1.166722
H	0.112877	1.668837	1.712793
H	-1.966774	0.790529	-0.318472
O	-0.361213	-2.257857	0.568693
H	-0.500869	-3.161096	0.859049
O	1.466449	-1.059936	2.013651
H	1.997287	-0.643542	1.312488
O	-0.915985	-0.144540	-3.165800
H	-1.652480	-0.723000	-3.369231
O	2.363553	0.244435	-0.336165
H	1.892933	-0.385321	-0.960232
H	3.256454	0.345654	-0.670084
O	-2.179789	-0.164265	0.951313
H	-1.679959	0.276941	1.659865
H	-1.688695	-0.992620	0.794753
O	0.607473	2.302716	0.308292
H	-0.139360	2.157596	-0.295089
H	1.307694	1.695880	0.001368

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	H3	0.970434
O1	H2	0.980525
H4	O15	0.973056
H5	O13	0.999340
H6	O17	0.978355
O7	H8	0.958379
O7	H11	0.999703
O9	H12	1.002364
O9	H10	0.958896
O13	H14	0.958984
O15	H16	0.973038
O17	H18	0.958345
O19	H20	1.003761
O19	H21	0.958655
O22	H23	0.972902
O22	H24	0.975631
O25	H26	0.971024
O25	H27	0.976095

Total SCF energy

	Value	Units
Total Energy	-686.55557865	Eh
Nuclear Repulsion	617.15757107	Eh
Electronic Energy	-1303.71314972	Eh
One Electron Energy	-2176.96252907	Eh
Two Electron Energy	873.24937935	Eh
Potential Energy	-1368.93861074	Eh
Kinetic Energy	682.38303210	Eh
Virial Ratio	2.00611467

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79816	0.06134	-0.73682
y	0.09214	0.01387	0.10601
z	0.38078	-0.06417	0.31661
μ [Debye]			2.05616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55557865	Eh
Dispersion correction	-0.01069898	Eh
Final Single Point Energy	-686.48294132	Eh
Nuclear Repulsion	617.15757107	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF9_orca
O	1.047793	-1.453513	-1.787294
H	0.395220	-1.007788	-2.367428
H	0.522328	-1.902340	-1.105659
H	0.963329	-0.319636	2.400499
H	0.346144	-1.878213	1.162651
H	-1.245346	0.472573	-2.482246
O	-0.214432	1.144838	2.498719
H	-0.249110	1.746277	3.244034
O	-1.741977	1.406505	-1.075056
H	-2.479233	2.013023	-1.165150
H	0.121296	1.666950	1.714662
H	-1.967690	0.788975	-0.318207
O	-0.361749	-2.258802	0.568389
H	-0.502693	-3.161452	0.859373
O	1.463897	-1.058493	2.011986
H	1.997703	-0.642751	1.312535
O	-0.914707	-0.143162	-3.166227
H	-1.650138	-0.721587	-3.372183
O	2.363083	0.244798	-0.337446
H	1.895793	-0.389100	-0.960064
H	3.256341	0.348128	-0.669509
O	-2.178950	-0.164483	0.951624
H	-1.680459	0.276537	1.661086
H	-1.687789	-0.992752	0.794853
O	0.606317	2.300409	0.308002
H	-0.140446	2.156787	-0.295833
H	1.307525	1.695191	-0.000643

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	H3	0.970662
O1	H2	0.980346
H4	O15	0.973355
H5	O13	0.999554
H6	O17	0.977897
O7	H8	0.958345
O7	H11	1.000030
O9	H12	1.002552
O9	H10	0.958920
O13	H14	0.958809
O15	H16	0.973151
O17	H18	0.958046
O19	H20	1.003912
O19	H21	0.958568
O22	H23	0.972794
O22	H24	0.975626
O25	H26	0.971030
O25	H27	0.976342

Total SCF energy

	Value	Units
Total Energy	-686.55560170	Eh
Nuclear Repulsion	617.24678785	Eh
Electronic Energy	-1303.80238955	Eh
One Electron Energy	-2177.14912313	Eh
Two Electron Energy	873.34673357	Eh
Potential Energy	-1368.93899481	Eh
Kinetic Energy	682.38339311	Eh
Virial Ratio	2.00611417

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.77890	0.05821	-0.72069
y	0.09375	0.01258	0.10633
z	0.38902	-0.06520	0.32383
μ [Debye]			2.02639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5556017	Eh
Dispersion correction	-0.01070066	Eh
Final Single Point Energy	-686.48294576	Eh
Nuclear Repulsion	617.24678785	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF9_orca
O	1.047974	-1.453716	-1.786437
H	0.395489	-1.007930	-2.366546
H	0.522248	-1.902620	-1.104927
H	0.962644	-0.319682	2.400080
H	0.345897	-1.878489	1.162639
H	-1.245331	0.472783	-2.482249
O	-0.211847	1.145175	2.499617
H	-0.247837	1.747059	3.244483
O	-1.742933	1.405662	-1.074647
H	-2.479940	2.012594	-1.164035
H	0.114034	1.669249	1.712656
H	-1.967980	0.788500	-0.317130
O	-0.362026	-2.259185	0.568302
H	-0.503757	-3.161619	0.859451
O	1.463155	-1.058490	2.011242
H	1.997233	-0.642625	1.312079
O	-0.913190	-0.141897	-3.166259
H	-1.648005	-0.720253	-3.374271
O	2.364015	0.244201	-0.337493
H	1.894945	-0.388022	-0.960648
H	3.256563	0.348662	-0.671001
O	-2.177981	-0.164380	0.952580
H	-1.679030	0.277123	1.661436
H	-1.686999	-0.992661	0.795361
O	0.607085	2.298628	0.307912
H	-0.140084	2.156087	-0.295754
H	1.307700	1.692777	-0.000988

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	H3	0.970752
O1	H2	0.980300
H4	O15	0.973418
H5	O13	0.999660
H6	O17	0.977762
O7	H8	0.958324
O7	H11	1.000080
O9	H12	1.002680
O9	H10	0.958924
O13	H14	0.958771
O15	H16	0.973145
O17	H18	0.957976
O19	H20	1.004019
O19	H21	0.958531
O22	H23	0.972807
O22	H24	0.975618
O25	H26	0.971078
O25	H27	0.976389

Total SCF energy

	Value	Units
Total Energy	-686.55562407	Eh
Nuclear Repulsion	617.29555024	Eh
Electronic Energy	-1303.85117432	Eh
One Electron Energy	-2177.24623164	Eh
Two Electron Energy	873.39505733	Eh
Potential Energy	-1368.93932813	Eh
Kinetic Energy	682.38370405	Eh
Virial Ratio	2.00611375

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79134	0.06156	-0.72978
y	0.09900	0.01085	0.10985
z	0.38372	-0.06432	0.31940
μ [Debye]			2.04399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55562407	Eh
Dispersion correction	-0.01070268	Eh
Final Single Point Energy	-686.48295484	Eh
Nuclear Repulsion	617.29555024	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF9_orca
O	1.048261	-1.453680	-1.785273
H	0.394932	-1.010925	-2.366886
H	0.523369	-1.903228	-1.103646
H	0.959677	-0.320068	2.398403
H	0.346603	-1.878102	1.161926
H	-1.244609	0.474673	-2.482386
O	-0.211638	1.146360	2.499447
H	-0.246549	1.748591	3.244114
O	-1.744377	1.405105	-1.073824
H	-2.481876	2.011383	-1.163147
H	0.115693	1.669210	1.712155
H	-1.968601	0.788022	-0.315932
O	-0.362371	-2.258618	0.568617
H	-0.503899	-3.161315	0.859439
O	1.462527	-1.058232	2.011648
H	1.994988	-0.642826	1.311095
O	-0.910989	-0.140059	-3.166011
H	-1.645556	-0.718228	-3.376388
O	2.364733	0.244609	-0.337837
H	1.893775	-0.386494	-0.960815
H	3.256834	0.348926	-0.672708
O	-2.177750	-0.164606	0.953557
H	-1.678387	0.277505	1.661798
H	-1.686691	-0.992902	0.796475
O	0.607007	2.297889	0.307081
H	-0.140427	2.153165	-0.295588
H	1.307357	1.690772	0.000119

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	H3	0.970680
O1	H2	0.980380
H4	O15	0.973306
H5	O13	0.999726
H6	O17	0.978029
O7	H8	0.958347
O7	H11	1.000173
O9	H12	1.002730
O9	H10	0.958883
O13	H14	0.958890
O15	H16	0.973063
O17	H18	0.958189
O19	H20	1.004089
O19	H21	0.958574
O22	H23	0.972847
O22	H24	0.975647
O25	H26	0.970985
O25	H27	0.976374

Total SCF energy

	Value	Units
Total Energy	-686.55564705	Eh
Nuclear Repulsion	617.33894535	Eh
Electronic Energy	-1303.89459240	Eh
One Electron Energy	-2177.32846552	Eh
Two Electron Energy	873.43387312	Eh
Potential Energy	-1368.93894724	Eh
Kinetic Energy	682.38330018	Eh
Virial Ratio	2.00611437

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79422	0.06252	-0.73169
y	0.09208	0.01173	0.10380
z	0.37724	-0.06347	0.31377
μ [Debye]			2.04073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55564705	Eh
Dispersion correction	-0.01070551	Eh
Final Single Point Energy	-686.48295581	Eh
Nuclear Repulsion	617.33894535	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF9_orca
O	1.048261	-1.453680	-1.785273
H	0.394932	-1.010925	-2.366886
H	0.523369	-1.903228	-1.103646
H	0.959677	-0.320068	2.398403
H	0.346603	-1.878102	1.161926
H	-1.244609	0.474673	-2.482386
O	-0.211638	1.146360	2.499447
H	-0.246549	1.748591	3.244114
O	-1.744377	1.405105	-1.073824
H	-2.481876	2.011383	-1.163147
H	0.115693	1.669210	1.712155
H	-1.968601	0.788022	-0.315932
O	-0.362371	-2.258618	0.568617
H	-0.503899	-3.161315	0.859439
O	1.462527	-1.058232	2.011648
H	1.994988	-0.642826	1.311095
O	-0.910989	-0.140059	-3.166011
H	-1.645556	-0.718228	-3.376388
O	2.364733	0.244609	-0.337837
H	1.893775	-0.386494	-0.960815
H	3.256834	0.348926	-0.672708
O	-2.177750	-0.164606	0.953557
H	-1.678387	0.277505	1.661798
H	-1.686691	-0.992902	0.796475
O	0.607007	2.297889	0.307081
H	-0.140427	2.153165	-0.295588
H	1.307357	1.690772	0.000119

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	H3	0.970680
O1	H2	0.980380
H4	O15	0.973306
H5	O13	0.999726
H6	O17	0.978029
O7	H8	0.958347
O7	H11	1.000173
O9	H12	1.002730
O9	H10	0.958883
O13	H14	0.958890
O15	H16	0.973063
O17	H18	0.958189
O19	H20	1.004089
O19	H21	0.958574
O22	H23	0.972847
O22	H24	0.975647
O25	H26	0.970985
O25	H27	0.976374

Total SCF energy

	Value	Units
Total Energy	-686.55564467	Eh
Nuclear Repulsion	617.33894535	Eh
Electronic Energy	-1303.89459001	Eh
One Electron Energy	-2177.32849097	Eh
Two Electron Energy	873.43390096	Eh
Potential Energy	-1368.93880624	Eh
Kinetic Energy	682.38316157	Eh
Virial Ratio	2.00611458

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79422	0.06255	-0.73166
y	0.09208	0.01178	0.10386
z	0.37724	-0.06345	0.31379
μ [Debye]			2.04070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55564467	Eh
Dispersion correction	-0.01070551	Eh
Final Single Point Energy	-686.48295342	Eh
Nuclear Repulsion	617.33894535	Eh

Report data

This HTML file

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