/9H2O/9Agua-solo/basicity/gas CONF11

Title:	/9H2O/9Agua-solo/basicity/gas CONF11_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497473
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
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]

28
/9H2O/9Agua-solo/basicity/gas CONF11_orca
O	-4.528615	-0.140054	0.098760
H	-5.168859	-0.501919	-0.517485
H	-4.995287	0.006312	0.924877
H	2.001377	1.238008	0.857598
H	1.856810	-2.846544	1.241050
H	2.142233	0.307117	-2.029597
O	-1.865043	-0.146717	-0.061677
H	-2.848169	-0.190154	-0.016878
O	1.180385	1.750617	1.160728
H	0.567858	1.054603	1.675992
H	-1.636032	0.705102	-0.462388
H	0.669686	2.023335	0.325830
O	1.552291	-1.983330	0.950542
H	0.978222	-2.122520	0.167510
O	3.026468	0.188556	0.295031
H	2.677881	-0.693825	0.551046
O	1.238202	0.345341	-2.356463
H	0.843756	-0.518209	-2.151122
O	-0.251035	-0.005118	2.161959
H	0.264600	-0.824267	2.111237
H	-0.979354	-0.110811	1.513960
O	-0.128400	-1.860837	-1.182040
H	-0.885810	-1.334707	-0.833826
H	-0.493630	-2.589757	-1.690392
O	-0.154629	2.053515	-0.999895
H	-0.316309	2.899257	-1.427715
H	0.372480	1.479839	-1.630409
H	3.936792	0.245436	0.597873

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	H3	0.960039
O1	H2	0.959488
H4	O9	1.014240
H5	O13	0.960346
H6	O17	0.962068
O7	H8	0.985104
O7	H11	0.968819
O9	H10	1.060718
O9	H12	1.015994
O13	H14	0.980851
O15	H28	0.961061
O15	H16	0.982676
O17	H18	0.971324
O19	H21	0.980572
O19	H20	0.969256
O22	H24	0.960801
O22	H23	0.985767
O25	H27	1.002245
O25	H26	0.961483

Total SCF energy

	Value	Units
Total Energy	-686.93839795	Eh
Nuclear Repulsion	622.21607664	Eh
Electronic Energy	-1309.15447459	Eh
One Electron Energy	-2173.42593288	Eh
Two Electron Energy	864.27145829	Eh
Potential Energy	-1369.62035833	Eh
Kinetic Energy	682.68196037	Eh
Virial Ratio	2.00623488

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95853	0.16838	-0.79015
y	-1.81996	0.63726	-1.18270
z	-0.77276	0.45693	-0.31583
μ [Debye]			3.70341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93839795	Eh
Dispersion correction	-0.01089535	Eh
Final Single Point Energy	-686.86823629	Eh
Nuclear Repulsion	622.21607664	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF11_orca
O	-4.530018	-0.139426	0.098117
H	-5.167391	-0.504413	-0.519110
H	-4.998906	0.006171	0.922458
H	2.001838	1.237927	0.857624
H	1.857174	-2.845877	1.241133
H	2.143721	0.308899	-2.031278
O	-1.866497	-0.147268	-0.059134
H	-2.849613	-0.189647	-0.016332
O	1.181364	1.749758	1.162635
H	0.570017	1.053235	1.678079
H	-1.636128	0.703636	-0.462124
H	0.669777	2.023621	0.328304
O	1.551600	-1.982939	0.950159
H	0.977971	-2.122817	0.166618
O	3.027211	0.188018	0.293015
H	2.678314	-0.693540	0.552020
O	1.239501	0.347496	-2.358266
H	0.844552	-0.516334	-2.153247
O	-0.251190	-0.003338	2.164134
H	0.263228	-0.823367	2.113760
H	-0.980379	-0.108195	1.516613
O	-0.128528	-1.861864	-1.182354
H	-0.886289	-1.335470	-0.834660
H	-0.493485	-2.591905	-1.688971
O	-0.151695	2.054795	-0.998880
H	-0.312767	2.900175	-1.427750
H	0.366356	1.475948	-1.632767
H	3.938138	0.244979	0.594289

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	H3	0.959475
O1	H2	0.959390
H4	O9	1.013992
H5	O13	0.960574
H6	O17	0.962302
O7	H8	0.984959
O7	H11	0.969282
O9	H10	1.060458
O9	H12	1.016283
O13	H14	0.981098
O15	H28	0.961144
O15	H16	0.982831
O17	H18	0.971710
O19	H21	0.980813
O19	H20	0.969335
O22	H24	0.960632
O22	H23	0.985994
O25	H27	1.002623
O25	H26	0.961531

Total SCF energy

	Value	Units
Total Energy	-686.93832309	Eh
Nuclear Repulsion	622.02580006	Eh
Electronic Energy	-1308.96412315	Eh
One Electron Energy	-2173.04915032	Eh
Two Electron Energy	864.08502717	Eh
Potential Energy	-1369.61571598	Eh
Kinetic Energy	682.67739289	Eh
Virial Ratio	2.00624150

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.96399	0.16919	-0.79480
y	-1.82835	0.63842	-1.18993
z	-0.77916	0.45821	-0.32095
μ [Debye]			3.72756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93832309	Eh
Dispersion correction	-0.01088797	Eh
Final Single Point Energy	-686.86823989	Eh
Nuclear Repulsion	622.02580006	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF11_orca
O	-4.531351	-0.138893	0.096849
H	-5.165965	-0.507078	-0.521270
H	-5.002500	0.006127	0.919737
H	2.001709	1.237790	0.858752
H	1.857471	-2.845017	1.241170
H	2.143959	0.309259	-2.035084
O	-1.867528	-0.147418	-0.057412
H	-2.850606	-0.189473	-0.014125
O	1.181212	1.749347	1.163437
H	0.569585	1.053204	1.678942
H	-1.637374	0.703847	-0.460138
H	0.670336	2.023127	0.328386
O	1.551229	-1.982213	0.950198
H	0.977511	-2.122308	0.166572
O	3.027623	0.187995	0.291286
H	2.678721	-0.693748	0.549905
O	1.239230	0.348371	-2.361006
H	0.844249	-0.515469	-2.155756
O	-0.251425	-0.002105	2.166025
H	0.262444	-0.822532	2.116189
H	-0.981258	-0.107113	1.519082
O	-0.128802	-1.862476	-1.182470
H	-0.886972	-1.337652	-0.833277
H	-0.493287	-2.593772	-1.687502
O	-0.151060	2.053403	-0.998688
H	-0.312271	2.899639	-1.425906
H	0.373927	1.479100	-1.631029
H	3.939079	0.244296	0.591195

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	H3	0.959248
O1	H2	0.959357
H4	O9	1.013775
H5	O13	0.960666
H6	O17	0.962439
O7	H8	0.984929
O7	H11	0.969439
O9	H10	1.060400
O9	H12	1.016494
O13	H14	0.981249
O15	H28	0.961180
O15	H16	0.982897
O17	H18	0.971780
O19	H21	0.980927
O19	H20	0.969353
O22	H24	0.960573
O22	H23	0.986001
O25	H27	1.002642
O25	H26	0.961571

Total SCF energy

	Value	Units
Total Energy	-686.93827870	Eh
Nuclear Repulsion	621.90221386	Eh
Electronic Energy	-1308.84049255	Eh
One Electron Energy	-2172.80800178	Eh
Two Electron Energy	863.96750922	Eh
Potential Energy	-1369.61554416	Eh
Kinetic Energy	682.67726547	Eh
Virial Ratio	2.00624162

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95724	0.16706	-0.79017
y	-1.83038	0.63817	-1.19221
z	-0.77608	0.45688	-0.31920
μ [Debye]			3.72494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9382787	Eh
Dispersion correction	-0.01088227	Eh
Final Single Point Energy	-686.86824688	Eh
Nuclear Repulsion	621.90221386	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF11_orca
O	-4.532508	-0.139155	0.094743
H	-5.164956	-0.509572	-0.524343
H	-5.006095	0.006379	0.916652
H	2.002333	1.237286	0.860961
H	1.857475	-2.844393	1.240957
H	2.143295	0.310068	-2.036626
O	-1.867614	-0.147232	-0.055182
H	-2.850780	-0.189643	-0.011263
O	1.181786	1.749255	1.163970
H	0.567901	1.054173	1.679143
H	-1.638323	0.703733	-0.458119
H	0.672882	2.022569	0.327632
O	1.551501	-1.981401	0.950925
H	0.976645	-2.120730	0.168132
O	3.027786	0.187862	0.289402
H	2.678891	-0.694328	0.545925
O	1.238733	0.349085	-2.362529
H	0.844741	-0.515148	-2.158803
O	-0.251394	-0.001617	2.167764
H	0.262522	-0.821910	2.118426
H	-0.981299	-0.107609	1.521314
O	-0.128847	-1.862424	-1.181454
H	-0.886899	-1.337572	-0.833116
H	-0.493187	-2.594175	-1.686195
O	-0.149809	2.053407	-0.997548
H	-0.310448	2.899726	-1.424700
H	0.374032	1.478574	-1.630422
H	3.939531	0.243015	0.588389

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	H3	0.959687
O1	H2	0.959410
H4	O9	1.013521
H5	O13	0.960465
H6	O17	0.962272
O7	H8	0.985060
O7	H11	0.969058
O9	H10	1.060847
O9	H12	1.016437
O13	H14	0.981141
O15	H28	0.961100
O15	H16	0.982747
O17	H18	0.971408
O19	H21	0.980762
O19	H20	0.969239
O22	H24	0.960712
O22	H23	0.985623
O25	H27	1.002682
O25	H26	0.961519

Total SCF energy

	Value	Units
Total Energy	-686.93823893	Eh
Nuclear Repulsion	621.84333494	Eh
Electronic Energy	-1308.78157387	Eh
One Electron Energy	-2172.68987607	Eh
Two Electron Energy	863.90830220	Eh
Potential Energy	-1369.61709132	Eh
Kinetic Energy	682.67885239	Eh
Virial Ratio	2.00623922

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95853	0.16683	-0.79170
y	-1.83494	0.63870	-1.19624
z	-0.78091	0.45689	-0.32402
μ [Debye]			3.73806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93823893	Eh
Dispersion correction	-0.01087969	Eh
Final Single Point Energy	-686.86824897	Eh
Nuclear Repulsion	621.84333494	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF11_orca
O	-4.532508	-0.139155	0.094743
H	-5.164956	-0.509572	-0.524343
H	-5.006095	0.006379	0.916652
H	2.002333	1.237286	0.860961
H	1.857475	-2.844393	1.240957
H	2.143295	0.310068	-2.036626
O	-1.867614	-0.147232	-0.055182
H	-2.850780	-0.189643	-0.011263
O	1.181786	1.749255	1.163970
H	0.567901	1.054173	1.679143
H	-1.638323	0.703733	-0.458119
H	0.672882	2.022569	0.327632
O	1.551501	-1.981401	0.950925
H	0.976645	-2.120730	0.168132
O	3.027786	0.187862	0.289402
H	2.678891	-0.694328	0.545925
O	1.238733	0.349085	-2.362529
H	0.844741	-0.515148	-2.158803
O	-0.251394	-0.001617	2.167764
H	0.262522	-0.821910	2.118426
H	-0.981299	-0.107609	1.521314
O	-0.128847	-1.862424	-1.181454
H	-0.886899	-1.337572	-0.833116
H	-0.493187	-2.594175	-1.686195
O	-0.149809	2.053407	-0.997548
H	-0.310448	2.899726	-1.424700
H	0.374032	1.478574	-1.630422
H	3.939531	0.243015	0.588389

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	H3	0.959687
O1	H2	0.959410
H4	O9	1.013521
H5	O13	0.960465
H6	O17	0.962272
O7	H8	0.985060
O7	H11	0.969058
O9	H10	1.060847
O9	H12	1.016437
O13	H14	0.981141
O15	H28	0.961100
O15	H16	0.982747
O17	H18	0.971408
O19	H21	0.980762
O19	H20	0.969239
O22	H24	0.960712
O22	H23	0.985623
O25	H27	1.002682
O25	H26	0.961519

Total SCF energy

	Value	Units
Total Energy	-686.93824090	Eh
Nuclear Repulsion	621.84333494	Eh
Electronic Energy	-1308.78157584	Eh
One Electron Energy	-2172.68993953	Eh
Two Electron Energy	863.90836369	Eh
Potential Energy	-1369.61721414	Eh
Kinetic Energy	682.67897325	Eh
Virial Ratio	2.00623905

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95853	0.16685	-0.79169
y	-1.83494	0.63872	-1.19622
z	-0.78091	0.45692	-0.32399
μ [Debye]			3.73798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9382409	Eh
Dispersion correction	-0.01087969	Eh
Final Single Point Energy	-686.86825094	Eh
Nuclear Repulsion	621.84333494	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