/9H2O/9Agua-solo/basicity/gas CONF149

Title:	/9H2O/9Agua-solo/basicity/gas CONF149_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497530
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 CONF149_orca
O	-4.391794	-1.148258	-0.769691
H	-5.138341	-0.594731	-0.532613
H	-4.746071	-2.026527	-0.921243
H	1.512382	0.552816	1.456377
H	3.134473	-0.610930	-0.284429
H	-0.792190	-1.782170	0.609791
O	-0.517954	0.383695	-2.206554
H	0.182160	1.011407	-1.969901
O	1.133711	1.490838	1.344759
H	1.353874	1.776844	0.400813
H	-0.978765	0.755439	-2.961506
H	0.079449	1.475608	1.476896
O	3.398295	-0.113893	-1.073236
H	3.549761	-0.749747	-1.776494
O	2.041390	-0.903499	1.365494
H	2.515242	-1.197642	2.149101
O	-0.086298	-2.304722	1.051558
H	-0.088870	-3.181751	0.662704
O	1.709764	1.855659	-1.146124
H	2.089438	2.685135	-1.451086
H	2.409947	1.150302	-1.247254
O	-1.830870	-0.586761	-0.094130
H	-1.415917	-0.258368	-0.929276
H	-2.760656	-0.819329	-0.305627
O	-1.310259	1.396514	1.532871
H	-1.711553	1.327989	2.402784
H	-1.641335	0.647548	0.963982
H	1.254926	-1.521153	1.240916

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	0.959081
O1	H2	0.959130
H4	O9	1.017711
H5	O13	0.968950
H6	O17	0.983108
O7	H11	0.959423
O7	H8	0.969632
O9	H12	1.062620
O9	H10	1.010596
O13	H14	0.960117
O15	H28	1.007741
O15	H16	0.961819
O17	H18	0.959372
O19	H20	0.961865
O19	H21	0.999006
O22	H23	0.988684
O22	H24	0.981489
O25	H27	0.997094
O25	H26	0.960459

Total SCF energy

	Value	Units
Total Energy	-686.93140962	Eh
Nuclear Repulsion	603.94756521	Eh
Electronic Energy	-1290.87897483	Eh
One Electron Energy	-2137.59773333	Eh
Two Electron Energy	846.71875850	Eh
Potential Energy	-1369.65465000	Eh
Kinetic Energy	682.72324039	Eh
Virial Ratio	2.00616380

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24102	0.27663	-0.96439
y	-1.24590	0.55386	-0.69204
z	-0.84915	0.43189	-0.41725
μ [Debye]			3.19809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93140962	Eh
Dispersion correction	-0.00997346	Eh
Final Single Point Energy	-686.86520239	Eh
Nuclear Repulsion	603.94756521	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF149_orca
O	-4.392583	-1.148372	-0.769086
H	-5.139852	-0.595399	-0.531523
H	-4.745334	-2.027974	-0.919265
H	1.509420	0.550907	1.459393
H	3.136914	-0.611874	-0.286820
H	-0.792149	-1.780715	0.610779
O	-0.520708	0.384857	-2.205901
H	0.183926	1.008337	-1.972039
O	1.133180	1.489726	1.346355
H	1.356005	1.775308	0.402929
H	-0.979431	0.756617	-2.961492
H	0.078465	1.477702	1.476703
O	3.402223	-0.112181	-1.073421
H	3.551247	-0.745605	-1.778027
O	2.042990	-0.904085	1.368034
H	2.513538	-1.200714	2.152975
O	-0.086033	-2.303450	1.051771
H	-0.087280	-3.178466	0.659836
O	1.710217	1.855038	-1.144615
H	2.091049	2.684140	-1.449798
H	2.406688	1.146411	-1.251382
O	-1.833103	-0.583977	-0.094483
H	-1.414737	-0.263028	-0.930898
H	-2.761986	-0.819247	-0.307288
O	-1.310773	1.397907	1.532228
H	-1.713018	1.331842	2.402087
H	-1.642324	0.648108	0.964694
H	1.257401	-1.521459	1.237168

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	0.959524
O1	H2	0.959493
H4	O9	1.017701
H5	O13	0.968929
H6	O17	0.983019
O7	H11	0.958932
O7	H8	0.969499
O9	H12	1.062807
O9	H10	1.010574
O13	H14	0.959116
O15	H28	1.007684
O15	H16	0.962048
O17	H18	0.958784
O19	H20	0.962071
O19	H21	0.999311
O22	H23	0.988751
O22	H24	0.981561
O25	H27	0.997106
O25	H26	0.960635

Total SCF energy

	Value	Units
Total Energy	-686.93136100	Eh
Nuclear Repulsion	603.83211318	Eh
Electronic Energy	-1290.76347418	Eh
One Electron Energy	-2137.36716583	Eh
Two Electron Energy	846.60369165	Eh
Potential Energy	-1369.65457815	Eh
Kinetic Energy	682.72321715	Eh
Virial Ratio	2.00616376

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23953	0.27656	-0.96297
y	-1.26103	0.55670	-0.70433
z	-0.86439	0.43401	-0.43039
μ [Debye]			3.22379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.931361	Eh
Dispersion correction	-0.00996964	Eh
Final Single Point Energy	-686.86520427	Eh
Nuclear Repulsion	603.83211318	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF149_orca
O	-4.393020	-1.149135	-0.768516
H	-5.140528	-0.596364	-0.530855
H	-4.745034	-2.029331	-0.917497
H	1.511371	0.550996	1.460028
H	3.141297	-0.612619	-0.287550
H	-0.792707	-1.780335	0.610487
O	-0.520083	0.382770	-2.206928
H	0.182228	1.007840	-1.970826
O	1.132928	1.488806	1.346149
H	1.354422	1.773884	0.402304
H	-0.979866	0.755500	-2.961268
H	0.078243	1.475055	1.477677
O	3.404341	-0.112491	-1.074580
H	3.551164	-0.745454	-1.779757
O	2.043247	-0.905130	1.369092
H	2.514965	-1.200796	2.153769
O	-0.086223	-2.303354	1.050225
H	-0.086376	-3.177030	0.655618
O	1.710727	1.853078	-1.145344
H	2.088414	2.684201	-1.449114
H	2.411915	1.148606	-1.247877
O	-1.834091	-0.583036	-0.095117
H	-1.417501	-0.258495	-0.931006
H	-2.763461	-0.817688	-0.306768
O	-1.310839	1.398719	1.531419
H	-1.714649	1.333772	2.400677
H	-1.643708	0.650127	0.962904
H	1.256790	-1.521701	1.241592

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	0.959611
O1	H2	0.959587
H4	O9	1.017681
H5	O13	0.968884
H6	O17	0.982872
O7	H11	0.958831
O7	H8	0.969380
O9	H12	1.062944
O9	H10	1.010531
O13	H14	0.958892
O15	H28	1.007438
O15	H16	0.962109
O17	H18	0.958658
O19	H20	0.962127
O19	H21	0.999229
O22	H23	0.988729
O22	H24	0.981624
O25	H27	0.997197
O25	H26	0.960672

Total SCF energy

	Value	Units
Total Energy	-686.93133602	Eh
Nuclear Repulsion	603.76717179	Eh
Electronic Energy	-1290.69850781	Eh
One Electron Energy	-2137.24016311	Eh
Two Electron Energy	846.54165529	Eh
Potential Energy	-1369.65545360	Eh
Kinetic Energy	682.72411758	Eh
Virial Ratio	2.00616240

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24358	0.27742	-0.96617
y	-1.24752	0.55438	-0.69314
z	-0.85284	0.43104	-0.42180
μ [Debye]			3.20693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93133602	Eh
Dispersion correction	-0.00996666	Eh
Final Single Point Energy	-686.86521287	Eh
Nuclear Repulsion	603.76717179	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF149_orca
O	-4.394018	-1.150138	-0.767623
H	-5.141868	-0.598234	-0.529941
H	-4.744939	-2.030781	-0.914883
H	1.511390	0.550208	1.461115
H	3.146151	-0.612021	-0.287810
H	-0.792654	-1.779263	0.609385
O	-0.520462	0.381600	-2.207361
H	0.182528	1.005960	-1.971070
O	1.132752	1.487760	1.346710
H	1.354844	1.772445	0.403026
H	-0.980165	0.755111	-2.961709
H	0.077746	1.474768	1.477483
O	3.406843	-0.111517	-1.075204
H	3.553296	-0.744558	-1.781266
O	2.043905	-0.905778	1.370902
H	2.514334	-1.201978	2.155965
O	-0.086513	-2.303213	1.048325
H	-0.085929	-3.175921	0.650704
O	1.710801	1.852259	-1.144658
H	2.088427	2.683266	-1.448282
H	2.411942	1.147845	-1.247267
O	-1.835699	-0.581670	-0.094906
H	-1.419619	-0.255919	-0.930624
H	-2.765256	-0.816009	-0.306163
O	-1.310965	1.399927	1.530486
H	-1.715957	1.336689	2.399201
H	-1.644173	0.651246	0.962133
H	1.257240	-1.521642	1.242305

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	0.959356
O1	H2	0.959359
H4	O9	1.017575
H5	O13	0.968738
H6	O17	0.982765
O7	H11	0.959103
O7	H8	0.969461
O9	H12	1.063159
O9	H10	1.010401
O13	H14	0.959538
O15	H28	1.007307
O15	H16	0.961957
O17	H18	0.959021
O19	H20	0.961957
O19	H21	0.999163
O22	H23	0.988767
O22	H24	0.981642
O25	H27	0.997284
O25	H26	0.960564

Total SCF energy

	Value	Units
Total Energy	-686.93130395	Eh
Nuclear Repulsion	603.68241982	Eh
Electronic Energy	-1290.61372377	Eh
One Electron Energy	-2137.07155238	Eh
Two Electron Energy	846.45782861	Eh
Potential Energy	-1369.65501249	Eh
Kinetic Energy	682.72370854	Eh
Virial Ratio	2.00616295

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24269	0.27773	-0.96496
y	-1.24491	0.55375	-0.69116
z	-0.85351	0.43038	-0.42313
μ [Debye]			3.20295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93130395	Eh
Dispersion correction	-0.00996384	Eh
Final Single Point Energy	-686.86521591	Eh
Nuclear Repulsion	603.68241982	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF149_orca
O	-4.394018	-1.150138	-0.767623
H	-5.141868	-0.598234	-0.529941
H	-4.744939	-2.030781	-0.914883
H	1.511390	0.550208	1.461115
H	3.146151	-0.612021	-0.287810
H	-0.792654	-1.779263	0.609385
O	-0.520462	0.381600	-2.207361
H	0.182528	1.005960	-1.971070
O	1.132752	1.487760	1.346710
H	1.354844	1.772445	0.403026
H	-0.980165	0.755111	-2.961709
H	0.077746	1.474768	1.477483
O	3.406843	-0.111517	-1.075204
H	3.553296	-0.744558	-1.781266
O	2.043905	-0.905778	1.370902
H	2.514334	-1.201978	2.155965
O	-0.086513	-2.303213	1.048325
H	-0.085929	-3.175921	0.650704
O	1.710801	1.852259	-1.144658
H	2.088427	2.683266	-1.448282
H	2.411942	1.147845	-1.247267
O	-1.835699	-0.581670	-0.094906
H	-1.419619	-0.255919	-0.930624
H	-2.765256	-0.816009	-0.306163
O	-1.310965	1.399927	1.530486
H	-1.715957	1.336689	2.399201
H	-1.644173	0.651246	0.962133
H	1.257240	-1.521642	1.242305

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	0.959356
O1	H2	0.959359
H4	O9	1.017575
H5	O13	0.968738
H6	O17	0.982765
O7	H11	0.959103
O7	H8	0.969461
O9	H12	1.063159
O9	H10	1.010401
O13	H14	0.959538
O15	H28	1.007307
O15	H16	0.961957
O17	H18	0.959021
O19	H20	0.961957
O19	H21	0.999163
O22	H23	0.988767
O22	H24	0.981642
O25	H27	0.997284
O25	H26	0.960564

Total SCF energy

	Value	Units
Total Energy	-686.93130158	Eh
Nuclear Repulsion	603.68241982	Eh
Electronic Energy	-1290.61372140	Eh
One Electron Energy	-2137.07146223	Eh
Two Electron Energy	846.45774083	Eh
Potential Energy	-1369.65486141	Eh
Kinetic Energy	682.72355983	Eh
Virial Ratio	2.00616317

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24269	0.27773	-0.96496
y	-1.24491	0.55370	-0.69121
z	-0.85351	0.43038	-0.42313
μ [Debye]			3.20302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93130158	Eh
Dispersion correction	-0.00996384	Eh
Final Single Point Energy	-686.86521354	Eh
Nuclear Repulsion	603.68241982	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