/9H2O/9Agua-solo/basicity/gas CONF139

Title:	/9H2O/9Agua-solo/basicity/gas CONF139_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497520
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 CONF139_orca
O	-0.425640	-2.341578	1.902705
H	-1.058476	-2.354666	1.167610
H	-0.500848	-3.182944	2.357269
H	2.847682	1.287927	0.827272
H	-2.344848	1.017186	0.965719
H	-2.676909	-2.272417	-0.813953
O	-4.211263	2.174852	-1.215861
H	-5.139486	2.195144	-0.972623
O	1.930175	0.914969	0.950946
H	1.939039	-0.167543	0.951313
H	-4.028633	3.001682	-1.666924
H	1.309152	1.191700	0.176357
O	-2.278673	0.820155	0.027322
H	-3.002901	1.320247	-0.415701
O	4.348307	1.849863	0.593056
H	4.512424	2.792998	0.671131
O	-1.901990	-1.820838	-0.471508
H	-2.160629	-0.888178	-0.302582
O	1.847595	-1.518285	0.813085
H	1.077054	-1.875290	1.324407
H	1.631614	-1.692040	-0.119456
O	0.525001	-1.409891	-1.718383
H	-0.361873	-1.698378	-1.428558
H	0.701676	-1.830768	-2.562784
O	0.345846	1.323679	-0.961290
H	-0.572219	1.306451	-0.638872
H	0.443828	0.508406	-1.482906
H	5.080406	1.409364	1.031815

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	0.959261
O1	H2	0.970060
H4	O9	0.998104
H5	O13	0.961140
H6	O17	0.960048
O7	H11	0.959406
O7	H8	0.959778
O9	H12	1.030649
O9	H10	1.082548
O13	H14	0.985326
O15	H16	0.960486
O15	H28	0.960478
O17	H18	0.982489
O19	H20	0.991280
O19	H21	0.972868
O22	H24	0.959877
O22	H23	0.976611
O25	H27	0.972807
O25	H26	0.973187

Total SCF energy

	Value	Units
Total Energy	-686.92715222	Eh
Nuclear Repulsion	581.88306067	Eh
Electronic Energy	-1268.81021289	Eh
One Electron Energy	-2094.11413794	Eh
Two Electron Energy	825.30392506	Eh
Potential Energy	-1369.67636290	Eh
Kinetic Energy	682.74921068	Eh
Virial Ratio	2.00611929

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.21909	0.83874	-1.38035
y	0.06934	0.55179	0.62113
z	-0.63094	0.30145	-0.32949
μ [Debye]			3.93750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92715222	Eh
Dispersion correction	-0.00948547	Eh
Final Single Point Energy	-686.86310539	Eh
Nuclear Repulsion	581.88306067	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF139_orca
O	-0.424100	-2.343790	1.903557
H	-1.059468	-2.354558	1.170547
H	-0.500067	-3.185003	2.358095
H	2.847843	1.287182	0.828476
H	-2.343342	1.018381	0.965802
H	-2.677072	-2.274093	-0.812413
O	-4.211945	2.176794	-1.213710
H	-5.141157	2.195727	-0.975042
O	1.930084	0.913758	0.950322
H	1.939660	-0.168134	0.950570
H	-4.031112	3.000937	-1.671527
H	1.311039	1.190124	0.174119
O	-2.278581	0.820885	0.027310
H	-3.002834	1.321923	-0.414872
O	4.347718	1.850532	0.593382
H	4.511421	2.793480	0.673587
O	-1.901987	-1.822678	-0.469697
H	-2.159831	-0.889335	-0.302401
O	1.848111	-1.518525	0.813417
H	1.077520	-1.875506	1.324826
H	1.632850	-1.692678	-0.118907
O	0.527002	-1.413337	-1.716657
H	-0.366795	-1.689149	-1.435362
H	0.702711	-1.830577	-2.563116
O	0.346112	1.323954	-0.961208
H	-0.571708	1.307733	-0.637789
H	0.442710	0.508537	-1.483022
H	5.080628	1.409219	1.030316

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	0.959174
O1	H2	0.970109
H4	O9	0.998285
H5	O13	0.961231
H6	O17	0.960201
O7	H11	0.959952
O7	H8	0.959560
O9	H12	1.030576
O9	H10	1.081934
O13	H14	0.985447
O15	H16	0.960407
O15	H28	0.960638
O17	H18	0.982650
O19	H20	0.991355
O19	H21	0.972571
O22	H24	0.959925
O22	H23	0.976766
O25	H27	0.972896
O25	H26	0.973271

Total SCF energy

	Value	Units
Total Energy	-686.92713094	Eh
Nuclear Repulsion	581.79879322	Eh
Electronic Energy	-1268.72592415	Eh
One Electron Energy	-2093.94806024	Eh
Two Electron Energy	825.22213609	Eh
Potential Energy	-1369.67454518	Eh
Kinetic Energy	682.74741424	Eh
Virial Ratio	2.00612191

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22695	0.84007	-1.38688
y	0.08306	0.54871	0.63176
z	-0.64804	0.30387	-0.34417
μ [Debye]			3.97125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92713094	Eh
Dispersion correction	-0.00948193	Eh
Final Single Point Energy	-686.86310944	Eh
Nuclear Repulsion	581.79879322	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF139_orca
O	-0.423658	-2.344402	1.903976
H	-1.058055	-2.355770	1.170133
H	-0.499278	-3.185700	2.358387
H	2.847850	1.286796	0.827768
H	-2.342545	1.019555	0.965669
H	-2.677589	-2.274034	-0.811681
O	-4.212398	2.178100	-1.212701
H	-5.142193	2.196111	-0.976306
O	1.930253	0.913095	0.950353
H	1.939631	-0.168672	0.950218
H	-4.032695	3.000598	-1.674138
H	1.310161	1.190130	0.175222
O	-2.278199	0.822056	0.027126
H	-3.002902	1.322871	-0.414573
O	4.347492	1.850833	0.593536
H	4.510858	2.793680	0.675535
O	-1.902290	-1.821999	-0.470174
H	-2.161001	-0.889368	-0.300705
O	1.847910	-1.518949	0.812640
H	1.077928	-1.876313	1.324755
H	1.631876	-1.693181	-0.119461
O	0.525719	-1.410732	-1.718687
H	-0.363326	-1.695016	-1.431558
H	0.702503	-1.830892	-2.563462
O	0.346535	1.325149	-0.960935
H	-0.571507	1.308550	-0.638080
H	0.443595	0.510391	-1.483615
H	5.080736	1.408916	1.029358

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	0.959161
O1	H2	0.970110
H4	O9	0.998330
H5	O13	0.961254
H6	O17	0.960235
O7	H11	0.960063
O7	H8	0.959545
O9	H12	1.030578
O9	H10	1.081808
O13	H14	0.985448
O15	H16	0.960402
O15	H28	0.960666
O17	H18	0.982574
O19	H20	0.991384
O19	H21	0.972543
O22	H24	0.959912
O22	H23	0.976556
O25	H27	0.972854
O25	H26	0.973300

Total SCF energy

	Value	Units
Total Energy	-686.92711754	Eh
Nuclear Repulsion	581.75478557	Eh
Electronic Energy	-1268.68190311	Eh
One Electron Energy	-2093.86286408	Eh
Two Electron Energy	825.18096096	Eh
Potential Energy	-1369.67475991	Eh
Kinetic Energy	682.74764238	Eh
Virial Ratio	2.00612155

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22425	0.84044	-1.38381
y	0.06875	0.55038	0.61913
z	-0.64398	0.30298	-0.34100
μ [Debye]			3.94965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92711754	Eh
Dispersion correction	-0.0094799	Eh
Final Single Point Energy	-686.86311762	Eh
Nuclear Repulsion	581.75478557	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF139_orca
O	-0.422588	-2.345638	1.904674
H	-1.056885	-2.357329	1.170862
H	-0.497854	-3.187005	2.359098
H	2.847889	1.286314	0.827161
H	-2.342210	1.021747	0.965705
H	-2.677474	-2.274122	-0.810012
O	-4.213097	2.179105	-1.212710
H	-5.143269	2.196464	-0.977282
O	1.930414	0.912654	0.950391
H	1.939151	-0.169229	0.950529
H	-4.034273	3.000082	-1.676597
H	1.309351	1.190306	0.176097
O	-2.277880	0.823464	0.027378
H	-3.002503	1.323996	-0.414567
O	4.347116	1.851266	0.593764
H	4.509957	2.794038	0.678236
O	-1.902660	-1.821644	-0.468208
H	-2.161089	-0.888457	-0.302507
O	1.848196	-1.519890	0.812173
H	1.078747	-1.878141	1.324379
H	1.632060	-1.694058	-0.120011
O	0.525400	-1.410811	-1.718858
H	-0.363286	-1.695661	-1.431308
H	0.701902	-1.830644	-2.563831
O	0.346881	1.325731	-0.960923
H	-0.571462	1.309188	-0.638914
H	0.444102	0.511423	-1.484125
H	5.080772	1.408654	1.028005

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	0.959200
O1	H2	0.970025
H4	O9	0.998282
H5	O13	0.961203
H6	O17	0.960158
O7	H11	0.959777
O7	H8	0.959660
O9	H12	1.030699
O9	H10	1.081918
O13	H14	0.985356
O15	H16	0.960454
O15	H28	0.960584
O17	H18	0.982385
O19	H20	0.991338
O19	H21	0.972634
O22	H24	0.959892
O22	H23	0.976518
O25	H27	0.972774
O25	H26	0.973302

Total SCF energy

	Value	Units
Total Energy	-686.92709566	Eh
Nuclear Repulsion	581.69087551	Eh
Electronic Energy	-1268.61797117	Eh
One Electron Energy	-2093.73658355	Eh
Two Electron Energy	825.11861238	Eh
Potential Energy	-1369.67490570	Eh
Kinetic Energy	682.74781004	Eh
Virial Ratio	2.00612127

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22533	0.84155	-1.38378
y	0.06595	0.55066	0.61661
z	-0.65053	0.30399	-0.34655
μ [Debye]			3.95016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92709566	Eh
Dispersion correction	-0.00947728	Eh
Final Single Point Energy	-686.86311919	Eh
Nuclear Repulsion	581.69087551	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF139_orca
O	-0.422588	-2.345638	1.904674
H	-1.056885	-2.357329	1.170862
H	-0.497854	-3.187005	2.359098
H	2.847889	1.286314	0.827161
H	-2.342210	1.021747	0.965705
H	-2.677474	-2.274122	-0.810012
O	-4.213097	2.179105	-1.212710
H	-5.143269	2.196464	-0.977282
O	1.930414	0.912654	0.950391
H	1.939151	-0.169229	0.950529
H	-4.034273	3.000082	-1.676597
H	1.309351	1.190306	0.176097
O	-2.277880	0.823464	0.027378
H	-3.002503	1.323996	-0.414567
O	4.347116	1.851266	0.593764
H	4.509957	2.794038	0.678236
O	-1.902660	-1.821644	-0.468208
H	-2.161089	-0.888457	-0.302507
O	1.848196	-1.519890	0.812173
H	1.078747	-1.878141	1.324379
H	1.632060	-1.694058	-0.120011
O	0.525400	-1.410811	-1.718858
H	-0.363286	-1.695661	-1.431308
H	0.701902	-1.830644	-2.563831
O	0.346881	1.325731	-0.960923
H	-0.571462	1.309188	-0.638914
H	0.444102	0.511423	-1.484125
H	5.080772	1.408654	1.028005

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	0.959200
O1	H2	0.970025
H4	O9	0.998282
H5	O13	0.961203
H6	O17	0.960158
O7	H11	0.959777
O7	H8	0.959660
O9	H12	1.030699
O9	H10	1.081918
O13	H14	0.985356
O15	H16	0.960454
O15	H28	0.960584
O17	H18	0.982385
O19	H20	0.991338
O19	H21	0.972634
O22	H24	0.959892
O22	H23	0.976518
O25	H27	0.972774
O25	H26	0.973302

Total SCF energy

	Value	Units
Total Energy	-686.92709912	Eh
Nuclear Repulsion	581.69087551	Eh
Electronic Energy	-1268.61797463	Eh
One Electron Energy	-2093.73675300	Eh
Two Electron Energy	825.11877837	Eh
Potential Energy	-1369.67511746	Eh
Kinetic Energy	682.74801834	Eh
Virial Ratio	2.00612097

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22533	0.84155	-1.38378
y	0.06595	0.55069	0.61664
z	-0.65053	0.30404	-0.34649
μ [Debye]			3.95013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92709912	Eh
Dispersion correction	-0.00947728	Eh
Final Single Point Energy	-686.86312266	Eh
Nuclear Repulsion	581.69087551	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