/9H2O/9Agua-solo/basicity/gas CONF81

Title:	/9H2O/9Agua-solo/basicity/gas CONF81_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497655
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 CONF81_orca
O	-1.945867	-1.536267	0.762910
H	-2.551983	-1.887353	0.068227
H	-2.412511	-1.629971	1.598121
H	1.219367	1.130133	1.838840
H	0.009708	1.490212	-2.931112
H	-0.279744	-2.020413	0.729431
O	1.490760	-0.989934	-1.804257
H	1.268183	-1.453136	-0.979854
O	0.697410	1.951779	1.538357
H	-0.186848	1.634848	1.083990
H	2.446892	-1.015811	-1.882438
H	1.228367	2.446306	0.813089
O	0.295181	1.343974	-2.025692
H	0.768760	0.472159	-2.009787
O	1.937702	-0.177163	2.145557
H	2.162399	-0.390733	3.053528
O	0.694762	-2.142082	0.686227
H	0.866553	-3.080864	0.796263
O	-1.291668	1.176783	0.246429
H	-1.594847	0.266922	0.411393
H	-0.955274	1.214192	-0.669580
O	-3.609490	-2.410018	-1.126291
H	-4.399492	-1.924876	-1.375507
H	-3.761385	-3.323157	-1.376679
O	1.849278	2.983276	-0.455562
H	1.838364	3.931737	-0.605710
H	1.374780	2.553942	-1.195319
H	1.550399	-0.970213	1.727040

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	H2	0.986520
O1	H3	0.961309
H4	O9	1.018740
H5	O13	0.960555
H6	O17	0.983022
O7	H11	0.959672
O7	H8	0.971461
O9	H12	1.025907
O9	H10	1.043459
O13	H14	0.992266
O15	H16	0.959433
O15	H28	0.976774
O17	H18	0.960693
O19	H20	0.973128
O19	H21	0.976541
O22	H24	0.958952
O22	H23	0.959987
O25	H27	0.978119
O25	H26	0.960334

Total SCF energy

	Value	Units
Total Energy	-686.93106579	Eh
Nuclear Repulsion	599.11944741	Eh
Electronic Energy	-1286.05051319	Eh
One Electron Energy	-2128.00858430	Eh
Two Electron Energy	841.95807111	Eh
Potential Energy	-1369.67173267	Eh
Kinetic Energy	682.74066689	Eh
Virial Ratio	2.00613761

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37116	0.14534	-1.22583
y	-2.46431	0.60281	-1.86149
z	-0.69306	0.46025	-0.23281
μ [Debye]			5.69613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93106579	Eh
Dispersion correction	-0.00979227	Eh
Final Single Point Energy	-686.86563675	Eh
Nuclear Repulsion	599.11944741	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF81_orca
O	-1.945031	-1.533838	0.761300
H	-2.551348	-1.885687	0.067152
H	-2.410808	-1.627945	1.597012
H	1.224807	1.132654	1.837347
H	0.009337	1.492097	-2.930926
H	-0.279974	-2.020787	0.728762
O	1.490181	-0.988931	-1.803311
H	1.268756	-1.451302	-0.977769
O	0.696215	1.951222	1.539956
H	-0.186455	1.629654	1.085679
H	2.445703	-1.017991	-1.885680
H	1.222758	2.450207	0.814416
O	0.296498	1.344450	-2.026449
H	0.763795	0.468906	-2.011041
O	1.937407	-0.177230	2.148168
H	2.160471	-0.391919	3.056266
O	0.694575	-2.141178	0.685666
H	0.867334	-3.079818	0.795293
O	-1.292120	1.178358	0.245745
H	-1.596211	0.268399	0.408364
H	-0.955169	1.217037	-0.670126
O	-3.609005	-2.410525	-1.126320
H	-4.399472	-1.926140	-1.374943
H	-3.760288	-3.325280	-1.375186
O	1.849324	2.980507	-0.454650
H	1.840675	3.928737	-0.605740
H	1.374007	2.551846	-1.194325
H	1.553790	-0.971239	1.726923

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	H2	0.986539
O1	H3	0.961363
H4	O9	1.018776
H5	O13	0.960385
H6	O17	0.982902
O7	H11	0.959506
O7	H8	0.971769
O9	H12	1.025983
O9	H10	1.043494
O13	H14	0.992563
O15	H16	0.959422
O15	H28	0.977272
O17	H18	0.960681
O19	H20	0.973109
O19	H21	0.976653
O22	H24	0.959999
O22	H23	0.959833
O25	H27	0.978159
O25	H26	0.960231

Total SCF energy

	Value	Units
Total Energy	-686.93108802	Eh
Nuclear Repulsion	599.16433123	Eh
Electronic Energy	-1286.09541925	Eh
One Electron Energy	-2128.10295864	Eh
Two Electron Energy	842.00753939	Eh
Potential Energy	-1369.66938896	Eh
Kinetic Energy	682.73830094	Eh
Virial Ratio	2.00614113

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37111	0.14452	-1.22659
y	-2.47072	0.60214	-1.86857
z	-0.69934	0.46146	-0.23787
μ [Debye]			5.71349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93108802	Eh
Dispersion correction	-0.00979302	Eh
Final Single Point Energy	-686.86563325	Eh
Nuclear Repulsion	599.16433123	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF81_orca
O	-1.944097	-1.532528	0.759834
H	-2.550794	-1.884845	0.066242
H	-2.409494	-1.625801	1.595871
H	1.220373	1.131558	1.841099
H	0.010049	1.491821	-2.931605
H	-0.279075	-2.019865	0.728343
O	1.488122	-0.988558	-1.803520
H	1.267698	-1.450234	-0.977189
O	0.695516	1.951469	1.541037
H	-0.187656	1.633005	1.085396
H	2.443248	-1.020288	-1.889165
H	1.225652	2.446312	0.815302
O	0.295180	1.344206	-2.026536
H	0.767182	0.471025	-2.010384
O	1.937981	-0.176803	2.149118
H	2.160845	-0.392002	3.057152
O	0.695452	-2.140498	0.684956
H	0.867975	-3.079235	0.794105
O	-1.292335	1.179269	0.245589
H	-1.595409	0.268978	0.408344
H	-0.955619	1.217967	-0.670362
O	-3.608550	-2.411189	-1.126380
H	-4.399486	-1.927397	-1.374541
H	-3.759532	-3.326600	-1.373887
O	1.848676	2.978772	-0.454677
H	1.839927	3.926935	-0.605990
H	1.373367	2.549697	-1.194250
H	1.554541	-0.970902	1.727690

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	H2	0.986549
O1	H3	0.961380
H4	O9	1.018708
H5	O13	0.960333
H6	O17	0.982923
O7	H11	0.959483
O7	H8	0.971882
O9	H12	1.025965
O9	H10	1.043562
O13	H14	0.992719
O15	H16	0.959429
O15	H28	0.977354
O17	H18	0.960679
O19	H20	0.973125
O19	H21	0.976648
O22	H24	0.960225
O22	H23	0.959801
O25	H27	0.978260
O25	H26	0.960201

Total SCF energy

	Value	Units
Total Energy	-686.93111987	Eh
Nuclear Repulsion	599.21589374	Eh
Electronic Energy	-1286.14701361	Eh
One Electron Energy	-2128.20631677	Eh
Two Electron Energy	842.05930316	Eh
Potential Energy	-1369.66865112	Eh
Kinetic Energy	682.73753126	Eh
Virial Ratio	2.00614231

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36572	0.14297	-1.22275
y	-2.47407	0.60053	-1.87355
z	-0.69757	0.46161	-0.23596
μ [Debye]			5.71819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93111987	Eh
Dispersion correction	-0.00979459	Eh
Final Single Point Energy	-686.86564029	Eh
Nuclear Repulsion	599.21589374	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF81_orca
O	-1.942706	-1.531013	0.758391
H	-2.549279	-1.883977	0.064937
H	-2.408398	-1.623135	1.594345
H	1.218038	1.131010	1.843396
H	0.010156	1.493342	-2.931751
H	-0.277207	-2.017622	0.726088
O	1.485726	-0.988549	-1.804159
H	1.266398	-1.449846	-0.977367
O	0.694723	1.951367	1.542369
H	-0.188663	1.634398	1.085820
H	2.440573	-1.022017	-1.892557
H	1.226230	2.444577	0.816536
O	0.295696	1.344692	-2.026889
H	0.765271	0.470081	-2.011112
O	1.938411	-0.176600	2.150838
H	2.160922	-0.391749	3.058998
O	0.697369	-2.139359	0.684216
H	0.868744	-3.078486	0.791957
O	-1.292259	1.180639	0.245068
H	-1.594874	0.270047	0.407538
H	-0.955006	1.219364	-0.670678
O	-3.608060	-2.412838	-1.125352
H	-4.399191	-1.929590	-1.374267
H	-3.758431	-3.327922	-1.372098
O	1.848851	2.976091	-0.454007
H	1.840898	3.924219	-0.605873
H	1.373145	2.546942	-1.193412
H	1.552633	-0.969782	1.730625

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	H2	0.986607
O1	H3	0.961340
H4	O9	1.018559
H5	O13	0.960419
H6	O17	0.983042
O7	H11	0.959514
O7	H8	0.971846
O9	H10	1.043684
O9	H12	1.025958
O13	H14	0.992821
O15	H16	0.959455
O15	H28	0.977006
O17	H18	0.960696
O19	H20	0.973216
O19	H21	0.976642
O22	H24	0.959622
O22	H23	0.959883
O25	H27	0.978358
O25	H26	0.960246

Total SCF energy

	Value	Units
Total Energy	-686.93114788	Eh
Nuclear Repulsion	599.27853138	Eh
Electronic Energy	-1286.20967926	Eh
One Electron Energy	-2128.32762518	Eh
Two Electron Energy	842.11794591	Eh
Potential Energy	-1369.66976518	Eh
Kinetic Energy	682.73861729	Eh
Virial Ratio	2.00614076

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37039	0.14314	-1.22725
y	-2.47481	0.59846	-1.87635
z	-0.70027	0.46219	-0.23809
μ [Debye]			5.73090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93114788	Eh
Dispersion correction	-0.0097968	Eh
Final Single Point Energy	-686.86564252	Eh
Nuclear Repulsion	599.27853138	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF81_orca
O	-1.942706	-1.531013	0.758391
H	-2.549279	-1.883977	0.064937
H	-2.408398	-1.623135	1.594345
H	1.218038	1.131010	1.843396
H	0.010156	1.493342	-2.931751
H	-0.277207	-2.017622	0.726088
O	1.485726	-0.988549	-1.804159
H	1.266398	-1.449846	-0.977367
O	0.694723	1.951367	1.542369
H	-0.188663	1.634398	1.085820
H	2.440573	-1.022017	-1.892557
H	1.226230	2.444577	0.816536
O	0.295696	1.344692	-2.026889
H	0.765271	0.470081	-2.011112
O	1.938411	-0.176600	2.150838
H	2.160922	-0.391749	3.058998
O	0.697369	-2.139359	0.684216
H	0.868744	-3.078486	0.791957
O	-1.292259	1.180639	0.245068
H	-1.594874	0.270047	0.407538
H	-0.955006	1.219364	-0.670678
O	-3.608060	-2.412838	-1.125352
H	-4.399191	-1.929590	-1.374267
H	-3.758431	-3.327922	-1.372098
O	1.848851	2.976091	-0.454007
H	1.840898	3.924219	-0.605873
H	1.373145	2.546942	-1.193412
H	1.552633	-0.969782	1.730625

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	H2	0.986607
O1	H3	0.961340
H4	O9	1.018559
H5	O13	0.960419
H6	O17	0.983042
O7	H11	0.959514
O7	H8	0.971846
O9	H10	1.043684
O9	H12	1.025958
O13	H14	0.992821
O15	H16	0.959455
O15	H28	0.977006
O17	H18	0.960696
O19	H20	0.973216
O19	H21	0.976642
O22	H24	0.959622
O22	H23	0.959883
O25	H27	0.978358
O25	H26	0.960246

Total SCF energy

	Value	Units
Total Energy	-686.93115055	Eh
Nuclear Repulsion	599.27853138	Eh
Electronic Energy	-1286.20968194	Eh
One Electron Energy	-2128.32783236	Eh
Two Electron Energy	842.11815042	Eh
Potential Energy	-1369.66994034	Eh
Kinetic Energy	682.73878979	Eh
Virial Ratio	2.00614050

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37039	0.14317	-1.22722
y	-2.47481	0.59845	-1.87635
z	-0.70027	0.46220	-0.23807
μ [Debye]			5.73086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93115055	Eh
Dispersion correction	-0.0097968	Eh
Final Single Point Energy	-686.86564519	Eh
Nuclear Repulsion	599.27853138	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