/6H2O/6Agua-solo/basicity/gas CONF89

Title:	/6H2O/6Agua-solo/basicity/gas CONF89_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498995
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF89_orca
O	0.781377	-0.124056	0.007255
H	0.229371	-0.720934	0.653377
H	0.233836	0.154505	-0.835822
H	-1.335911	-0.213597	4.476722
H	-1.277632	0.045851	-2.228566
H	-1.103324	3.774958	-2.000127
O	2.999860	-1.322631	-0.610468
H	3.153239	-1.679157	-1.489147
O	-0.595651	-1.548502	1.509489
H	-1.009707	-1.154397	2.312063
H	3.833374	-0.944999	-0.317968
H	-0.275744	-2.419986	1.752175
O	-0.465397	0.520272	-2.034178
H	-0.640285	1.473167	-2.222111
O	-1.762363	-0.519075	3.673440
H	-2.671572	-0.722735	3.903320
O	-1.061144	3.041371	-2.617496
H	-0.840810	3.414693	-3.474280
H	1.640091	-0.568666	-0.253639

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	1.038483
O1	H19	1.001566
O1	H3	1.043157
H4	O15	0.959396
H5	O13	0.960514
H6	O17	0.959726
O7	H11	0.960681
O7	H8	0.960579
O9	H12	0.959542
O9	H10	0.985336
O13	H14	0.986871
O15	H16	0.959679
O17	H18	0.960206

Total SCF energy

	Value	Units
Total Energy	-458.05320055	Eh
Nuclear Repulsion	269.62316497	Eh
Electronic Energy	-727.67636552	Eh
One Electron Energy	-1158.50567440	Eh
Two Electron Energy	430.82930888	Eh
Potential Energy	-913.37209864	Eh
Kinetic Energy	455.31889809	Eh
Virial Ratio	2.00600525

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.13094	0.26935	0.40029
y	0.27713	-0.06647	0.21066
z	0.35618	-0.07022	0.28596
μ [Debye]			1.36024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05320055	Eh
Dispersion correction	-0.00453752	Eh
Final Single Point Energy	-458.01923596	Eh
Nuclear Repulsion	269.62316497	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF89_orca
O	0.780339	-0.122301	0.007660
H	0.228773	-0.719922	0.653649
H	0.232873	0.154069	-0.836144
H	-1.333387	-0.216593	4.477602
H	-1.276909	0.045580	-2.230163
H	-1.103719	3.774420	-2.001401
O	2.998730	-1.322358	-0.608993
H	3.151530	-1.678893	-1.488083
O	-0.596212	-1.548107	1.509351
H	-1.010651	-1.154643	2.312191
H	3.833035	-0.945946	-0.316407
H	-0.276277	-2.420575	1.750739
O	-0.465036	0.520450	-2.035104
H	-0.639515	1.473244	-2.224139
O	-1.760570	-0.520023	3.674010
H	-2.669896	-0.722066	3.904090
O	-1.061208	3.041048	-2.618494
H	-0.840049	3.415098	-3.474086
H	1.639761	-0.566395	-0.252244

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	1.038594
O1	H19	1.001686
O1	H3	1.043123
H4	O15	0.959331
H5	O13	0.960566
H6	O17	0.959398
O7	H11	0.960915
O7	H8	0.960866
O9	H12	0.960118
O9	H10	0.985457
O13	H14	0.986911
O15	H16	0.959496
O17	H18	0.959616

Total SCF energy

	Value	Units
Total Energy	-458.05321033	Eh
Nuclear Repulsion	269.63703734	Eh
Electronic Energy	-727.69024767	Eh
One Electron Energy	-1158.53402523	Eh
Two Electron Energy	430.84377756	Eh
Potential Energy	-913.37192179	Eh
Kinetic Energy	455.31871146	Eh
Virial Ratio	2.00600568

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.13261	0.26883	0.40144
y	0.27366	-0.06575	0.20791
z	0.35516	-0.06939	0.28577
μ [Debye]			1.35944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05321033	Eh
Dispersion correction	-0.00453794	Eh
Final Single Point Energy	-458.01924214	Eh
Nuclear Repulsion	269.63703734	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF89_orca
O	0.779747	-0.121338	0.007889
H	0.227021	-0.718587	0.653403
H	0.233059	0.157074	-0.835778
H	-1.331375	-0.216447	4.477510
H	-1.275940	0.044933	-2.230462
H	-1.102714	3.774802	-2.002883
O	2.997767	-1.323111	-0.606856
H	3.150887	-1.679227	-1.486141
O	-0.597491	-1.548009	1.508386
H	-1.010971	-1.154744	2.311942
H	3.831556	-0.945084	-0.314675
H	-0.276426	-2.420397	1.749077
O	-0.464371	0.520626	-2.036094
H	-0.639931	1.473313	-2.224701
O	-1.758638	-0.521838	3.674724
H	-2.667475	-0.724623	3.905884
O	-1.060393	3.041066	-2.619438
H	-0.840598	3.415222	-3.475190
H	1.637901	-0.567540	-0.252569

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	1.038701
O1	H19	1.001680
O1	H3	1.043147
H4	O15	0.959314
H5	O13	0.960576
H6	O17	0.959322
O7	H11	0.960978
O7	H8	0.960940
O9	H12	0.960248
O9	H10	0.985558
O13	H14	0.986918
O15	H16	0.959448
O17	H18	0.959486

Total SCF energy

	Value	Units
Total Energy	-458.05321268	Eh
Nuclear Repulsion	269.65044403	Eh
Electronic Energy	-727.70365671	Eh
One Electron Energy	-1158.55941650	Eh
Two Electron Energy	430.85575979	Eh
Potential Energy	-913.37181754	Eh
Kinetic Energy	455.31860485	Eh
Virial Ratio	2.00600592

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.13111	0.26811	0.39922
y	0.27709	-0.06525	0.21184
z	0.35469	-0.06863	0.28605
μ [Debye]			1.35951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05321268	Eh
Dispersion correction	-0.00453876	Eh
Final Single Point Energy	-458.01923977	Eh
Nuclear Repulsion	269.65044403	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF89_orca
O	0.778471	-0.120247	0.008069
H	0.226215	-0.718658	0.652928
H	0.232266	0.157170	-0.836235
H	-1.329136	-0.218810	4.478589
H	-1.275772	0.045166	-2.231785
H	-1.102402	3.774805	-2.003741
O	2.996368	-1.322442	-0.605573
H	3.149662	-1.679354	-1.484341
O	-0.598076	-1.547942	1.507860
H	-1.010489	-1.154563	2.311953
H	3.830532	-0.946001	-0.312799
H	-0.277105	-2.420097	1.748189
O	-0.464147	0.520605	-2.037236
H	-0.639644	1.473430	-2.225261
O	-1.756929	-0.522199	3.675272
H	-2.665636	-0.725934	3.906568
O	-1.060507	3.041021	-2.620580
H	-0.839634	3.415230	-3.476417
H	1.637579	-0.565085	-0.251435

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	1.038713
O1	H19	1.001644
O1	H3	1.043144
H4	O15	0.959359
H5	O13	0.960535
H6	O17	0.959523
O7	H11	0.960861
O7	H8	0.960791
O9	H12	0.959914
O9	H10	0.985595
O13	H14	0.986929
O15	H16	0.959559
O17	H18	0.959830

Total SCF energy

	Value	Units
Total Energy	-458.05322021	Eh
Nuclear Repulsion	269.66624940	Eh
Electronic Energy	-727.71946960	Eh
One Electron Energy	-1158.59073479	Eh
Two Electron Energy	430.87126519	Eh
Potential Energy	-913.37203664	Eh
Kinetic Energy	455.31881643	Eh
Virial Ratio	2.00600547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.13487	0.26759	0.40246
y	0.27344	-0.06514	0.20829
z	0.35677	-0.06818	0.28859
μ [Debye]			1.36561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05322021	Eh
Dispersion correction	-0.00453939	Eh
Final Single Point Energy	-458.01924482	Eh
Nuclear Repulsion	269.6662494	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF89_orca
O	0.776462	-0.117730	0.008378
H	0.224366	-0.715638	0.653919
H	0.230561	0.156918	-0.837005
H	-1.324395	-0.221883	4.480405
H	-1.275579	0.046045	-2.234743
H	-1.102800	3.774711	-2.005653
O	2.993798	-1.322907	-0.601704
H	3.146941	-1.678701	-1.480767
O	-0.598671	-1.547536	1.506630
H	-1.010284	-1.156254	2.312189
H	3.827701	-0.946018	-0.309205
H	-0.277742	-2.419988	1.744500
O	-0.463822	0.520692	-2.039038
H	-0.637395	1.473453	-2.229240
O	-1.752529	-0.527891	3.678203
H	-2.662915	-0.725411	3.908857
O	-1.059107	3.041109	-2.622955
H	-0.838753	3.416009	-3.479059
H	1.635789	-0.562874	-0.249701

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	1.038762
O1	H19	1.001599
O1	H3	1.043126
H4	O15	0.959410
H5	O13	0.960489
H6	O17	0.959762
O7	H11	0.960726
O7	H8	0.960622
O9	H12	0.959557
O9	H10	0.985623
O13	H14	0.986944
O15	H16	0.959697
O17	H18	0.960219

Total SCF energy

	Value	Units
Total Energy	-458.05323024	Eh
Nuclear Repulsion	269.69265549	Eh
Electronic Energy	-727.74588574	Eh
One Electron Energy	-1158.64354413	Eh
Two Electron Energy	430.89765839	Eh
Potential Energy	-913.37250127	Eh
Kinetic Energy	455.31927103	Eh
Virial Ratio	2.00600449

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.13240	0.26632	0.39872
y	0.28144	-0.06527	0.21617
z	0.35231	-0.06634	0.28597
μ [Debye]			1.36285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05323024	Eh
Dispersion correction	-0.00454041	Eh
Final Single Point Energy	-458.01924934	Eh
Nuclear Repulsion	269.69265549	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF89_orca
O	0.773264	-0.113919	0.009111
H	0.220558	-0.713091	0.653263
H	0.229017	0.160143	-0.837523
H	-1.316220	-0.228600	4.483514
H	-1.273731	0.045623	-2.239197
H	-1.102671	3.774357	-2.009755
O	2.990135	-1.322658	-0.596071
H	3.143372	-1.678119	-1.475319
O	-0.601113	-1.546515	1.504796
H	-1.009498	-1.158206	2.313545
H	3.824306	-0.946672	-0.303025
H	-0.279967	-2.420319	1.738062
O	-0.462857	0.521193	-2.041954
H	-0.636901	1.473648	-2.233263
O	-1.746854	-0.532956	3.682031
H	-2.657758	-0.726562	3.913799
O	-1.057584	3.041280	-2.627499
H	-0.836666	3.416956	-3.482977
H	1.632805	-0.559460	-0.247551

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	1.038953
O1	H19	1.001595
O1	H3	1.043122
H4	O15	0.959403
H5	O13	0.960515
H6	O17	0.959710
O7	H11	0.960772
O7	H8	0.960683
O9	H12	0.959730
O9	H10	0.985717
O13	H14	0.986945
O15	H16	0.959659
O17	H18	0.960094

Total SCF energy

	Value	Units
Total Energy	-458.05323644	Eh
Nuclear Repulsion	269.71883479	Eh
Electronic Energy	-727.77207123	Eh
One Electron Energy	-1158.69544830	Eh
Two Electron Energy	430.92337707	Eh
Potential Energy	-913.37281569	Eh
Kinetic Energy	455.31957925	Eh
Virial Ratio	2.00600382

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.13538	0.26436	0.39974
y	0.27965	-0.06443	0.21522
z	0.34994	-0.06431	0.28563
μ [Debye]			1.36337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05323644	Eh
Dispersion correction	-0.00454172	Eh
Final Single Point Energy	-458.01925066	Eh
Nuclear Repulsion	269.71883479	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF89_orca
O	0.773264	-0.113919	0.009111
H	0.220558	-0.713091	0.653263
H	0.229017	0.160143	-0.837523
H	-1.316220	-0.228600	4.483514
H	-1.273731	0.045623	-2.239197
H	-1.102671	3.774357	-2.009755
O	2.990135	-1.322658	-0.596071
H	3.143372	-1.678119	-1.475319
O	-0.601113	-1.546515	1.504796
H	-1.009498	-1.158206	2.313545
H	3.824306	-0.946672	-0.303025
H	-0.279967	-2.420319	1.738062
O	-0.462857	0.521193	-2.041954
H	-0.636901	1.473648	-2.233263
O	-1.746854	-0.532956	3.682031
H	-2.657758	-0.726562	3.913799
O	-1.057584	3.041280	-2.627499
H	-0.836666	3.416956	-3.482977
H	1.632805	-0.559460	-0.247551

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	1.038953
O1	H19	1.001595
O1	H3	1.043122
H4	O15	0.959403
H5	O13	0.960515
H6	O17	0.959710
O7	H11	0.960772
O7	H8	0.960683
O9	H12	0.959730
O9	H10	0.985717
O13	H14	0.986945
O15	H16	0.959659
O17	H18	0.960094

Total SCF energy

	Value	Units
Total Energy	-458.05323294	Eh
Nuclear Repulsion	269.71883479	Eh
Electronic Energy	-727.77206773	Eh
One Electron Energy	-1158.69522808	Eh
Two Electron Energy	430.92316035	Eh
Potential Energy	-913.37258736	Eh
Kinetic Energy	455.31935442	Eh
Virial Ratio	2.00600431

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.13538	0.26433	0.39972
y	0.27965	-0.06441	0.21524
z	0.34994	-0.06428	0.28567
μ [Debye]			1.36338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05323294	Eh
Dispersion correction	-0.00454172	Eh
Final Single Point Energy	-458.01924716	Eh
Nuclear Repulsion	269.71883479	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

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