/6H2O/6Agua-solo/acidity/gas CONF9_orca

Title:	/6H2O/6Agua-solo/acidity/gas CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498850
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
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]

17
/6H2O/6Agua-solo/acidity/gas CONF9_orca
O	-0.557917	-0.139994	-1.242783
H	0.996425	0.287374	-1.015337
H	-0.966961	-0.093748	-2.107869
H	-0.700623	1.628026	-0.642563
H	0.011211	-1.726516	-1.102574
H	-0.281935	0.075688	1.814506
O	-1.597630	-0.997137	0.979234
H	-1.147420	-1.844269	0.911082
O	1.870392	0.645100	-0.686393
H	1.661734	1.579496	-0.597771
H	-1.373175	-0.596287	0.089735
H	1.073956	0.523996	1.283812
O	0.416454	-2.600598	-0.858653
H	1.259772	-2.335106	-0.487885
O	-0.583359	2.485572	-0.185914
H	-0.373858	2.198126	0.710736
O	0.478331	0.644279	2.036499

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	0.958034
H2	O9	0.999995
H4	O15	0.978603
H5	O13	0.993850
H6	O17	0.974977
O7	H8	0.961752
O7	H11	1.001134
O9	H10	0.961503
H12	O17	0.967355
O13	H14	0.958718
O15	H16	0.964623

Total SCF energy

	Value	Units
Total Energy	-457.11529778	Eh
Nuclear Repulsion	292.61685143	Eh
Electronic Energy	-749.73214921	Eh
One Electron Energy	-1223.95534341	Eh
Two Electron Energy	474.22319419	Eh
Potential Energy	-911.60698712	Eh
Kinetic Energy	454.49168934	Eh
Virial Ratio	2.00577262

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.09323	0.05991	0.15314
y	-0.31210	0.04294	-0.26916
z	-1.02597	0.55008	-0.47589
μ [Debye]			1.44318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11529778	Eh
Dispersion correction	-0.00624678	Eh
Final Single Point Energy	-457.07322492	Eh
Nuclear Repulsion	292.61685143	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF9_orca
O	-0.559117	-0.142037	-1.242044
H	0.994780	0.292091	-1.020702
H	-0.968357	-0.095908	-2.107017
H	-0.702514	1.627591	-0.641304
H	0.020174	-1.724711	-1.111446
H	-0.283629	0.077529	1.811882
O	-1.599696	-0.998662	0.979414
H	-1.146860	-1.844234	0.909315
O	1.866990	0.644061	-0.681445
H	1.663958	1.580227	-0.599440
H	-1.371116	-0.591220	0.093696
H	1.073804	0.524400	1.283442
O	0.411912	-2.600082	-0.850032
H	1.261167	-2.339623	-0.489317
O	-0.580301	2.485351	-0.186511
H	-0.375511	2.198613	0.711417
O	0.479714	0.640614	2.037956

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	0.958010
H2	O9	0.999864
H4	O15	0.978532
H5	O13	0.994017
H6	O17	0.975124
O7	H8	0.961752
O7	H11	1.001376
O9	H10	0.961433
H12	O17	0.967337
O13	H14	0.958743
O15	H16	0.964589

Total SCF energy

	Value	Units
Total Energy	-457.11532544	Eh
Nuclear Repulsion	292.69797922	Eh
Electronic Energy	-749.81330466	Eh
One Electron Energy	-1224.13300825	Eh
Two Electron Energy	474.31970359	Eh
Potential Energy	-911.60764354	Eh
Kinetic Energy	454.49231810	Eh
Virial Ratio	2.00577129

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.10935	0.06008	0.16943
y	-0.29311	0.03886	-0.25425
z	-1.06251	0.55437	-0.50814
μ [Debye]			1.50708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11532544	Eh
Dispersion correction	-0.00624725	Eh
Final Single Point Energy	-457.07320274	Eh
Nuclear Repulsion	292.69797922	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF9_orca
O	-0.558330	-0.141320	-1.242526
H	0.995717	0.290193	-1.018589
H	-0.967730	-0.095229	-2.107435
H	-0.701576	1.628030	-0.641664
H	0.015637	-1.725917	-1.106772
H	-0.282533	0.075759	1.812975
O	-1.599068	-0.997725	0.978989
H	-1.147224	-1.843938	0.910103
O	1.868590	0.645051	-0.684156
H	1.662668	1.580244	-0.598851
H	-1.371754	-0.593195	0.091696
H	1.074040	0.523969	1.283702
O	0.414349	-2.600607	-0.854337
H	1.260210	-2.337577	-0.487781
O	-0.581899	2.485425	-0.185563
H	-0.374163	2.197957	0.711449
O	0.478464	0.642880	2.036622

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	0.958019
H2	O9	0.999838
H4	O15	0.978507
H5	O13	0.993870
H6	O17	0.975070
O7	H8	0.961761
O7	H11	1.001302
O9	H10	0.961388
H12	O17	0.967336
O13	H14	0.958660
O15	H16	0.964584

Total SCF energy

	Value	Units
Total Energy	-457.11532902	Eh
Nuclear Repulsion	292.66383178	Eh
Electronic Energy	-749.77916079	Eh
One Electron Energy	-1224.05665900	Eh
Two Electron Energy	474.27749820	Eh
Potential Energy	-911.60791732	Eh
Kinetic Energy	454.49258830	Eh
Virial Ratio	2.00577070

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.10314	0.05965	0.16279
y	-0.30372	0.04154	-0.26218
z	-1.04273	0.55255	-0.49018
μ [Debye]			1.47230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11532902	Eh
Dispersion correction	-0.0062472	Eh
Final Single Point Energy	-457.0732272	Eh
Nuclear Repulsion	292.66383178	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF9_orca
O	-0.557474	-0.140486	-1.243270
H	0.996799	0.287881	-1.015735
H	-0.967322	-0.094598	-2.107989
H	-0.701665	1.628792	-0.641477
H	0.012510	-1.726501	-1.102655
H	-0.283259	0.077595	1.812951
O	-1.596981	-0.996405	0.978480
H	-1.148436	-1.844420	0.910435
O	1.870293	0.646642	-0.686988
H	1.660868	1.580817	-0.598712
H	-1.372958	-0.596797	0.088141
H	1.073201	0.524689	1.282326
O	0.414998	-2.600851	-0.854710
H	1.260378	-2.336662	-0.487760
O	-0.582052	2.486116	-0.185377
H	-0.374458	2.198540	0.711671
O	0.480956	0.639651	2.038532

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	0.958029
H2	O9	0.999888
H4	O15	0.978437
H5	O13	0.993962
H6	O17	0.975099
O7	H8	0.961744
O7	H11	1.001287
O9	H10	0.961423
H12	O17	0.967377
O13	H14	0.958705
O15	H16	0.964619

Total SCF energy

	Value	Units
Total Energy	-457.11528609	Eh
Nuclear Repulsion	292.61006228	Eh
Electronic Energy	-749.72534837	Eh
One Electron Energy	-1223.94272537	Eh
Two Electron Energy	474.21737700	Eh
Potential Energy	-911.60737825	Eh
Kinetic Energy	454.49209216	Eh
Virial Ratio	2.00577170

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.08497	0.06171	0.14669
y	-0.30601	0.04274	-0.26328
z	-1.03711	0.55031	-0.48679
μ [Debye]			1.45527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11528609	Eh
Dispersion correction	-0.0062463	Eh
Final Single Point Energy	-457.07322728	Eh
Nuclear Repulsion	292.61006228	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF9_orca
O	-0.557474	-0.140486	-1.243270
H	0.996799	0.287881	-1.015735
H	-0.967322	-0.094598	-2.107989
H	-0.701665	1.628792	-0.641477
H	0.012510	-1.726501	-1.102655
H	-0.283259	0.077595	1.812951
O	-1.596981	-0.996405	0.978480
H	-1.148436	-1.844420	0.910435
O	1.870293	0.646642	-0.686988
H	1.660868	1.580817	-0.598712
H	-1.372958	-0.596797	0.088141
H	1.073201	0.524689	1.282326
O	0.414998	-2.600851	-0.854710
H	1.260378	-2.336662	-0.487760
O	-0.582052	2.486116	-0.185377
H	-0.374458	2.198540	0.711671
O	0.480956	0.639651	2.038532

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	0.958029
H2	O9	0.999888
H4	O15	0.978437
H5	O13	0.993962
H6	O17	0.975099
O7	H8	0.961744
O7	H11	1.001287
O9	H10	0.961423
H12	O17	0.967377
O13	H14	0.958705
O15	H16	0.964619

Total SCF energy

	Value	Units
Total Energy	-457.11527797	Eh
Nuclear Repulsion	292.61006228	Eh
Electronic Energy	-749.72534025	Eh
One Electron Energy	-1223.94240238	Eh
Two Electron Energy	474.21706213	Eh
Potential Energy	-911.60685074	Eh
Kinetic Energy	454.49157277	Eh
Virial Ratio	2.00577284

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.08497	0.06190	0.14687
y	-0.30601	0.04274	-0.26327
z	-1.03711	0.55026	-0.48685
μ [Debye]			1.45551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11527797	Eh
Dispersion correction	-0.0062463	Eh
Final Single Point Energy	-457.07321916	Eh
Nuclear Repulsion	292.61006228	Eh

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