/6H2O/6Agua-solo/acidity/gas CONF8_orca

Title:	/6H2O/6Agua-solo/acidity/gas CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498848
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 )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF8_orca
O	-0.942481	-0.313801	-1.376132
H	0.848294	0.161970	1.684177
H	-1.413419	-0.554860	-2.173832
H	-0.399549	1.094208	-1.412352
H	0.264555	-1.300012	-0.922790
H	1.429063	1.350689	-0.326625
O	-2.266281	-0.331267	0.759954
H	-1.788091	-0.309210	-0.151677
O	0.229431	-0.370989	2.207006
H	-0.634112	-0.233739	1.780475
H	-2.374922	-1.267265	0.934715
H	1.949008	-0.070082	-0.146264
O	1.005102	-1.809293	-0.481305
H	0.777734	-1.745098	0.453274
O	-0.022053	2.037036	-1.271498
H	-0.543653	2.366613	-0.537139
O	2.056334	0.827572	0.208727

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	0.957192
H2	O9	0.969735
H4	O15	1.025313
H5	O13	1.001342
H6	O17	0.976587
O7	H8	1.029671
O7	H11	0.958351
O9	H10	0.972868
H12	O17	0.971247
O13	H14	0.963979
O15	H16	0.959151

Total SCF energy

	Value	Units
Total Energy	-457.11817201	Eh
Nuclear Repulsion	293.00099995	Eh
Electronic Energy	-750.11917196	Eh
One Electron Energy	-1225.00263790	Eh
Two Electron Energy	474.88346594	Eh
Potential Energy	-911.62044637	Eh
Kinetic Energy	454.50227436	Eh
Virial Ratio	2.00575552

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.67635	0.56773	-1.10862
y	-0.48627	0.24402	-0.24225
z	-0.75933	0.36113	-0.39820
μ [Debye]			3.05681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11817201	Eh
Dispersion correction	-0.00608418	Eh
Final Single Point Energy	-457.07626522	Eh
Nuclear Repulsion	293.00099995	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF8_orca
O	-0.943608	-0.313788	-1.375508
H	0.847584	0.159945	1.682260
H	-1.415185	-0.555035	-2.172805
H	-0.398929	1.093803	-1.412591
H	0.263367	-1.300652	-0.922682
H	1.429087	1.351563	-0.325737
O	-2.267168	-0.333390	0.760847
H	-1.788113	-0.302854	-0.150067
O	0.229003	-0.369085	2.209454
H	-0.634876	-0.235794	1.781990
H	-2.370756	-1.270979	0.930872
H	1.946387	-0.069916	-0.142820
O	1.003574	-1.810901	-0.482111
H	0.779198	-1.743353	0.452885
O	-0.020836	2.036412	-1.272980
H	-0.542638	2.367526	-0.539573
O	2.058869	0.828968	0.207281

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	0.957219
H2	O9	0.969767
H4	O15	1.025162
H5	O13	1.001181
H6	O17	0.976647
O7	H8	1.029656
O7	H11	0.958495
O9	H10	0.973026
H12	O17	0.971193
O13	H14	0.963911
O15	H16	0.959062

Total SCF energy

	Value	Units
Total Energy	-457.11811585	Eh
Nuclear Repulsion	292.90581249	Eh
Electronic Energy	-750.02392834	Eh
One Electron Energy	-1224.79757085	Eh
Two Electron Energy	474.77364251	Eh
Potential Energy	-911.62033403	Eh
Kinetic Energy	454.50221818	Eh
Virial Ratio	2.00575552

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.67583	0.56665	-1.10918
y	-0.48379	0.24350	-0.24029
z	-0.75988	0.36013	-0.39975
μ [Debye]			3.05843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11811585	Eh
Dispersion correction	-0.00608325	Eh
Final Single Point Energy	-457.07626221	Eh
Nuclear Repulsion	292.90581249	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF8_orca
O	-0.943625	-0.312753	-1.375709
H	0.846690	0.161978	1.683821
H	-1.414978	-0.554201	-2.173073
H	-0.398530	1.094556	-1.413033
H	0.262167	-1.300980	-0.921966
H	1.430429	1.351921	-0.327360
O	-2.266163	-0.333988	0.760913
H	-1.788679	-0.306486	-0.150740
O	0.229541	-0.371653	2.207909
H	-0.635297	-0.235722	1.783206
H	-2.371136	-1.271126	0.932521
H	1.948465	-0.069217	-0.144893
O	1.003467	-1.809510	-0.481276
H	0.777574	-1.744462	0.453495
O	-0.019926	2.036857	-1.273219
H	-0.542245	2.368543	-0.540470
O	2.057207	0.828713	0.208588

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	0.957215
H2	O9	0.969692
H4	O15	1.025095
H5	O13	1.001167
H6	O17	0.976646
O7	H8	1.029494
O7	H11	0.958486
O9	H10	0.973034
H12	O17	0.971109
O13	H14	0.963875
O15	H16	0.959038

Total SCF energy

	Value	Units
Total Energy	-457.11815211	Eh
Nuclear Repulsion	292.95949986	Eh
Electronic Energy	-750.07765197	Eh
One Electron Energy	-1224.91728769	Eh
Two Electron Energy	474.83963572	Eh
Potential Energy	-911.62040754	Eh
Kinetic Energy	454.50225543	Eh
Virial Ratio	2.00575552

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.67742	0.56794	-1.10947
y	-0.48248	0.24374	-0.23874
z	-0.76041	0.36182	-0.39859
μ [Debye]			3.05736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11815211	Eh
Dispersion correction	-0.00608254	Eh
Final Single Point Energy	-457.07626701	Eh
Nuclear Repulsion	292.95949986	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF8_orca
O	-0.943625	-0.312753	-1.375709
H	0.846690	0.161978	1.683821
H	-1.414978	-0.554201	-2.173073
H	-0.398530	1.094556	-1.413033
H	0.262167	-1.300980	-0.921966
H	1.430429	1.351921	-0.327360
O	-2.266163	-0.333988	0.760913
H	-1.788679	-0.306486	-0.150740
O	0.229541	-0.371653	2.207909
H	-0.635297	-0.235722	1.783206
H	-2.371136	-1.271126	0.932521
H	1.948465	-0.069217	-0.144893
O	1.003467	-1.809510	-0.481276
H	0.777574	-1.744462	0.453495
O	-0.019926	2.036857	-1.273219
H	-0.542245	2.368543	-0.540470
O	2.057207	0.828713	0.208588

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	0.957215
H2	O9	0.969692
H4	O15	1.025095
H5	O13	1.001167
H6	O17	0.976646
O7	H8	1.029494
O7	H11	0.958486
O9	H10	0.973034
H12	O17	0.971109
O13	H14	0.963875
O15	H16	0.959038

Total SCF energy

	Value	Units
Total Energy	-457.11816141	Eh
Nuclear Repulsion	292.95949986	Eh
Electronic Energy	-750.07766128	Eh
One Electron Energy	-1224.91760051	Eh
Two Electron Energy	474.83993923	Eh
Potential Energy	-911.62099650	Eh
Kinetic Energy	454.50283509	Eh
Virial Ratio	2.00575426

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.67742	0.56795	-1.10947
y	-0.48248	0.24375	-0.23874
z	-0.76041	0.36184	-0.39857
μ [Debye]			3.05733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11816141	Eh
Dispersion correction	-0.00608254	Eh
Final Single Point Energy	-457.07627632	Eh
Nuclear Repulsion	292.95949986	Eh

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