/6H2O/6Agua-solo/gas CONF11_orca

Title:	/6H2O/6Agua-solo/gas CONF11_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499012
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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]

18
/6H2O/6Agua-solo/gas CONF11_orca
O	-2.005278	0.179039	1.696999
H	-1.081865	-0.138727	1.760395
H	-2.527024	-0.428657	2.223317
H	1.200956	-0.011982	1.325236
H	-2.405714	0.035041	-0.006153
H	1.006790	0.012307	-1.723153
O	-0.000481	-1.234789	-1.314901
H	0.195068	-1.374638	-0.379508
O	2.214398	1.123589	0.733888
H	1.931964	2.016059	0.944338
H	-0.923265	-0.903396	-1.320883
H	2.103349	1.037156	-0.249361
O	-2.474888	-0.103489	-0.974508
H	-2.493421	0.774995	-1.357249
O	0.564108	-0.733743	1.580794
H	1.021077	-1.282246	2.219551
O	1.654809	0.760683	-1.814969
H	2.354461	0.433001	-2.382400

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.978614
O1	H3	0.958397
H4	O15	0.995904
H5	O13	0.980656
H6	O17	0.994196
O7	H8	0.965794
O7	H11	0.980504
O9	H10	0.959459
O9	H12	0.993268
O13	H14	0.958420
O15	H16	0.957960
O17	H18	0.958575

Total SCF energy

	Value	Units
Total Energy	-457.68002728	Eh
Nuclear Repulsion	291.48280167	Eh
Electronic Energy	-749.16282895	Eh
One Electron Energy	-1211.50387249	Eh
Two Electron Energy	462.34104354	Eh
Potential Energy	-912.65462764	Eh
Kinetic Energy	454.97460036	Eh
Virial Ratio	2.00594633

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39707	-0.03029	0.36678
y	0.15510	0.00371	0.15881
z	1.03173	-0.06890	0.96283
μ [Debye]			2.64981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68002728	Eh
Dispersion correction	-0.00555065	Eh
Final Single Point Energy	-457.63872408	Eh
Nuclear Repulsion	291.48280167	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF11_orca
O	-2.007774	0.179165	1.698856
H	-1.083912	-0.137383	1.760793
H	-2.528743	-0.430255	2.223454
H	1.201324	-0.013729	1.325058
H	-2.404376	0.034964	-0.004564
H	1.007842	0.013481	-1.727091
O	0.001693	-1.232166	-1.315623
H	0.199656	-1.374893	-0.380983
O	2.210742	1.122389	0.732973
H	1.935004	2.015899	0.944737
H	-0.922003	-0.902635	-1.317871
H	2.102738	1.037927	-0.250430
O	-2.474778	-0.103827	-0.972349
H	-2.493613	0.774258	-1.355827
O	0.562919	-0.733812	1.580637
H	1.016360	-1.282189	2.222950
O	1.656668	0.760950	-1.817869
H	2.355300	0.432057	-2.385421

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.978550
O1	H3	0.958126
H4	O15	0.995691
H5	O13	0.980218
H6	O17	0.993945
O7	H8	0.965977
O7	H11	0.980719
O9	H10	0.958768
O9	H12	0.992915
O13	H14	0.958355
O15	H16	0.958589
O17	H18	0.958318

Total SCF energy

	Value	Units
Total Energy	-457.68002689	Eh
Nuclear Repulsion	291.48615393	Eh
Electronic Energy	-749.16618082	Eh
One Electron Energy	-1211.51334513	Eh
Two Electron Energy	462.34716431	Eh
Potential Energy	-912.65673571	Eh
Kinetic Energy	454.97670883	Eh
Virial Ratio	2.00594166

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40506	-0.03153	0.37353
y	0.15158	0.00586	0.15743
z	1.03342	-0.06802	0.96540
μ [Debye]			2.66139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68002689	Eh
Dispersion correction	-0.00554942	Eh
Final Single Point Energy	-457.63873408	Eh
Nuclear Repulsion	291.48615393	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF11_orca
O	-2.009825	0.179138	1.701349
H	-1.086108	-0.137708	1.762405
H	-2.531312	-0.431451	2.224000
H	1.196791	-0.012003	1.325046
H	-2.405520	0.033931	-0.001608
H	1.009937	0.014839	-1.729661
O	0.004146	-1.230791	-1.316808
H	0.202663	-1.372593	-0.382138
O	2.208865	1.119967	0.731883
H	1.938246	2.014615	0.944767
H	-0.919001	-0.899514	-1.318434
H	2.102129	1.036180	-0.251459
O	-2.473085	-0.105009	-0.969479
H	-2.493812	0.772830	-1.353366
O	0.561259	-0.735006	1.580000
H	1.013469	-1.279948	2.226147
O	1.659209	0.761766	-1.821870
H	2.356999	0.430957	-2.389345

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.978454
O1	H3	0.958088
H4	O15	0.995809
H5	O13	0.980124
H6	O17	0.993960
O7	H8	0.965984
O7	H11	0.980789
O9	H10	0.958618
O9	H12	0.992660
O13	H14	0.958332
O15	H16	0.958625
O17	H18	0.958318

Total SCF energy

	Value	Units
Total Energy	-457.68003717	Eh
Nuclear Repulsion	291.46801539	Eh
Electronic Energy	-749.14805256	Eh
One Electron Energy	-1211.47780965	Eh
Two Electron Energy	462.32975709	Eh
Potential Energy	-912.65735304	Eh
Kinetic Energy	454.97731587	Eh
Virial Ratio	2.00594034

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40232	-0.03076	0.37156
y	0.15815	0.00569	0.16385
z	1.03729	-0.06696	0.97033
μ [Debye]			2.67366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68003717	Eh
Dispersion correction	-0.0055488	Eh
Final Single Point Energy	-457.63873879	Eh
Nuclear Repulsion	291.46801539	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF11_orca
O	-2.009825	0.179138	1.701349
H	-1.086108	-0.137708	1.762405
H	-2.531312	-0.431451	2.224000
H	1.196791	-0.012003	1.325046
H	-2.405520	0.033931	-0.001608
H	1.009937	0.014839	-1.729661
O	0.004146	-1.230791	-1.316808
H	0.202663	-1.372593	-0.382138
O	2.208865	1.119967	0.731883
H	1.938246	2.014615	0.944767
H	-0.919001	-0.899514	-1.318434
H	2.102129	1.036180	-0.251459
O	-2.473085	-0.105009	-0.969479
H	-2.493812	0.772830	-1.353366
O	0.561259	-0.735006	1.580000
H	1.013469	-1.279948	2.226147
O	1.659209	0.761766	-1.821870
H	2.356999	0.430957	-2.389345

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.978454
O1	H3	0.958088
H4	O15	0.995809
H5	O13	0.980124
H6	O17	0.993960
O7	H8	0.965984
O7	H11	0.980789
O9	H10	0.958618
O9	H12	0.992660
O13	H14	0.958332
O15	H16	0.958625
O17	H18	0.958318

Total SCF energy

	Value	Units
Total Energy	-457.68004248	Eh
Nuclear Repulsion	291.46801539	Eh
Electronic Energy	-749.14805787	Eh
One Electron Energy	-1211.47811667	Eh
Two Electron Energy	462.33005880	Eh
Potential Energy	-912.65769524	Eh
Kinetic Energy	454.97765276	Eh
Virial Ratio	2.00593961

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40232	-0.03076	0.37155
y	0.15815	0.00566	0.16381
z	1.03729	-0.06700	0.97030
μ [Debye]			2.67356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68004248	Eh
Dispersion correction	-0.0055488	Eh
Final Single Point Energy	-457.6387441	Eh
Nuclear Repulsion	291.46801539	Eh

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