/6H2O/6Agua-solo/gas CONF20_orca

Title:	/6H2O/6Agua-solo/gas CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499032
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 )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF20_orca
O	-0.103279	-2.033769	0.866594
H	-0.792345	-1.574024	0.342614
H	-0.567745	-2.626041	1.460007
H	1.167708	1.039587	-0.779529
H	-0.055482	-0.608460	-1.825387
H	-1.794655	0.322486	-0.500264
O	-1.564357	1.846914	-0.048089
H	-1.804077	2.527734	-0.678828
O	1.540103	-0.131981	1.982066
H	0.941201	-0.836674	1.665308
H	-0.568266	1.880068	0.017688
H	2.420250	-0.509264	1.954105
O	0.906627	-0.546413	-1.902860
H	1.226205	-1.283656	-1.376987
O	1.050469	1.671624	-0.051658
H	1.296252	1.164391	0.747353
O	-1.768602	-0.638639	-0.774198
H	-2.655830	-0.886726	-1.037197

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	H3	0.958464
O1	H2	0.980170
H4	O15	0.971088
H5	O13	0.967215
H6	O17	0.999740
O7	H11	0.998811
O7	H8	0.958547
O9	H10	0.977554
O9	H12	0.958010
O13	H14	0.960312
O15	H16	0.977810
O17	H18	0.958065

Total SCF energy

	Value	Units
Total Energy	-457.67742489	Eh
Nuclear Repulsion	298.92623766	Eh
Electronic Energy	-756.60366256	Eh
One Electron Energy	-1226.32656253	Eh
Two Electron Energy	469.72289997	Eh
Potential Energy	-912.64299797	Eh
Kinetic Energy	454.96557308	Eh
Virial Ratio	2.00596056

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08931	0.05995	-1.02936
y	-1.43669	0.15506	-1.28163
z	-0.12887	0.00476	-0.12411
μ [Debye]			4.19017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67742489	Eh
Dispersion correction	-0.00593827	Eh
Final Single Point Energy	-457.63642238	Eh
Nuclear Repulsion	298.92623766	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF20_orca
O	-0.101664	-2.037801	0.863293
H	-0.790347	-1.573790	0.343278
H	-0.566290	-2.623568	1.462027
H	1.166240	1.038066	-0.779787
H	-0.056094	-0.608095	-1.819399
H	-1.792697	0.323561	-0.502864
O	-1.564503	1.846568	-0.048596
H	-1.802618	2.527296	-0.680170
O	1.538538	-0.132890	1.981941
H	0.942336	-0.839052	1.663500
H	-0.568191	1.879938	0.018727
H	2.419568	-0.508572	1.960025
O	0.905345	-0.544216	-1.901433
H	1.227046	-1.284689	-1.382167
O	1.049070	1.672032	-0.053053
H	1.297645	1.166621	0.746248
O	-1.770699	-0.639333	-0.773708
H	-2.658509	-0.884917	-1.037128

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	H3	0.957853
O1	H2	0.979799
H4	O15	0.971485
H5	O13	0.967044
H6	O17	1.000502
O7	H11	0.999141
O7	H8	0.958632
O9	H10	0.977510
O9	H12	0.958035
O13	H14	0.959911
O15	H16	0.977810
O17	H18	0.958075

Total SCF energy

	Value	Units
Total Energy	-457.67744015	Eh
Nuclear Repulsion	298.92929701	Eh
Electronic Energy	-756.60673717	Eh
One Electron Energy	-1226.33100058	Eh
Two Electron Energy	469.72426341	Eh
Potential Energy	-912.64334158	Eh
Kinetic Energy	454.96590143	Eh
Virial Ratio	2.00595987

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07715	0.05977	-1.01738
y	-1.42826	0.15436	-1.27391
z	-0.12036	0.00314	-0.11722
μ [Debye]			4.15462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67744015	Eh
Dispersion correction	-0.00593855	Eh
Final Single Point Energy	-457.63642645	Eh
Nuclear Repulsion	298.92929701	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF20_orca
O	-0.101664	-2.037801	0.863293
H	-0.790347	-1.573790	0.343278
H	-0.566290	-2.623568	1.462027
H	1.166240	1.038066	-0.779787
H	-0.056094	-0.608095	-1.819399
H	-1.792697	0.323561	-0.502864
O	-1.564503	1.846568	-0.048596
H	-1.802618	2.527296	-0.680170
O	1.538538	-0.132890	1.981941
H	0.942336	-0.839052	1.663500
H	-0.568191	1.879938	0.018727
H	2.419568	-0.508572	1.960025
O	0.905345	-0.544216	-1.901433
H	1.227046	-1.284689	-1.382167
O	1.049070	1.672032	-0.053053
H	1.297645	1.166621	0.746248
O	-1.770699	-0.639333	-0.773708
H	-2.658509	-0.884917	-1.037128

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	H3	0.957853
O1	H2	0.979799
H4	O15	0.971485
H5	O13	0.967044
H6	O17	1.000502
O7	H11	0.999141
O7	H8	0.958632
O9	H10	0.977510
O9	H12	0.958035
O13	H14	0.959911
O15	H16	0.977810
O17	H18	0.958075

Total SCF energy

	Value	Units
Total Energy	-457.67744161	Eh
Nuclear Repulsion	298.92929701	Eh
Electronic Energy	-756.60673863	Eh
One Electron Energy	-1226.33109408	Eh
Two Electron Energy	469.72435545	Eh
Potential Energy	-912.64343664	Eh
Kinetic Energy	454.96599503	Eh
Virial Ratio	2.00595967

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07715	0.05966	-1.01748
y	-1.42826	0.15430	-1.27397
z	-0.12036	0.00311	-0.11725
μ [Debye]			4.15489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67744161	Eh
Dispersion correction	-0.00593855	Eh
Final Single Point Energy	-457.63642791	Eh
Nuclear Repulsion	298.92929701	Eh

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