/6H2O/6Agua-solo/gas CONF32_orca

Title:	/6H2O/6Agua-solo/gas CONF32_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499058
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 CONF32_orca
O	-1.198880	-1.337314	1.588569
H	-1.624881	-1.157245	2.427311
H	-1.579339	-0.704452	0.955605
H	-2.649766	0.940800	-0.664354
H	-0.690939	-1.348989	-2.412431
H	1.103970	0.678337	1.311793
O	0.135109	2.215567	0.898549
H	-0.250681	2.650152	1.660318
O	1.956172	-0.714679	-1.177882
H	1.828057	-0.594175	-0.198342
H	-0.607262	1.794061	0.430161
H	2.610905	-0.064305	-1.438754
O	-0.430538	-0.445446	-2.221483
H	0.505326	-0.513963	-1.883530
O	-1.816692	0.624174	-0.311354
H	-1.312506	0.226132	-1.083012
O	1.419610	-0.241723	1.363599
H	0.615786	-0.758296	1.546431

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	0.957805
O1	H3	0.972577
H4	O15	0.958579
H5	O13	0.959510
H6	O17	0.974075
O7	H8	0.958118
O7	H11	0.973740
O9	H10	0.995205
O9	H12	0.959018
O13	H14	0.997371
O15	H16	1.004040
O17	H18	0.972835

Total SCF energy

	Value	Units
Total Energy	-457.67802326	Eh
Nuclear Repulsion	297.48921958	Eh
Electronic Energy	-755.16724283	Eh
One Electron Energy	-1223.55234261	Eh
Two Electron Energy	468.38509978	Eh
Potential Energy	-912.65051236	Eh
Kinetic Energy	454.97248911	Eh
Virial Ratio	2.00594659

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.81529	0.19570	-1.61959
y	0.78816	-0.10950	0.67866
z	0.30897	-0.14316	0.16581
μ [Debye]			4.48333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67802326	Eh
Dispersion correction	-0.00579493	Eh
Final Single Point Energy	-457.6368622	Eh
Nuclear Repulsion	297.48921958	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF32_orca
O	-1.200196	-1.339414	1.587960
H	-1.622406	-1.156763	2.428046
H	-1.576587	-0.702163	0.957329
H	-2.650789	0.941236	-0.666709
H	-0.689834	-1.347386	-2.414500
H	1.104631	0.678187	1.310500
O	0.134333	2.217335	0.898631
H	-0.249470	2.649714	1.662185
O	1.956472	-0.715547	-1.178394
H	1.826810	-0.592566	-0.199816
H	-0.608229	1.793951	0.431952
H	2.612707	-0.067257	-1.437821
O	-0.429746	-0.444568	-2.221568
H	0.505939	-0.513633	-1.883571
O	-1.817445	0.625889	-0.312687
H	-1.316514	0.220558	-1.082190
O	1.419112	-0.242041	1.363775
H	0.614660	-0.756895	1.548072

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	0.957793
O1	H3	0.972345
H4	O15	0.958769
H5	O13	0.959140
H6	O17	0.973938
O7	H8	0.957743
O7	H11	0.973880
O9	H10	0.994762
O9	H12	0.958241
O13	H14	0.997255
O15	H16	1.003673
O17	H18	0.972719

Total SCF energy

	Value	Units
Total Energy	-457.67797200	Eh
Nuclear Repulsion	297.42372399	Eh
Electronic Energy	-755.10169599	Eh
One Electron Energy	-1223.41210518	Eh
Two Electron Energy	468.31040919	Eh
Potential Energy	-912.65408936	Eh
Kinetic Energy	454.97611736	Eh
Virial Ratio	2.00593845

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.80967	0.19577	-1.61390
y	0.78548	-0.10973	0.67575
z	0.31467	-0.14444	0.17023
μ [Debye]			4.46827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.677972	Eh
Dispersion correction	-0.00579318	Eh
Final Single Point Energy	-457.63685539	Eh
Nuclear Repulsion	297.42372399	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF32_orca
O	-1.199157	-1.339219	1.589181
H	-1.621887	-1.156130	2.428890
H	-1.577177	-0.704213	0.957524
H	-2.651141	0.940875	-0.667988
H	-0.690490	-1.347673	-2.414080
H	1.104641	0.678361	1.310528
O	0.132916	2.217261	0.899136
H	-0.250173	2.649502	1.662946
O	1.956508	-0.716191	-1.179107
H	1.826305	-0.593776	-0.200777
H	-0.609768	1.794753	0.431734
H	2.613801	-0.068671	-1.436962
O	-0.429946	-0.445023	-2.221664
H	0.506005	-0.514152	-1.884508
O	-1.818841	0.624267	-0.312410
H	-1.313309	0.227170	-1.082896
O	1.419626	-0.241589	1.363699
H	0.615534	-0.756913	1.547947

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	0.957775
O1	H3	0.972174
H4	O15	0.958853
H5	O13	0.959002
H6	O17	0.973833
O7	H8	0.957599
O7	H11	0.973939
O9	H10	0.994519
O9	H12	0.958022
O13	H14	0.997225
O15	H16	1.003443
O17	H18	0.972661

Total SCF energy

	Value	Units
Total Energy	-457.67795974	Eh
Nuclear Repulsion	297.39383518	Eh
Electronic Energy	-755.07179492	Eh
One Electron Energy	-1223.35401607	Eh
Two Electron Energy	468.28222115	Eh
Potential Energy	-912.65643484	Eh
Kinetic Energy	454.97847510	Eh
Virial Ratio	2.00593321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.80611	0.19459	-1.61152
y	0.79085	-0.11084	0.68001
z	0.31188	-0.14340	0.16848
μ [Debye]			4.46647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67795974	Eh
Dispersion correction	-0.0057918	Eh
Final Single Point Energy	-457.63685884	Eh
Nuclear Repulsion	297.39383518	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF32_orca
O	-1.199157	-1.339219	1.589181
H	-1.621887	-1.156130	2.428890
H	-1.577177	-0.704213	0.957524
H	-2.651141	0.940875	-0.667988
H	-0.690490	-1.347673	-2.414080
H	1.104641	0.678361	1.310528
O	0.132916	2.217261	0.899136
H	-0.250173	2.649502	1.662946
O	1.956508	-0.716191	-1.179107
H	1.826305	-0.593776	-0.200777
H	-0.609768	1.794753	0.431734
H	2.613801	-0.068671	-1.436962
O	-0.429946	-0.445023	-2.221664
H	0.506005	-0.514152	-1.884508
O	-1.818841	0.624267	-0.312410
H	-1.313309	0.227170	-1.082896
O	1.419626	-0.241589	1.363699
H	0.615534	-0.756913	1.547947

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	0.957775
O1	H3	0.972174
H4	O15	0.958853
H5	O13	0.959002
H6	O17	0.973833
O7	H8	0.957599
O7	H11	0.973939
O9	H10	0.994519
O9	H12	0.958022
O13	H14	0.997225
O15	H16	1.003443
O17	H18	0.972661

Total SCF energy

	Value	Units
Total Energy	-457.67794528	Eh
Nuclear Repulsion	297.39383518	Eh
Electronic Energy	-755.07178046	Eh
One Electron Energy	-1223.35314524	Eh
Two Electron Energy	468.28136479	Eh
Potential Energy	-912.65549817	Eh
Kinetic Energy	454.97755289	Eh
Virial Ratio	2.00593522

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.80611	0.19462	-1.61150
y	0.79085	-0.11086	0.67998
z	0.31188	-0.14345	0.16843
μ [Debye]			4.46639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67794528	Eh
Dispersion correction	-0.0057918	Eh
Final Single Point Energy	-457.63684438	Eh
Nuclear Repulsion	297.39383518	Eh

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