/6H2O/6Agua-solo/acidity/gas CONF1_orca

Title:	/6H2O/6Agua-solo/acidity/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498812
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 CONF1_orca
O	0.653582	0.555563	-1.088185
H	0.481595	1.161009	0.624808
H	1.077076	0.956701	-1.848297
H	-0.885091	1.083220	-1.115035
H	0.276715	-1.018319	-1.103287
H	2.030547	-0.161474	-0.173073
O	-1.875808	-0.872715	0.886189
H	-2.107637	-0.169367	0.260377
O	0.213099	1.203263	1.565416
H	-0.448726	0.498300	1.611573
H	-1.241220	-1.403526	0.368683
H	2.162134	-0.251022	1.312354
O	0.108906	-1.970910	-0.834478
H	0.861717	-2.127259	-0.256330
O	-1.810701	1.438695	-0.948744
H	-1.668285	1.987474	-0.173698
O	2.589115	-0.583987	0.517862

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	0.958138
H2	O9	0.979091
H4	O15	1.005370
H5	O13	1.003916
H6	O17	0.983822
O7	H11	0.975846
O7	H8	0.969579
O9	H10	0.968047
H12	O17	0.961455
O13	H14	0.961990
O15	H16	0.960280

Total SCF energy

	Value	Units
Total Energy	-457.11905266	Eh
Nuclear Repulsion	294.92711072	Eh
Electronic Energy	-752.04616338	Eh
One Electron Energy	-1228.64180023	Eh
Two Electron Energy	476.59563685	Eh
Potential Energy	-911.59047755	Eh
Kinetic Energy	454.47142489	Eh
Virial Ratio	2.00582573

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.64034	-0.35303	0.28731
y	0.82135	-0.37409	0.44726
z	-0.56436	0.34145	-0.22291
μ [Debye]			1.46518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11905266	Eh
Dispersion correction	-0.00634983	Eh
Final Single Point Energy	-457.07466448	Eh
Nuclear Repulsion	294.92711072	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF1_orca
O	0.653912	0.554730	-1.088147
H	0.481699	1.160688	0.624420
H	1.077691	0.955918	-1.848057
H	-0.884169	1.084085	-1.114861
H	0.271357	-1.017910	-1.100989
H	2.032217	-0.158963	-0.172799
O	-1.877279	-0.874447	0.885159
H	-2.107381	-0.167964	0.262036
O	0.212678	1.203719	1.564851
H	-0.447759	0.497661	1.611646
H	-1.241173	-1.402651	0.366926
H	2.163491	-0.250161	1.312450
O	0.110581	-1.972818	-0.835851
H	0.862528	-2.125374	-0.255658
O	-1.810419	1.438127	-0.948956
H	-1.668902	1.986923	-0.173734
O	2.587947	-0.585914	0.517696

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	0.958125
H2	O9	0.979099
H4	O15	1.005390
H5	O13	1.003990
H6	O17	0.983822
O7	H11	0.975805
O7	H8	0.969715
O9	H10	0.967928
H12	O17	0.961523
O13	H14	0.961936
O15	H16	0.960299

Total SCF energy

	Value	Units
Total Energy	-457.11903202	Eh
Nuclear Repulsion	294.90030317	Eh
Electronic Energy	-752.01933519	Eh
One Electron Energy	-1228.58332936	Eh
Two Electron Energy	476.56399417	Eh
Potential Energy	-911.59027540	Eh
Kinetic Energy	454.47124338	Eh
Virial Ratio	2.00582609

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.64219	-0.35147	0.29071
y	0.83685	-0.37606	0.46079
z	-0.55649	0.33974	-0.21675
μ [Debye]			1.49043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11903202	Eh
Dispersion correction	-0.00635005	Eh
Final Single Point Energy	-457.07465754	Eh
Nuclear Repulsion	294.90030317	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF1_orca
O	0.653582	0.555283	-1.087901
H	0.481420	1.160923	0.624327
H	1.077313	0.956670	-1.847739
H	-0.884706	1.083530	-1.114682
H	0.275289	-1.018488	-1.102532
H	2.031034	-0.161569	-0.173249
O	-1.876539	-0.873020	0.885797
H	-2.107983	-0.168361	0.261193
O	0.213018	1.203553	1.564948
H	-0.447804	0.497830	1.611760
H	-1.242422	-1.403348	0.367309
H	2.162394	-0.250746	1.312221
O	0.109691	-1.971718	-0.834734
H	0.862288	-2.126837	-0.256014
O	-1.810629	1.438420	-0.948807
H	-1.668695	1.987136	-0.173622
O	2.589766	-0.583609	0.517857

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	0.958130
H2	O9	0.979094
H4	O15	1.005383
H5	O13	1.003885
H6	O17	0.983833
O7	H11	0.975798
O7	H8	0.969660
O9	H10	0.967947
H12	O17	0.961488
O13	H14	0.961967
O15	H16	0.960284

Total SCF energy

	Value	Units
Total Energy	-457.11904044	Eh
Nuclear Repulsion	294.91079459	Eh
Electronic Energy	-752.02983504	Eh
One Electron Energy	-1228.60700000	Eh
Two Electron Energy	476.57716496	Eh
Potential Energy	-911.59040619	Eh
Kinetic Energy	454.47136575	Eh
Virial Ratio	2.00582583

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.63869	-0.35234	0.28635
y	0.82374	-0.37436	0.44938
z	-0.56222	0.34059	-0.22163
μ [Debye]			1.46690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11904044	Eh
Dispersion correction	-0.00634961	Eh
Final Single Point Energy	-457.07466191	Eh
Nuclear Repulsion	294.91079459	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF1_orca
O	0.653582	0.555283	-1.087901
H	0.481420	1.160923	0.624327
H	1.077313	0.956670	-1.847739
H	-0.884706	1.083530	-1.114682
H	0.275289	-1.018488	-1.102532
H	2.031034	-0.161569	-0.173249
O	-1.876539	-0.873020	0.885797
H	-2.107983	-0.168361	0.261193
O	0.213018	1.203553	1.564948
H	-0.447804	0.497830	1.611760
H	-1.242422	-1.403348	0.367309
H	2.162394	-0.250746	1.312221
O	0.109691	-1.971718	-0.834734
H	0.862288	-2.126837	-0.256014
O	-1.810629	1.438420	-0.948807
H	-1.668695	1.987136	-0.173622
O	2.589766	-0.583609	0.517857

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	0.958130
H2	O9	0.979094
H4	O15	1.005383
H5	O13	1.003885
H6	O17	0.983833
O7	H11	0.975798
O7	H8	0.969660
O9	H10	0.967947
H12	O17	0.961488
O13	H14	0.961967
O15	H16	0.960284

Total SCF energy

	Value	Units
Total Energy	-457.11904216	Eh
Nuclear Repulsion	294.91079459	Eh
Electronic Energy	-752.02983675	Eh
One Electron Energy	-1228.60702897	Eh
Two Electron Energy	476.57719221	Eh
Potential Energy	-911.59051272	Eh
Kinetic Energy	454.47147056	Eh
Virial Ratio	2.00582561

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.63869	-0.35231	0.28638
y	0.82374	-0.37427	0.44947
z	-0.56222	0.34063	-0.22159
μ [Debye]			1.46708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11904216	Eh
Dispersion correction	-0.00634961	Eh
Final Single Point Energy	-457.07466362	Eh
Nuclear Repulsion	294.91079459	Eh

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