/6H2O/6Agua-solo/acidity/gas CONF21_orca

Title:	/6H2O/6Agua-solo/acidity/gas CONF21_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498828
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 )
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 CONF21_orca
O	0.911780	-0.347185	-0.980009
H	1.047641	-0.581945	0.832380
H	1.500396	-0.616294	-1.686518
H	-0.231127	0.759692	-1.255867
H	-0.099562	-1.600986	-0.757475
H	1.693483	1.139583	-0.344800
O	-2.031940	-0.069580	0.899707
H	-1.755670	0.590765	0.236459
O	0.817616	-0.561445	1.783385
H	-0.116228	-0.308403	1.752806
H	-1.835737	-0.905275	0.449034
H	1.735241	1.597017	1.077384
O	-0.696329	-2.344654	-0.439054
H	-0.306091	-2.551911	0.413545
O	-0.879635	1.520601	-1.159079
H	-0.335604	2.159275	-0.688451
O	1.941603	1.922953	0.196714

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	0.958146
H2	O9	0.978643
H4	O15	1.004447
H5	O13	1.005269
H6	O17	0.984108
O7	H8	0.975848
O7	H11	0.969530
O9	H10	0.968003
H12	O17	0.961457
O13	H14	0.960295
O15	H16	0.961959

Total SCF energy

	Value	Units
Total Energy	-457.11900320	Eh
Nuclear Repulsion	294.84166939	Eh
Electronic Energy	-751.96067259	Eh
One Electron Energy	-1228.46068081	Eh
Two Electron Energy	476.50000822	Eh
Potential Energy	-911.59120624	Eh
Kinetic Energy	454.47220304	Eh
Virial Ratio	2.00582390

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.99233	-0.50288	0.48945
y	-0.45350	0.19279	-0.26070
z	-0.44073	0.29419	-0.14653
μ [Debye]			1.45794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.1190032	Eh
Dispersion correction	-0.0063468	Eh
Final Single Point Energy	-457.07467942	Eh
Nuclear Repulsion	294.84166939	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF21_orca
O	0.912476	-0.347532	-0.979718
H	1.045794	-0.586544	0.832137
H	1.500780	-0.616738	-1.686436
H	-0.229657	0.760346	-1.256282
H	-0.104719	-1.596861	-0.756645
H	1.693906	1.139213	-0.344578
O	-2.028127	-0.069659	0.900914
H	-1.759025	0.590023	0.234104
O	0.819491	-0.554636	1.783788
H	-0.117419	-0.313002	1.753346
H	-1.836084	-0.905727	0.448953
H	1.736790	1.596680	1.077619
O	-0.694702	-2.346822	-0.440075
H	-0.305278	-2.550160	0.413833
O	-0.879173	1.520267	-1.158350
H	-0.335202	2.159895	-0.689027
O	1.939986	1.923467	0.196580

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	0.958136
H2	O9	0.978709
H4	O15	1.004461
H5	O13	1.005355
H6	O17	0.984105
O7	H8	0.975824
O7	H11	0.969618
O9	H10	0.968047
H12	O17	0.961409
O13	H14	0.960290
O15	H16	0.961921

Total SCF energy

	Value	Units
Total Energy	-457.11902874	Eh
Nuclear Repulsion	294.88472876	Eh
Electronic Energy	-752.00375750	Eh
One Electron Energy	-1228.55217055	Eh
Two Electron Energy	476.54841304	Eh
Potential Energy	-911.59094565	Eh
Kinetic Energy	454.47191691	Eh
Virial Ratio	2.00582459

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.97601	-0.50182	0.47419
y	-0.46395	0.19650	-0.26746
z	-0.44424	0.29643	-0.14781
μ [Debye]			1.43388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11902874	Eh
Dispersion correction	-0.00634746	Eh
Final Single Point Energy	-457.07465815	Eh
Nuclear Repulsion	294.88472876	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF21_orca
O	0.912042	-0.347466	-0.979955
H	1.047346	-0.582422	0.832434
H	1.500515	-0.616585	-1.686577
H	-0.230445	0.759962	-1.256011
H	-0.100924	-1.599894	-0.757204
H	1.693139	1.139668	-0.344821
O	-2.030699	-0.069763	0.900109
H	-1.756557	0.590535	0.235941
O	0.817753	-0.560653	1.783501
H	-0.116356	-0.308672	1.752962
H	-1.836052	-0.905457	0.448744
H	1.735697	1.596820	1.077427
O	-0.696120	-2.344998	-0.439170
H	-0.305686	-2.551769	0.413450
O	-0.879452	1.520391	-1.158776
H	-0.335525	2.159449	-0.688576
O	1.941163	1.923062	0.196685

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	0.958144
H2	O9	0.978629
H4	O15	1.004449
H5	O13	1.005278
H6	O17	0.984099
O7	H8	0.975841
O7	H11	0.969537
O9	H10	0.967981
H12	O17	0.961435
O13	H14	0.960288
O15	H16	0.961946

Total SCF energy

	Value	Units
Total Energy	-457.11901068	Eh
Nuclear Repulsion	294.85882111	Eh
Electronic Energy	-751.97783179	Eh
One Electron Energy	-1228.49708289	Eh
Two Electron Energy	476.51925110	Eh
Potential Energy	-911.59160909	Eh
Kinetic Energy	454.47259841	Eh
Virial Ratio	2.00582304

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.98854	-0.50253	0.48601
y	-0.45322	0.19319	-0.26003
z	-0.44246	0.29498	-0.14748
μ [Debye]			1.45033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11901068	Eh
Dispersion correction	-0.0063471	Eh
Final Single Point Energy	-457.07467228	Eh
Nuclear Repulsion	294.85882111	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF21_orca
O	0.911788	-0.347005	-0.980128
H	1.046948	-0.583632	0.832265
H	1.500312	-0.616134	-1.686705
H	-0.231699	0.759326	-1.255497
H	-0.098858	-1.601384	-0.757759
H	1.693800	1.139223	-0.344577
O	-2.032792	-0.069332	0.899318
H	-1.754960	0.590812	0.236527
O	0.818737	-0.557403	1.783573
H	-0.116819	-0.310664	1.752941
H	-1.835128	-0.905205	0.449572
H	1.735974	1.596666	1.077556
O	-0.696423	-2.344442	-0.439410
H	-0.306709	-2.551715	0.413428
O	-0.879545	1.520893	-1.159412
H	-0.335417	2.159063	-0.688236
O	1.940628	1.923141	0.196708

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	0.958145
H2	O9	0.978650
H4	O15	1.004451
H5	O13	1.005269
H6	O17	0.984094
O7	H8	0.975845
O7	H11	0.969549
O9	H10	0.968031
H12	O17	0.961438
O13	H14	0.960298
O15	H16	0.961948

Total SCF energy

	Value	Units
Total Energy	-457.11899894	Eh
Nuclear Repulsion	294.84323770	Eh
Electronic Energy	-751.96223664	Eh
One Electron Energy	-1228.46332296	Eh
Two Electron Energy	476.50108632	Eh
Potential Energy	-911.59144155	Eh
Kinetic Energy	454.47244260	Eh
Virial Ratio	2.00582336

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.99400	-0.50316	0.49084
y	-0.46578	0.19498	-0.27080
z	-0.43831	0.29383	-0.14448
μ [Debye]			1.47146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11899894	Eh
Dispersion correction	-0.00634686	Eh
Final Single Point Energy	-457.07466969	Eh
Nuclear Repulsion	294.8432377	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF21_orca
O	0.911935	-0.347430	-0.979965
H	1.047371	-0.582414	0.832487
H	1.500360	-0.616619	-1.686601
H	-0.230763	0.759786	-1.255862
H	-0.100816	-1.600025	-0.757427
H	1.693325	1.139517	-0.344775
O	-2.030793	-0.069745	0.900059
H	-1.756313	0.590517	0.235994
O	0.818049	-0.559351	1.783593
H	-0.116551	-0.309140	1.752887
H	-1.835856	-0.905492	0.448883
H	1.735572	1.596657	1.077470
O	-0.695941	-2.345285	-0.439569
H	-0.306082	-2.551522	0.413445
O	-0.879443	1.520516	-1.158836
H	-0.335415	2.159310	-0.688393
O	1.941196	1.922928	0.196772

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	0.958145
H2	O9	0.978633
H4	O15	1.004445
H5	O13	1.005296
H6	O17	0.984097
O7	H8	0.975842
O7	H11	0.969553
O9	H10	0.968001
H12	O17	0.961438
O13	H14	0.960290
O15	H16	0.961946

Total SCF energy

	Value	Units
Total Energy	-457.11901064	Eh
Nuclear Repulsion	294.85632141	Eh
Electronic Energy	-751.97533205	Eh
One Electron Energy	-1228.49076281	Eh
Two Electron Energy	476.51543076	Eh
Potential Energy	-911.59100365	Eh
Kinetic Energy	454.47199301	Eh
Virial Ratio	2.00582438

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.98778	-0.50266	0.48512
y	-0.45574	0.19376	-0.26197
z	-0.44166	0.29479	-0.14686
μ [Debye]			1.45026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11901064	Eh
Dispersion correction	-0.0063472	Eh
Final Single Point Energy	-457.07467219	Eh
Nuclear Repulsion	294.85632141	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF21_orca
O	0.911935	-0.347430	-0.979965
H	1.047371	-0.582414	0.832487
H	1.500360	-0.616619	-1.686601
H	-0.230763	0.759786	-1.255862
H	-0.100816	-1.600025	-0.757427
H	1.693325	1.139517	-0.344775
O	-2.030793	-0.069745	0.900059
H	-1.756313	0.590517	0.235994
O	0.818049	-0.559351	1.783593
H	-0.116551	-0.309140	1.752887
H	-1.835856	-0.905492	0.448883
H	1.735572	1.596657	1.077470
O	-0.695941	-2.345285	-0.439569
H	-0.306082	-2.551522	0.413445
O	-0.879443	1.520516	-1.158836
H	-0.335415	2.159310	-0.688393
O	1.941196	1.922928	0.196772

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	0.958145
H2	O9	0.978633
H4	O15	1.004445
H5	O13	1.005296
H6	O17	0.984097
O7	H8	0.975842
O7	H11	0.969553
O9	H10	0.968001
H12	O17	0.961438
O13	H14	0.960290
O15	H16	0.961946

Total SCF energy

	Value	Units
Total Energy	-457.11901251	Eh
Nuclear Repulsion	294.85632141	Eh
Electronic Energy	-751.97533393	Eh
One Electron Energy	-1228.49085888	Eh
Two Electron Energy	476.51552496	Eh
Potential Energy	-911.59112182	Eh
Kinetic Energy	454.47210930	Eh
Virial Ratio	2.00582413

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.98778	-0.50261	0.48518
y	-0.45574	0.19369	-0.26204
z	-0.44166	0.29482	-0.14683
μ [Debye]			1.45044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11901251	Eh
Dispersion correction	-0.0063472	Eh
Final Single Point Energy	-457.07467407	Eh
Nuclear Repulsion	294.85632141	Eh

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