/6H2O/6Agua-solo/acidity/water CONF5_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498920
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/water CONF5_orca
O	0.762409	-0.091491	-1.430647
H	0.902125	0.109297	1.675933
H	1.168397	-0.077320	-2.301606
H	-0.271707	0.996511	-1.200172
H	0.083400	-1.386663	-1.019707
H	1.660735	0.341964	-0.305749
O	-2.176011	-0.366924	0.546548
H	-1.867973	0.416294	0.045939
O	0.188888	-0.151408	2.292094
H	-0.608933	-0.190922	1.744145
H	-1.682313	-1.098260	0.124136
H	2.007479	1.587844	0.575754
O	-0.418153	-2.191924	-0.642648
H	0.045285	-2.392390	0.176177
O	-0.974067	1.680917	-0.911121
H	-0.557142	2.143950	-0.177826
O	2.167043	0.640957	0.532312

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	0.961039
H2	O9	0.977920
H4	O15	1.022385
H5	O13	1.020869
H6	O17	1.023763
O7	H8	0.979248
O7	H11	0.978275
O9	H10	0.968673
H12	O17	0.961219
O13	H14	0.961996
O15	H16	0.962262

Solvation input


CPCM Dielectric	-0.12817055Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.22943331	Eh
Nuclear Repulsion	295.32389433	Eh
Electronic Energy	-752.55332764	Eh
One Electron Energy	-1229.83800364	Eh
Two Electron Energy	477.28467600	Eh
Potential Energy	-911.69825698	Eh
Kinetic Energy	454.46882367	Eh
Virial Ratio	2.00607437

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.43182	-0.18529	1.24653
y	1.11752	0.01739	1.13491
z	-1.15244	0.20254	-0.94989
μ [Debye]			4.91833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22943331	Eh
Dispersion correction	-0.00619618	Eh
Final Single Point Energy	-457.18722591	Eh
CPCM Dielectric	-0.12817055	Eh
Nuclear Repulsion	295.32389433	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF5_orca
O	0.760376	-0.092709	-1.432904
H	0.899333	0.112441	1.680742
H	1.169998	-0.079774	-2.301229
H	-0.265232	1.003829	-1.200344
H	0.087136	-1.390000	-1.017485
H	1.658786	0.348127	-0.310749
O	-2.176940	-0.366467	0.545922
H	-1.867470	0.416580	0.046190
O	0.188918	-0.166474	2.293104
H	-0.611084	-0.189336	1.746990
H	-1.681651	-1.097977	0.125933
H	2.014236	1.589749	0.575057
O	-0.418099	-2.193175	-0.641919
H	0.042363	-2.393772	0.178544
O	-0.974958	1.680686	-0.913090
H	-0.562705	2.147452	-0.179662
O	2.166454	0.641251	0.528460

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	0.960180
H2	O9	0.978504
H4	O15	1.021940
H5	O13	1.020491
H6	O17	1.023680
O7	H8	0.979115
O7	H11	0.978166
O9	H10	0.968900
H12	O17	0.961764
O13	H14	0.961990
O15	H16	0.962154

Solvation input


CPCM Dielectric	-0.12837399Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.22941290	Eh
Nuclear Repulsion	295.21137459	Eh
Electronic Energy	-752.44078749	Eh
One Electron Energy	-1229.62612810	Eh
Two Electron Energy	477.18534061	Eh
Potential Energy	-911.69846127	Eh
Kinetic Energy	454.46904836	Eh
Virial Ratio	2.00607382

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.44219	-0.18852	1.25367
y	1.15803	0.01807	1.17609
z	-1.13586	0.20537	-0.93049
μ [Debye]			4.96835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2294129	Eh
Dispersion correction	-0.00618876	Eh
Final Single Point Energy	-457.18728013	Eh
CPCM Dielectric	-0.12837399	Eh
Nuclear Repulsion	295.21137459	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF5_orca
O	0.759806	-0.091278	-1.431661
H	0.895307	0.105242	1.677504
H	1.173527	-0.078450	-2.297473
H	-0.273173	1.001284	-1.202601
H	0.083973	-1.389932	-1.018176
H	1.660292	0.345602	-0.309549
O	-2.175456	-0.364265	0.545725
H	-1.867200	0.418043	0.044203
O	0.187760	-0.164010	2.297139
H	-0.612720	-0.200730	1.752729
H	-1.682220	-1.096704	0.125183
H	2.016229	1.594060	0.569459
O	-0.416895	-2.194692	-0.640807
H	0.044395	-2.390863	0.180261
O	-0.974971	1.685482	-0.914744
H	-0.558020	2.146457	-0.180510
O	2.168824	0.645187	0.526879

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	0.959667
H2	O9	0.978298
H4	O15	1.021523
H5	O13	1.020252
H6	O17	1.023703
O7	H8	0.979057
O7	H11	0.978061
O9	H10	0.968761
H12	O17	0.962007
O13	H14	0.961990
O15	H16	0.962001

Solvation input


CPCM Dielectric	-0.12804915Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.22936990	Eh
Nuclear Repulsion	295.06294724	Eh
Electronic Energy	-752.29231714	Eh
One Electron Energy	-1229.31367997	Eh
Two Electron Energy	477.02136283	Eh
Potential Energy	-911.69808067	Eh
Kinetic Energy	454.46871077	Eh
Virial Ratio	2.00607448

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.43430	-0.19421	1.24009
y	1.12634	0.01662	1.14296
z	-1.14290	0.20887	-0.93403
μ [Debye]			4.90018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2293699	Eh
Dispersion correction	-0.00618614	Eh
Final Single Point Energy	-457.18729242	Eh
CPCM Dielectric	-0.12804915	Eh
Nuclear Repulsion	295.06294724	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF5_orca
O	0.759806	-0.091278	-1.431661
H	0.895307	0.105242	1.677504
H	1.173527	-0.078450	-2.297473
H	-0.273173	1.001284	-1.202601
H	0.083973	-1.389932	-1.018176
H	1.660292	0.345602	-0.309549
O	-2.175456	-0.364265	0.545725
H	-1.867200	0.418043	0.044203
O	0.187760	-0.164010	2.297139
H	-0.612720	-0.200730	1.752729
H	-1.682220	-1.096704	0.125183
H	2.016229	1.594060	0.569459
O	-0.416895	-2.194692	-0.640807
H	0.044395	-2.390863	0.180261
O	-0.974971	1.685482	-0.914744
H	-0.558020	2.146457	-0.180510
O	2.168824	0.645187	0.526879

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	0.959667
H2	O9	0.978298
H4	O15	1.021523
H5	O13	1.020252
H6	O17	1.023703
O7	H8	0.979057
O7	H11	0.978061
O9	H10	0.968761
H12	O17	0.962007
O13	H14	0.961990
O15	H16	0.962001

Solvation input


CPCM Dielectric	-0.12804730Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.22936127	Eh
Nuclear Repulsion	295.06294724	Eh
Electronic Energy	-752.29230852	Eh
One Electron Energy	-1229.31309850	Eh
Two Electron Energy	477.02078998	Eh
Potential Energy	-911.69740824	Eh
Kinetic Energy	454.46804696	Eh
Virial Ratio	2.00607593

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.43430	-0.19456	1.23973
y	1.12634	0.01644	1.14277
z	-1.14290	0.20880	-0.93410
μ [Debye]			4.89942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22936127	Eh
Dispersion correction	-0.00618614	Eh
Final Single Point Energy	-457.1872838	Eh
CPCM Dielectric	-0.1280473	Eh
Nuclear Repulsion	295.06294724	Eh

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