/5H2O/5H2O-solo/water CONF22_orca

Title:	/5H2O/5H2O-solo/water CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495429
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
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]

15
/5H2O/5H2O-solo/water CONF22_orca
O	-0.696595	-0.659856	1.964245
H	-0.338085	0.192535	2.235994
H	0.040727	-1.078627	1.459281
H	-2.780192	0.823195	0.158141
O	1.340238	-1.611595	0.440903
H	1.608610	-0.714217	0.121382
O	-0.376052	1.286370	-1.765612
H	-0.262390	0.676381	-2.500133
H	0.878923	-2.002413	-0.307940
H	-1.060771	0.862786	-1.196603
O	-2.218126	0.111834	-0.163662
H	-1.699455	-0.170355	0.623584
O	1.895271	0.888569	-0.359785
H	1.077479	1.083668	-0.878685
H	2.615733	0.914068	-1.007181

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	0.963819
O1	H3	0.986915
H4	O11	0.962034
O5	H6	0.989649
O5	H9	0.962453
O7	H8	0.961523
O7	H10	0.985918
O11	H12	0.984076
O13	H14	0.987980
O13	H15	0.968936

Solvation input


CPCM Dielectric	-0.05254877Eh
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	-381.42646324	Eh
Nuclear Repulsion	210.87335709	Eh
Electronic Energy	-592.29982033	Eh
One Electron Energy	-945.33147398	Eh
Two Electron Energy	353.03165365	Eh
Potential Energy	-760.48261088	Eh
Kinetic Energy	379.05614764	Eh
Virial Ratio	2.00625320

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15907	-0.01044	0.14863
y	0.46311	0.02664	0.48974
z	-1.26880	-0.03617	-1.30496
μ [Debye]			3.56293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42646324	Eh
Dispersion correction	-0.00432816	Eh
Final Single Point Energy	-381.3946331	Eh
CPCM Dielectric	-0.05254877	Eh
Nuclear Repulsion	210.87335709	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF22_orca
O	-0.697648	-0.659759	1.953396
H	-0.348218	0.188261	2.246722
H	0.051953	-1.065711	1.458602
H	-2.777893	0.827484	0.162153
O	1.344938	-1.609817	0.440824
H	1.609096	-0.713697	0.119003
O	-0.375018	1.285005	-1.762389
H	-0.269240	0.679414	-2.502449
H	0.884049	-2.004545	-0.306102
H	-1.062307	0.863894	-1.194704
O	-2.221361	0.114549	-0.165671
H	-1.702473	-0.176429	0.618426
O	1.897393	0.895660	-0.357669
H	1.081024	1.076382	-0.881973
H	2.611025	0.901656	-1.004235

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	0.962953
O1	H3	0.985657
H4	O11	0.962015
O5	H6	0.988119
O5	H9	0.962355
O7	H8	0.962091
O7	H10	0.985884
O11	H12	0.984236
O13	H14	0.986921
O13	H15	0.962992

Solvation input


CPCM Dielectric	-0.05255917Eh
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	-381.42657263	Eh
Nuclear Repulsion	210.96546771	Eh
Electronic Energy	-592.39204035	Eh
One Electron Energy	-945.50633073	Eh
Two Electron Energy	353.11429038	Eh
Potential Energy	-760.49956044	Eh
Kinetic Energy	379.07298781	Eh
Virial Ratio	2.00620879

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15017	-0.01048	0.13968
y	0.43735	0.02210	0.45944
z	-1.24982	-0.03185	-1.28168
μ [Debye]			3.47892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42657263	Eh
Dispersion correction	-0.00432803	Eh
Final Single Point Energy	-381.39475697	Eh
CPCM Dielectric	-0.05255917	Eh
Nuclear Repulsion	210.96546771	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF22_orca
O	-0.700373	-0.660662	1.947141
H	-0.350602	0.183520	2.249393
H	0.048008	-1.063109	1.448829
H	-2.777524	0.831940	0.162414
O	1.351229	-1.608488	0.444629
H	1.615511	-0.713163	0.124096
O	-0.375058	1.282650	-1.759586
H	-0.275303	0.681914	-2.504683
H	0.893868	-2.004640	-0.303708
H	-1.063879	0.861911	-1.193195
O	-2.224561	0.116185	-0.165270
H	-1.702513	-0.172499	0.617921
O	1.900340	0.900044	-0.357065
H	1.080645	1.076661	-0.876608
H	2.605535	0.890087	-1.010361

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	0.962465
O1	H3	0.985065
H4	O11	0.962003
O5	H6	0.987012
O5	H9	0.962353
O7	H8	0.962291
O7	H10	0.986050
O11	H12	0.984510
O13	H14	0.986417
O13	H15	0.961351

Solvation input


CPCM Dielectric	-0.05267747Eh
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	-381.42660086	Eh
Nuclear Repulsion	210.96875207	Eh
Electronic Energy	-592.39535293	Eh
One Electron Energy	-945.50869289	Eh
Two Electron Energy	353.11333997	Eh
Potential Energy	-760.51187135	Eh
Kinetic Energy	379.08527049	Eh
Virial Ratio	2.00617626

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14200	-0.00963	0.13237
y	0.42714	0.01845	0.44559
z	-1.25320	-0.02890	-1.28211
μ [Debye]			3.46642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42660086	Eh
Dispersion correction	-0.00432799	Eh
Final Single Point Energy	-381.39478653	Eh
CPCM Dielectric	-0.05267747	Eh
Nuclear Repulsion	210.96875207	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF22_orca
O	-0.703093	-0.661455	1.938893
H	-0.356971	0.181890	2.247467
H	0.050974	-1.063863	1.448824
H	-2.777702	0.837492	0.166218
O	1.357925	-1.609337	0.447536
H	1.621020	-0.714083	0.127469
O	-0.377357	1.282667	-1.758235
H	-0.280087	0.681963	-2.503330
H	0.902607	-2.006738	-0.301316
H	-1.066373	0.863557	-1.190669
O	-2.228236	0.120971	-0.165753
H	-1.705694	-0.173601	0.615604
O	1.900419	0.902507	-0.357774
H	1.081865	1.076681	-0.879704
H	2.606028	0.883703	-1.011276

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	0.962418
O1	H3	0.985250
H4	O11	0.962039
O5	H6	0.986479
O5	H9	0.962300
O7	H8	0.962015
O7	H10	0.986168
O11	H12	0.985059
O13	H14	0.986295
O13	H15	0.961926

Solvation input


CPCM Dielectric	-0.05262094Eh
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	-381.42661992	Eh
Nuclear Repulsion	210.92917957	Eh
Electronic Energy	-592.35579950	Eh
One Electron Energy	-945.43329332	Eh
Two Electron Energy	353.07749382	Eh
Potential Energy	-760.50868832	Eh
Kinetic Energy	379.08206840	Eh
Virial Ratio	2.00618481

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14679	-0.00951	0.13728
y	0.41310	0.01529	0.42838
z	-1.24025	-0.02406	-1.26431
μ [Debye]			3.41098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42661992	Eh
Dispersion correction	-0.00432449	Eh
Final Single Point Energy	-381.39480237	Eh
CPCM Dielectric	-0.05262094	Eh
Nuclear Repulsion	210.92917957	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF22_orca
O	-0.703093	-0.661455	1.938893
H	-0.356971	0.181890	2.247467
H	0.050974	-1.063863	1.448824
H	-2.777702	0.837492	0.166218
O	1.357925	-1.609337	0.447536
H	1.621020	-0.714083	0.127469
O	-0.377357	1.282667	-1.758235
H	-0.280087	0.681963	-2.503330
H	0.902607	-2.006738	-0.301316
H	-1.066373	0.863557	-1.190669
O	-2.228236	0.120971	-0.165753
H	-1.705694	-0.173601	0.615604
O	1.900419	0.902507	-0.357774
H	1.081865	1.076681	-0.879704
H	2.606028	0.883703	-1.011276

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	0.962418
O1	H3	0.985250
H4	O11	0.962039
O5	H6	0.986479
O5	H9	0.962300
O7	H8	0.962015
O7	H10	0.986168
O11	H12	0.985059
O13	H14	0.986295
O13	H15	0.961926

Solvation input


CPCM Dielectric	-0.05262117Eh
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	-381.42663048	Eh
Nuclear Repulsion	210.92917957	Eh
Electronic Energy	-592.35581005	Eh
One Electron Energy	-945.43390131	Eh
Two Electron Energy	353.07809126	Eh
Potential Energy	-760.50935585	Eh
Kinetic Energy	379.08272537	Eh
Virial Ratio	2.00618310

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14679	-0.00951	0.13728
y	0.41310	0.01533	0.42843
z	-1.24025	-0.02393	-1.26418
μ [Debye]			3.41069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42663048	Eh
Dispersion correction	-0.00432449	Eh
Final Single Point Energy	-381.39481293	Eh
CPCM Dielectric	-0.05262117	Eh
Nuclear Repulsion	210.92917957	Eh

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