/5H2O/5H2O-solo/water CONF14_orca

Title:	/5H2O/5H2O-solo/water CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495417
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF14_orca
O	1.481343	-0.831647	1.508754
H	0.623018	-1.240789	1.238197
H	1.260512	-0.276152	2.262544
H	-1.325420	-2.149132	1.532246
O	-2.227168	0.101351	-0.385599
H	-1.539379	0.693304	-0.774301
O	2.039098	0.898891	-0.476630
H	2.416794	0.357532	-1.177606
H	-2.663508	-0.297132	-1.145656
H	1.845885	0.263407	0.253584
O	-0.847667	-1.925221	0.729432
H	-1.363186	-1.186674	0.324935
O	-0.341056	1.701590	-1.451443
H	-0.491466	2.568728	-1.061292
H	0.529533	1.410086	-1.089842

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	H3	0.962050
O1	H2	0.988595
H4	O11	0.960674
O5	H9	0.962740
O5	H6	0.987194
O7	H10	0.987109
O7	H8	0.962856
O11	H12	0.987334
O13	H15	0.986740
O13	H14	0.962689

Solvation input


CPCM Dielectric	-0.04686684Eh
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	-381.42700368	Eh
Nuclear Repulsion	207.11910638	Eh
Electronic Energy	-588.54611006	Eh
One Electron Energy	-938.17101086	Eh
Two Electron Energy	349.62490080	Eh
Potential Energy	-760.50705799	Eh
Kinetic Energy	379.08005431	Eh
Virial Ratio	2.00619117

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76271	-0.01852	-0.78122
y	0.21080	0.00302	0.21381
z	0.42765	0.00819	0.43584
μ [Debye]			2.33788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42700368	Eh
Dispersion correction	-0.00404638	Eh
Final Single Point Energy	-381.39510923	Eh
CPCM Dielectric	-0.04686684	Eh
Nuclear Repulsion	207.11910638	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF14_orca
O	1.479489	-0.832114	1.507559
H	0.622303	-1.240431	1.235470
H	1.257276	-0.277987	2.261907
H	-1.322673	-2.146251	1.535891
O	-2.226261	0.100035	-0.384931
H	-1.539783	0.692511	-0.774826
O	2.038823	0.899512	-0.476245
H	2.419202	0.359441	-1.175847
H	-2.665195	-0.295261	-1.144314
H	1.845653	0.263113	0.253047
O	-0.848369	-1.928238	0.728025
H	-1.362169	-1.187333	0.326207
O	-0.341404	1.700886	-1.450577
H	-0.490420	2.568709	-1.063051
H	0.530859	1.411550	-1.090993

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	H3	0.962017
O1	H2	0.987686
H4	O11	0.961843
O5	H9	0.962073
O5	H6	0.987065
O7	H10	0.987008
O7	H8	0.962189
O11	H12	0.987111
O13	H15	0.986843
O13	H14	0.962029

Solvation input


CPCM Dielectric	-0.04686644Eh
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	-381.42704308	Eh
Nuclear Repulsion	207.14729511	Eh
Electronic Energy	-588.57433819	Eh
One Electron Energy	-938.22657676	Eh
Two Electron Energy	349.65223857	Eh
Potential Energy	-760.51274588	Eh
Kinetic Energy	379.08570280	Eh
Virial Ratio	2.00617628

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75703	-0.01714	-0.77418
y	0.22299	0.00323	0.22622
z	0.42935	0.00828	0.43763
μ [Debye]			2.33243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42704308	Eh
Dispersion correction	-0.00404704	Eh
Final Single Point Energy	-381.39514981	Eh
CPCM Dielectric	-0.04686644	Eh
Nuclear Repulsion	207.14729511	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF14_orca
O	1.478171	-0.831232	1.505894
H	0.623458	-1.242154	1.232292
H	1.252349	-0.278634	2.260257
H	-1.321808	-2.142452	1.539297
O	-2.225601	0.100458	-0.382699
H	-1.538463	0.691975	-0.772839
O	2.039594	0.901767	-0.476302
H	2.421301	0.361368	-1.174533
H	-2.666022	-0.292415	-1.142141
H	1.845921	0.265650	0.253037
O	-0.848959	-1.931122	0.728128
H	-1.363528	-1.192453	0.323383
O	-0.340789	1.700091	-1.451734
H	-0.488651	2.567930	-1.064468
H	0.530358	1.409365	-1.090253

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	H3	0.961989
O1	H2	0.987041
H4	O11	0.962415
O5	H9	0.961807
O5	H6	0.987046
O7	H10	0.986960
O7	H8	0.961903
O11	H12	0.987032
O13	H15	0.986959
O13	H14	0.961760

Solvation input


CPCM Dielectric	-0.04689347Eh
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	-381.42703698	Eh
Nuclear Repulsion	207.14253128	Eh
Electronic Energy	-588.56956827	Eh
One Electron Energy	-938.21067390	Eh
Two Electron Energy	349.64110563	Eh
Potential Energy	-760.51317105	Eh
Kinetic Energy	379.08613407	Eh
Virial Ratio	2.00617512

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75738	-0.01603	-0.77340
y	0.22329	0.00305	0.22633
z	0.43071	0.00875	0.43946
μ [Debye]			2.33306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42703698	Eh
Dispersion correction	-0.00404775	Eh
Final Single Point Energy	-381.39514821	Eh
CPCM Dielectric	-0.04689347	Eh
Nuclear Repulsion	207.14253128	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF14_orca
O	1.477653	-0.831744	1.505587
H	0.621720	-1.240780	1.232766
H	1.253470	-0.278157	2.259726
H	-1.322053	-2.146409	1.537391
O	-2.226332	0.101244	-0.382279
H	-1.538597	0.692146	-0.772333
O	2.040280	0.902260	-0.475740
H	2.421735	0.362273	-1.174635
H	-2.665191	-0.293469	-1.141827
H	1.846017	0.265453	0.252836
O	-0.849774	-1.931348	0.727235
H	-1.364001	-1.189855	0.327258
O	-0.340306	1.699117	-1.452010
H	-0.488948	2.567340	-1.065526
H	0.531659	1.410071	-1.091136

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	H3	0.961999
O1	H2	0.987098
H4	O11	0.962108
O5	H9	0.961930
O5	H6	0.987060
O7	H10	0.986957
O7	H8	0.962054
O11	H12	0.987027
O13	H15	0.986965
O13	H14	0.961912

Solvation input


CPCM Dielectric	-0.04693031Eh
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	-381.42701900	Eh
Nuclear Repulsion	207.13254256	Eh
Electronic Energy	-588.55956156	Eh
One Electron Energy	-938.19022119	Eh
Two Electron Energy	349.63065963	Eh
Potential Energy	-760.51244147	Eh
Kinetic Energy	379.08542247	Eh
Virial Ratio	2.00617696

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75514	-0.01545	-0.77060
y	0.22437	0.00301	0.22738
z	0.43194	0.00839	0.44033
μ [Debye]			2.32879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.427019	Eh
Dispersion correction	-0.0040475	Eh
Final Single Point Energy	-381.39513204	Eh
CPCM Dielectric	-0.04693031	Eh
Nuclear Repulsion	207.13254256	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF14_orca
O	1.476732	-0.831434	1.504903
H	0.621241	-1.241443	1.231532
H	1.251481	-0.278367	2.259142
H	-1.322196	-2.145089	1.538850
O	-2.225075	0.100538	-0.380724
H	-1.538765	0.692102	-0.772177
O	2.040827	0.903429	-0.475141
H	2.423911	0.364133	-1.173897
H	-2.667810	-0.291575	-1.139594
H	1.846242	0.266071	0.252840
O	-0.850892	-1.934383	0.727207
H	-1.363223	-1.192080	0.326346
O	-0.339930	1.698072	-1.452049
H	-0.488744	2.566986	-1.066841
H	0.533535	1.411183	-1.093085

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	H3	0.962028
O1	H2	0.987271
H4	O11	0.961919
O5	H9	0.962107
O5	H6	0.987018
O7	H10	0.986937
O7	H8	0.962213
O11	H12	0.987009
O13	H15	0.986966
O13	H14	0.962051

Solvation input


CPCM Dielectric	-0.04690056Eh
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	-381.42703551	Eh
Nuclear Repulsion	207.11988040	Eh
Electronic Energy	-588.54691591	Eh
One Electron Energy	-938.16761238	Eh
Two Electron Energy	349.62069647	Eh
Potential Energy	-760.51197247	Eh
Kinetic Energy	379.08493696	Eh
Virial Ratio	2.00617829

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75549	-0.01496	-0.77045
y	0.23263	0.00335	0.23597
z	0.42843	0.00834	0.43677
μ [Debye]			2.32966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42703551	Eh
Dispersion correction	-0.00404681	Eh
Final Single Point Energy	-381.39515087	Eh
CPCM Dielectric	-0.04690056	Eh
Nuclear Repulsion	207.1198804	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF14_orca
O	1.476732	-0.831434	1.504903
H	0.621241	-1.241443	1.231532
H	1.251481	-0.278367	2.259142
H	-1.322196	-2.145089	1.538850
O	-2.225075	0.100538	-0.380724
H	-1.538765	0.692102	-0.772177
O	2.040827	0.903429	-0.475141
H	2.423911	0.364133	-1.173897
H	-2.667810	-0.291575	-1.139594
H	1.846242	0.266071	0.252840
O	-0.850892	-1.934383	0.727207
H	-1.363223	-1.192080	0.326346
O	-0.339930	1.698072	-1.452049
H	-0.488744	2.566986	-1.066841
H	0.533535	1.411183	-1.093085

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	H3	0.962028
O1	H2	0.987271
H4	O11	0.961919
O5	H9	0.962107
O5	H6	0.987018
O7	H10	0.986937
O7	H8	0.962213
O11	H12	0.987009
O13	H15	0.986966
O13	H14	0.962051

Solvation input


CPCM Dielectric	-0.04690438Eh
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	-381.42703707	Eh
Nuclear Repulsion	207.11988040	Eh
Electronic Energy	-588.54691747	Eh
One Electron Energy	-938.16744128	Eh
Two Electron Energy	349.62052381	Eh
Potential Energy	-760.51198162	Eh
Kinetic Energy	379.08494454	Eh
Virial Ratio	2.00617828

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75549	-0.01484	-0.77034
y	0.23263	0.00305	0.23568
z	0.42843	0.00844	0.43687
μ [Debye]			2.32935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42703707	Eh
Dispersion correction	-0.00404681	Eh
Final Single Point Energy	-381.39515243	Eh
CPCM Dielectric	-0.04690438	Eh
Nuclear Repulsion	207.1198804	Eh

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