/5H2O/5H2O-solo/water CONF15

Title:	/5H2O/5H2O-solo/water CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495419
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 )
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 CONF15_orca
O	1.610244	1.449444	0.566207
H	2.559278	1.563762	0.629803
H	1.436367	1.091996	-0.334233
H	-1.488967	-0.816294	-0.787531
O	-1.945239	-0.773575	0.845664
H	-1.140560	-0.617923	1.389769
O	1.155127	0.451818	-1.883501
H	0.322240	-0.069583	-1.824473
H	-2.551248	-0.065729	1.069406
H	0.986367	1.130352	-2.539256
O	-1.165610	-0.877881	-1.715517
H	-1.159520	-1.812245	-1.927968
O	0.305783	-0.242557	2.211749
H	0.742171	0.454143	1.675128
H	0.923978	-0.973550	2.258828

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	0.984274
O1	H2	0.958008
H4	O11	0.984637
O5	H6	0.983761
O5	H9	0.958308
O7	H8	0.984400
O7	H10	0.958594
O11	H12	0.958232
O13	H14	0.981727
O13	H15	0.958505

Solvation input


CPCM Dielectric	-0.04259619Eh
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	-381.42470223	Eh
Nuclear Repulsion	207.22955138	Eh
Electronic Energy	-588.65425361	Eh
One Electron Energy	-938.63136622	Eh
Two Electron Energy	349.97711261	Eh
Potential Energy	-760.55170538	Eh
Kinetic Energy	379.12700316	Eh
Virial Ratio	2.00606050

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59056	0.00309	0.59364
y	-0.10785	-0.02242	-0.13027
z	-0.36602	0.00372	-0.36229
μ [Debye]			1.79847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42470223	Eh
Dispersion correction	-0.00399981	Eh
Final Single Point Energy	-381.39306316	Eh
CPCM Dielectric	-0.04259619	Eh
Nuclear Repulsion	207.22955138	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF15_orca
O	1.584175	1.489191	0.549639
H	2.540737	1.541836	0.654539
H	1.439699	1.113497	-0.350324
H	-1.483433	-0.824793	-0.775771
O	-1.945609	-0.791399	0.861863
H	-1.126892	-0.601043	1.378054
O	1.156442	0.428611	-1.887814
H	0.310066	-0.074537	-1.836063
H	-2.540627	-0.059959	1.052569
H	0.990390	1.133115	-2.521256
O	-1.191523	-0.865557	-1.717247
H	-1.136380	-1.803698	-1.924449
O	0.312896	-0.222467	2.226219
H	0.792702	0.422993	1.657108
H	0.887878	-0.993570	2.267098

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	0.985877
O1	H2	0.963736
H4	O11	0.986534
O5	H9	0.961987
O5	H6	0.986401
O7	H10	0.961846
O7	H8	0.985996
O11	H12	0.962332
O13	H14	0.985251
O13	H15	0.962744

Solvation input


CPCM Dielectric	-0.04450630Eh
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	-381.42611143	Eh
Nuclear Repulsion	206.69413293	Eh
Electronic Energy	-588.12024436	Eh
One Electron Energy	-937.50966940	Eh
Two Electron Energy	349.38942504	Eh
Potential Energy	-760.49910303	Eh
Kinetic Energy	379.07299160	Eh
Virial Ratio	2.00620756

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70033	0.00113	0.70146
y	-0.18555	-0.01732	-0.20287
z	-0.38606	0.00337	-0.38269
μ [Debye]			2.09548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42611143	Eh
Dispersion correction	-0.00399968	Eh
Final Single Point Energy	-381.39451708	Eh
CPCM Dielectric	-0.0445063	Eh
Nuclear Repulsion	206.69413293	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF15_orca
O	1.556674	1.524087	0.537397
H	2.518336	1.493731	0.676440
H	1.426725	1.119822	-0.354504
H	-1.484979	-0.835419	-0.765798
O	-1.935867	-0.811925	0.881637
H	-1.113382	-0.586967	1.381377
O	1.160428	0.403331	-1.889570
H	0.295878	-0.072213	-1.834624
H	-2.518113	-0.054042	1.023792
H	0.996206	1.134854	-2.496020
O	-1.217454	-0.849905	-1.717605
H	-1.102915	-1.788140	-1.920952
O	0.326804	-0.195558	2.236854
H	0.817629	0.409477	1.626698
H	0.864536	-0.998916	2.249016

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	0.987828
O1	H2	0.972136
H4	O11	0.988795
O5	H9	0.966232
O5	H6	0.988346
O7	H10	0.964301
O7	H8	0.988235
O11	H12	0.966827
O13	H14	0.989579
O13	H15	0.966792

Solvation input


CPCM Dielectric	-0.04677840Eh
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	-381.42650149	Eh
Nuclear Repulsion	206.44972051	Eh
Electronic Energy	-587.87622201	Eh
One Electron Energy	-936.93180300	Eh
Two Electron Energy	349.05558099	Eh
Potential Energy	-760.44519350	Eh
Kinetic Energy	379.01869200	Eh
Virial Ratio	2.00635275

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.76473	-0.00096	0.76377
y	-0.26458	-0.00948	-0.27407
z	-0.42617	0.00048	-0.42569
μ [Debye]			2.32915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42650149	Eh
Dispersion correction	-0.00401978	Eh
Final Single Point Energy	-381.39479882	Eh
CPCM Dielectric	-0.0467784	Eh
Nuclear Repulsion	206.44972051	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF15_orca
O	1.557163	1.507077	0.541856
H	2.510140	1.511084	0.669658
H	1.426318	1.116262	-0.354423
H	-1.486721	-0.830586	-0.767693
O	-1.933930	-0.808878	0.879184
H	-1.113479	-0.591511	1.382074
O	1.161750	0.399532	-1.888023
H	0.296795	-0.074173	-1.834074
H	-2.513992	-0.052980	1.024123
H	0.999734	1.130923	-2.493402
O	-1.215660	-0.848294	-1.717009
H	-1.107399	-1.783952	-1.920425
O	0.327051	-0.200554	2.232875
H	0.812562	0.414350	1.634501
H	0.870227	-0.996055	2.244954

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	0.986495
O1	H2	0.961517
H4	O11	0.987415
O5	H9	0.963774
O5	H6	0.986553
O7	H10	0.963154
O7	H8	0.987651
O11	H12	0.963615
O13	H14	0.985839
O13	H15	0.963332

Solvation input


CPCM Dielectric	-0.04607440Eh
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	-381.42667643	Eh
Nuclear Repulsion	206.83814907	Eh
Electronic Energy	-588.26482550	Eh
One Electron Energy	-937.69381404	Eh
Two Electron Energy	349.42898854	Eh
Potential Energy	-760.50014613	Eh
Kinetic Energy	379.07346970	Eh
Virial Ratio	2.00620779

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75032	0.00404	0.75436
y	-0.21175	-0.01005	-0.22180
z	-0.42656	-0.00171	-0.42827
μ [Debye]			2.27582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42667643	Eh
Dispersion correction	-0.00402506	Eh
Final Single Point Energy	-381.39499466	Eh
CPCM Dielectric	-0.0460744	Eh
Nuclear Repulsion	206.83814907	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF15_orca
O	1.550087	1.511471	0.540145
H	2.503390	1.491097	0.675845
H	1.417884	1.113784	-0.352634
H	-1.487090	-0.828578	-0.767107
O	-1.929025	-0.811029	0.881356
H	-1.109579	-0.594904	1.384545
O	1.161434	0.394728	-1.885378
H	0.294103	-0.073936	-1.832449
H	-2.505429	-0.053210	1.019856
H	1.003633	1.127850	-2.487930
O	-1.218345	-0.844887	-1.716387
H	-1.101921	-1.778126	-1.919151
O	0.331146	-0.196039	2.230311
H	0.806332	0.423831	1.631015
H	0.873920	-0.989811	2.232125

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	0.986249
O1	H2	0.963128
H4	O11	0.986723
O5	H9	0.962140
O5	H6	0.985597
O7	H10	0.961997
O7	H8	0.987274
O11	H12	0.962083
O13	H14	0.984478
O13	H15	0.961603

Solvation input


CPCM Dielectric	-0.04622785Eh
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	-381.42679685	Eh
Nuclear Repulsion	207.07537055	Eh
Electronic Energy	-588.50216740	Eh
One Electron Energy	-938.12880414	Eh
Two Electron Energy	349.62663674	Eh
Potential Energy	-760.51154282	Eh
Kinetic Energy	379.08474598	Eh
Virial Ratio	2.00617817

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75299	0.00457	0.75756
y	-0.22515	-0.00948	-0.23463
z	-0.42948	-0.00465	-0.43413
μ [Debye]			2.29807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42679685	Eh
Dispersion correction	-0.00403715	Eh
Final Single Point Energy	-381.39507287	Eh
CPCM Dielectric	-0.04622785	Eh
Nuclear Repulsion	207.07537055	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF15_orca
O	1.540636	1.514633	0.536933
H	2.490709	1.469591	0.683764
H	1.408627	1.109102	-0.352348
H	-1.486802	-0.828927	-0.763484
O	-1.921564	-0.817293	0.889280
H	-1.102650	-0.593706	1.390393
O	1.159308	0.385406	-1.881551
H	0.285630	-0.071643	-1.828969
H	-2.491562	-0.050228	1.004900
H	1.009926	1.124748	-2.477806
O	-1.227343	-0.838715	-1.715588
H	-1.086445	-1.769140	-1.917721
O	0.338824	-0.187658	2.232867
H	0.800325	0.434193	1.622923
H	0.872898	-0.988127	2.210544

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	0.986257
O1	H2	0.962407
H4	O11	0.986872
O5	H9	0.962629
O5	H6	0.985761
O7	H10	0.961489
O7	H8	0.987407
O11	H12	0.962497
O13	H14	0.985755
O13	H15	0.962540

Solvation input


CPCM Dielectric	-0.04678944Eh
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	-381.42696029	Eh
Nuclear Repulsion	207.28752090	Eh
Electronic Energy	-588.71448119	Eh
One Electron Energy	-938.50614834	Eh
Two Electron Energy	349.79166715	Eh
Potential Energy	-760.51518797	Eh
Kinetic Energy	379.08822768	Eh
Virial Ratio	2.00616936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.76655	0.00713	0.77368
y	-0.23047	-0.00599	-0.23646
z	-0.45920	-0.01167	-0.47088
μ [Debye]			2.37929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42696029	Eh
Dispersion correction	-0.00405455	Eh
Final Single Point Energy	-381.39514183	Eh
CPCM Dielectric	-0.04678944	Eh
Nuclear Repulsion	207.2875209	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF15_orca
O	1.538168	1.517400	0.535087
H	2.487150	1.458833	0.689247
H	1.405692	1.107813	-0.352735
H	-1.486544	-0.830114	-0.762647
O	-1.919961	-0.816749	0.890579
H	-1.101067	-0.592514	1.391958
O	1.156537	0.384579	-1.879124
H	0.282035	-0.070616	-1.828057
H	-2.489427	-0.049887	1.001866
H	1.012312	1.123483	-2.477074
O	-1.228953	-0.838734	-1.715107
H	-1.081371	-1.767371	-1.918453
O	0.341173	-0.187519	2.230868
H	0.799358	0.440371	1.622965
H	0.875393	-0.986747	2.204743

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	0.986681
O1	H2	0.963204
H4	O11	0.986716
O5	H9	0.961641
O5	H6	0.986027
O7	H10	0.961418
O7	H8	0.987200
O11	H12	0.962027
O13	H14	0.986775
O13	H15	0.961685

Solvation input


CPCM Dielectric	-0.04681922Eh
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	-381.42700676	Eh
Nuclear Repulsion	207.38427660	Eh
Electronic Energy	-588.81128336	Eh
One Electron Energy	-938.69098690	Eh
Two Electron Energy	349.87970354	Eh
Potential Energy	-760.51446905	Eh
Kinetic Energy	379.08746229	Eh
Virial Ratio	2.00617152

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.77377	0.00789	0.78166
y	-0.23698	-0.00576	-0.24274
z	-0.46012	-0.01422	-0.47435
μ [Debye]			2.40454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42700676	Eh
Dispersion correction	-0.00405909	Eh
Final Single Point Energy	-381.39515837	Eh
CPCM Dielectric	-0.04681922	Eh
Nuclear Repulsion	207.3842766	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF15_orca
O	1.538168	1.517400	0.535087
H	2.487150	1.458833	0.689247
H	1.405692	1.107813	-0.352735
H	-1.486544	-0.830114	-0.762647
O	-1.919961	-0.816749	0.890579
H	-1.101067	-0.592514	1.391958
O	1.156537	0.384579	-1.879124
H	0.282035	-0.070616	-1.828057
H	-2.489427	-0.049887	1.001866
H	1.012312	1.123483	-2.477074
O	-1.228953	-0.838734	-1.715107
H	-1.081371	-1.767371	-1.918453
O	0.341173	-0.187519	2.230868
H	0.799358	0.440371	1.622965
H	0.875393	-0.986747	2.204743

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	0.986681
O1	H2	0.963204
H4	O11	0.986716
O5	H9	0.961641
O5	H6	0.986027
O7	H10	0.961418
O7	H8	0.987200
O11	H12	0.962027
O13	H14	0.986775
O13	H15	0.961685

Solvation input


CPCM Dielectric	-0.04681990Eh
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	-381.42701079	Eh
Nuclear Repulsion	207.38427660	Eh
Electronic Energy	-588.81128739	Eh
One Electron Energy	-938.69143788	Eh
Two Electron Energy	349.88015048	Eh
Potential Energy	-760.51474238	Eh
Kinetic Energy	379.08773159	Eh
Virial Ratio	2.00617081

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.77377	0.00775	0.78152
y	-0.23698	-0.00573	-0.24271
z	-0.46012	-0.01439	-0.47452
μ [Debye]			2.40445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42701079	Eh
Dispersion correction	-0.00405909	Eh
Final Single Point Energy	-381.3951624	Eh
CPCM Dielectric	-0.0468199	Eh
Nuclear Repulsion	207.3842766	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances