/7H2O/7H2O-solo/water CONF107

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF107_orca
O	-1.503948	2.258689	-0.396646
H	-0.619893	2.095361	0.024512
H	-2.033225	2.681337	0.289087
H	1.748165	0.827353	-2.101885
O	-0.785960	-1.812886	0.302093
H	-1.457267	-1.219172	-0.130330
O	-2.542196	-0.172656	-0.796745
H	-2.501070	-0.311530	-1.749067
H	-1.247978	-2.627776	0.522930
H	-2.173460	0.735834	-0.651814
O	2.256110	0.577806	-1.323416
H	2.041752	-0.373127	-1.183857
O	1.648538	-2.038559	-0.888414
H	2.225334	-2.265546	-0.147753
H	0.746824	-1.997578	-0.499539
O	0.224580	-0.342736	2.368095
H	-0.160038	-0.916300	1.671152
H	-0.533209	-0.031344	2.875426
O	0.867193	1.781557	0.714854
H	1.388318	1.365549	-0.006764
H	0.671613	1.048345	1.334875

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	0.992776
O1	H3	0.963844
H4	O11	0.962443
O5	H6	0.995057
O5	H9	0.962432
O7	H8	0.963273
O7	H10	0.991123
O11	H12	0.984733
O13	H15	0.982849
O13	H14	0.965813
O16	H17	0.981140
O16	H18	0.963636
O19	H21	0.979937
O19	H20	0.982531

Solvation input


CPCM Dielectric	-0.06568955Eh
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	-534.00683979	Eh
Nuclear Repulsion	382.57670204	Eh
Electronic Energy	-916.58354183	Eh
One Electron Energy	-1498.22500508	Eh
Two Electron Energy	581.64146325	Eh
Potential Energy	-1064.68085891	Eh
Kinetic Energy	530.67401912	Eh
Virial Ratio	2.00628035

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.85847	-0.18454	-2.04300
y	-1.24107	-0.33256	-1.57363
z	0.23916	-0.04182	0.19734
μ [Debye]			6.57393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00683979	Eh
Dispersion correction	-0.00692652	Eh
Final Single Point Energy	-533.95813527	Eh
CPCM Dielectric	-0.06568955	Eh
Nuclear Repulsion	382.57670204	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF107_orca
O	-1.504842	2.257515	-0.398458
H	-0.620014	2.095509	0.020756
H	-2.032014	2.675590	0.289334
H	1.747611	0.827467	-2.102239
O	-0.785051	-1.808059	0.304743
H	-1.457512	-1.216965	-0.129230
O	-2.541731	-0.173608	-0.799601
H	-2.497618	-0.310727	-1.750950
H	-1.245816	-2.623785	0.525550
H	-2.173779	0.734407	-0.655250
O	2.255331	0.579091	-1.323764
H	2.043339	-0.372116	-1.185265
O	1.645599	-2.035833	-0.891509
H	2.221916	-2.271193	-0.157187
H	0.748333	-1.994649	-0.496106
O	0.225224	-0.343011	2.373705
H	-0.158524	-0.917585	1.677697
H	-0.534298	-0.027832	2.872972
O	0.865993	1.778983	0.717425
H	1.386276	1.363073	-0.004206
H	0.671756	1.046351	1.338376

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	0.992425
O1	H3	0.962162
H4	O11	0.962026
O5	H6	0.994951
O5	H9	0.962533
O7	H8	0.962192
O7	H10	0.990312
O11	H12	0.984336
O13	H15	0.981390
O13	H14	0.962686
O16	H17	0.980727
O16	H18	0.962018
O19	H21	0.979825
O19	H20	0.982052

Solvation input


CPCM Dielectric	-0.06562802Eh
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	-534.00684912	Eh
Nuclear Repulsion	382.66834124	Eh
Electronic Energy	-916.67519035	Eh
One Electron Energy	-1498.39378495	Eh
Two Electron Energy	581.71859459	Eh
Potential Energy	-1064.70792055	Eh
Kinetic Energy	530.70107143	Eh
Virial Ratio	2.00622908

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84900	-0.18546	-2.03446
y	-1.25072	-0.33177	-1.58249
z	0.23237	-0.04235	0.19003
μ [Debye]			6.56916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00684912	Eh
Dispersion correction	-0.00692801	Eh
Final Single Point Energy	-533.95817631	Eh
CPCM Dielectric	-0.06562802	Eh
Nuclear Repulsion	382.66834124	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF107_orca
O	-1.502674	2.255690	-0.403003
H	-0.623726	2.088872	0.025162
H	-2.033745	2.670924	0.282492
H	1.748593	0.830995	-2.102243
O	-0.782740	-1.801437	0.309927
H	-1.455441	-1.212868	-0.127287
O	-2.540838	-0.175930	-0.804598
H	-2.492926	-0.311108	-1.755633
H	-1.243223	-2.617337	0.530752
H	-2.173646	0.731814	-0.660597
O	2.255860	0.578632	-1.324973
H	2.039268	-0.371628	-1.189067
O	1.642849	-2.036705	-0.899007
H	2.215409	-2.273468	-0.164224
H	0.747326	-1.988714	-0.502425
O	0.227358	-0.343089	2.383112
H	-0.158483	-0.914992	1.686404
H	-0.533165	-0.024931	2.877678
O	0.866283	1.775223	0.721715
H	1.384859	1.359671	-0.000735
H	0.672975	1.043011	1.343347

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	0.991818
O1	H3	0.961436
H4	O11	0.961850
O5	H6	0.995036
O5	H9	0.962549
O7	H8	0.961788
O7	H10	0.989730
O11	H12	0.984061
O13	H15	0.980582
O13	H14	0.961139
O16	H17	0.980484
O16	H18	0.961361
O19	H21	0.979760
O19	H20	0.981600

Solvation input


CPCM Dielectric	-0.06584920Eh
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	-534.00682138	Eh
Nuclear Repulsion	382.63379642	Eh
Electronic Energy	-916.64061780	Eh
One Electron Energy	-1498.29559826	Eh
Two Electron Energy	581.65498047	Eh
Potential Energy	-1064.71575940	Eh
Kinetic Energy	530.70893802	Eh
Virial Ratio	2.00621411

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86292	-0.18703	-2.04995
y	-1.24399	-0.33056	-1.57455
z	0.23079	-0.04274	0.18805
μ [Debye]			6.58756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00682138	Eh
Dispersion correction	-0.00692876	Eh
Final Single Point Energy	-533.95818876	Eh
CPCM Dielectric	-0.0658492	Eh
Nuclear Repulsion	382.63379642	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF107_orca
O	-1.502674	2.255690	-0.403003
H	-0.623726	2.088872	0.025162
H	-2.033745	2.670924	0.282492
H	1.748593	0.830995	-2.102243
O	-0.782740	-1.801437	0.309927
H	-1.455441	-1.212868	-0.127287
O	-2.540838	-0.175930	-0.804598
H	-2.492926	-0.311108	-1.755633
H	-1.243223	-2.617337	0.530752
H	-2.173646	0.731814	-0.660597
O	2.255860	0.578632	-1.324973
H	2.039268	-0.371628	-1.189067
O	1.642849	-2.036705	-0.899007
H	2.215409	-2.273468	-0.164224
H	0.747326	-1.988714	-0.502425
O	0.227358	-0.343089	2.383112
H	-0.158483	-0.914992	1.686404
H	-0.533165	-0.024931	2.877678
O	0.866283	1.775223	0.721715
H	1.384859	1.359671	-0.000735
H	0.672975	1.043011	1.343347

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	0.991818
O1	H3	0.961436
H4	O11	0.961850
O5	H6	0.995036
O5	H9	0.962549
O7	H8	0.961788
O7	H10	0.989730
O11	H12	0.984061
O13	H15	0.980582
O13	H14	0.961139
O16	H17	0.980484
O16	H18	0.961361
O19	H21	0.979760
O19	H20	0.981600

Solvation input


CPCM Dielectric	-0.06585041Eh
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	-534.00681316	Eh
Nuclear Repulsion	382.63379642	Eh
Electronic Energy	-916.64060957	Eh
One Electron Energy	-1498.29521177	Eh
Two Electron Energy	581.65460220	Eh
Potential Energy	-1064.71518150	Eh
Kinetic Energy	530.70836834	Eh
Virial Ratio	2.00621517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86292	-0.18719	-2.05012
y	-1.24399	-0.33048	-1.57447
z	0.23079	-0.04259	0.18821
μ [Debye]			6.58780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00681316	Eh
Dispersion correction	-0.00692876	Eh
Final Single Point Energy	-533.95818054	Eh
CPCM Dielectric	-0.06585041	Eh
Nuclear Repulsion	382.63379642	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF107_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495999
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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 )

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