/7H2O/7H2O-solo/water CONF168

Title:	/7H2O/7H2O-solo/water CONF168_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496053
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 )
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]

21
/7H2O/7H2O-solo/water CONF168_orca
O	-1.662604	1.157135	0.140997
H	-0.844640	1.697923	0.106185
H	-1.658531	0.634144	-0.688778
H	2.230955	0.238143	1.062777
O	-0.856134	-0.673891	1.934662
H	-0.428601	-0.177427	2.638869
O	-1.661194	-0.385176	-2.177000
H	-1.243163	-1.242803	-1.958476
H	-1.227060	0.013848	1.329708
H	-2.582634	-0.599410	-2.353242
O	2.589520	1.088770	1.368635
H	3.373076	1.225325	0.824831
O	-0.394227	-2.790900	-1.561439
H	0.211862	-2.404374	-0.908145
H	0.157134	-2.938726	-2.334403
O	1.181179	-1.132624	0.218121
H	0.457682	-1.036355	0.883773
H	0.956071	-0.483164	-0.456272
O	0.665197	2.652418	0.126764
H	1.347418	2.126100	0.594473
H	0.519439	3.417049	0.687459

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	0.981187
O1	H3	0.980848
H4	O11	0.972463
O5	H6	0.961857
O5	H9	0.988201
O7	H8	0.978788
O7	H10	0.962294
O11	H12	0.963499
O13	H15	0.960898
O13	H14	0.971359
O16	H17	0.987830
O16	H18	0.962953
O19	H21	0.959315
O19	H20	0.980402

Solvation input


CPCM Dielectric	-0.06919955Eh
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	-534.00172924	Eh
Nuclear Repulsion	377.23226164	Eh
Electronic Energy	-911.23399088	Eh
One Electron Energy	-1487.17375572	Eh
Two Electron Energy	575.93976484	Eh
Potential Energy	-1064.68219621	Eh
Kinetic Energy	530.68046697	Eh
Virial Ratio	2.00625850

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.28644	0.23259	1.51903
y	0.53172	-0.14710	0.38463
z	-0.55995	-0.03927	-0.59922
μ [Debye]			4.26420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00172924	Eh
Dispersion correction	-0.00703485	Eh
Final Single Point Energy	-533.95517524	Eh
CPCM Dielectric	-0.06919955	Eh
Nuclear Repulsion	377.23226164	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF168_orca
O	-1.659084	1.156909	0.138467
H	-0.840263	1.694985	0.108360
H	-1.647301	0.627199	-0.685415
H	2.229664	0.234437	1.059359
O	-0.852529	-0.670604	1.934710
H	-0.424440	-0.167316	2.634315
O	-1.663705	-0.385009	-2.177806
H	-1.244181	-1.244946	-1.971325
H	-1.226066	0.013657	1.325906
H	-2.587223	-0.598137	-2.341033
O	2.582237	1.085065	1.373373
H	3.367322	1.228693	0.835317
O	-0.395860	-2.786856	-1.556244
H	0.215471	-2.401010	-0.906773
H	0.152533	-2.942747	-2.331419
O	1.181416	-1.133398	0.215487
H	0.450750	-1.040451	0.874618
H	0.961794	-0.479834	-0.458219
O	0.668544	2.655221	0.123070
H	1.352388	2.129674	0.588089
H	0.509030	3.410300	0.696621

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	0.980255
O1	H3	0.979547
H4	O11	0.972872
O5	H6	0.962292
O5	H9	0.989134
O7	H8	0.978839
O7	H10	0.961744
O11	H12	0.962544
O13	H15	0.962254
O13	H14	0.971810
O16	H17	0.988416
O16	H18	0.963981
O19	H21	0.961535
O19	H20	0.979839

Solvation input


CPCM Dielectric	-0.06938298Eh
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	-534.00190946	Eh
Nuclear Repulsion	377.42335226	Eh
Electronic Energy	-911.42526172	Eh
One Electron Energy	-1487.54909355	Eh
Two Electron Energy	576.12383184	Eh
Potential Energy	-1064.68040707	Eh
Kinetic Energy	530.67849761	Eh
Virial Ratio	2.00626257

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.28803	0.23180	1.51982
y	0.51760	-0.14713	0.37047
z	-0.56077	-0.03758	-0.59835
μ [Debye]			4.25714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00190946	Eh
Dispersion correction	-0.00704475	Eh
Final Single Point Energy	-533.9552522	Eh
CPCM Dielectric	-0.06938298	Eh
Nuclear Repulsion	377.42335226	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF168_orca
O	-1.647728	1.155243	0.132474
H	-0.828138	1.689906	0.101904
H	-1.637462	0.622016	-0.687398
H	2.224506	0.227288	1.056696
O	-0.845623	-0.666362	1.927817
H	-0.417923	-0.156950	2.624066
O	-1.664847	-0.387444	-2.183951
H	-1.247447	-1.246593	-1.969925
H	-1.221589	0.017666	1.318360
H	-2.594370	-0.598645	-2.314605
O	2.568102	1.077980	1.383063
H	3.357246	1.231912	0.855462
O	-0.400437	-2.782834	-1.551429
H	0.215150	-2.391670	-0.907699
H	0.145636	-2.951015	-2.327321
O	1.181003	-1.137538	0.202125
H	0.459239	-1.032969	0.870608
H	0.966453	-0.474230	-0.465321
O	0.679552	2.664136	0.113992
H	1.350954	2.129916	0.586213
H	0.487454	3.395476	0.714233

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	0.979044
O1	H3	0.978073
H4	O11	0.973782
O5	H6	0.962907
O5	H9	0.990294
O7	H8	0.978860
O7	H10	0.962128
O11	H12	0.961668
O13	H15	0.963581
O13	H14	0.972803
O16	H17	0.989317
O16	H18	0.965139
O19	H21	0.965427
O19	H20	0.979369

Solvation input


CPCM Dielectric	-0.06974012Eh
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	-534.00213798	Eh
Nuclear Repulsion	377.78606654	Eh
Electronic Energy	-911.78820452	Eh
One Electron Energy	-1488.23713392	Eh
Two Electron Energy	576.44892939	Eh
Potential Energy	-1064.67378950	Eh
Kinetic Energy	530.67165152	Eh
Virial Ratio	2.00627598

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.26491	0.23044	1.49535
y	0.51252	-0.14422	0.36831
z	-0.49351	-0.03322	-0.52673
μ [Debye]			4.13709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00213798	Eh
Dispersion correction	-0.00706887	Eh
Final Single Point Energy	-533.95529079	Eh
CPCM Dielectric	-0.06974012	Eh
Nuclear Repulsion	377.78606654	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF168_orca
O	-1.646144	1.153807	0.132272
H	-0.828122	1.691036	0.099677
H	-1.638282	0.623232	-0.689796
H	2.223178	0.227249	1.060494
O	-0.842674	-0.665752	1.926656
H	-0.414001	-0.156213	2.621982
O	-1.666288	-0.389147	-2.182836
H	-1.247527	-1.248042	-1.969423
H	-1.218257	0.018294	1.317029
H	-2.595899	-0.600872	-2.311027
O	2.565989	1.077943	1.386586
H	3.356406	1.231615	0.860265
O	-0.400686	-2.783184	-1.550327
H	0.214275	-2.388582	-0.907879
H	0.144716	-2.951039	-2.325970
O	1.182170	-1.135396	0.199934
H	0.455882	-1.036304	0.864238
H	0.965846	-0.475302	-0.469394
O	0.678785	2.664755	0.115874
H	1.350180	2.130295	0.588290
H	0.490024	3.396782	0.712693

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	0.979202
O1	H3	0.978452
H4	O11	0.973414
O5	H6	0.962740
O5	H9	0.990266
O7	H8	0.979085
O7	H10	0.961996
O11	H12	0.961971
O13	H15	0.962944
O13	H14	0.972948
O16	H17	0.989249
O16	H18	0.964635
O19	H21	0.963165
O19	H20	0.979590

Solvation input


CPCM Dielectric	-0.06954695Eh
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	-534.00221748	Eh
Nuclear Repulsion	377.89441360	Eh
Electronic Energy	-911.89663108	Eh
One Electron Energy	-1488.44872665	Eh
Two Electron Energy	576.55209557	Eh
Potential Energy	-1064.67757896	Eh
Kinetic Energy	530.67536149	Eh
Virial Ratio	2.00626910

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.26195	0.23073	1.49268
y	0.51282	-0.14405	0.36876
z	-0.50369	-0.03468	-0.53837
μ [Debye]			4.14081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00221748	Eh
Dispersion correction	-0.00707289	Eh
Final Single Point Energy	-533.95534854	Eh
CPCM Dielectric	-0.06954695	Eh
Nuclear Repulsion	377.8944136	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF168_orca
O	-1.641400	1.154115	0.128212
H	-0.823251	1.691835	0.093985
H	-1.633970	0.622227	-0.694070
H	2.219699	0.225877	1.062563
O	-0.835299	-0.662863	1.921524
H	-0.407146	-0.152554	2.616219
O	-1.671327	-0.393199	-2.180350
H	-1.249353	-1.252005	-1.970739
H	-1.211174	0.020676	1.311196
H	-2.601671	-0.605427	-2.300271
O	2.558700	1.074854	1.395560
H	3.352756	1.233289	0.874929
O	-0.403534	-2.782545	-1.547746
H	0.212423	-2.387777	-0.906158
H	0.140734	-2.953192	-2.322366
O	1.181275	-1.136036	0.189471
H	0.457081	-1.035835	0.855885
H	0.967235	-0.472569	-0.476410
O	0.681395	2.670046	0.117753
H	1.350807	2.132831	0.590786
H	0.485037	3.393037	0.719296

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	0.979634
O1	H3	0.979340
H4	O11	0.972919
O5	H6	0.962461
O5	H9	0.990458
O7	H8	0.979564
O7	H10	0.961749
O11	H12	0.962644
O13	H15	0.961969
O13	H14	0.973078
O16	H17	0.989245
O16	H18	0.964053
O19	H21	0.960795
O19	H20	0.980037

Solvation input


CPCM Dielectric	-0.06950676Eh
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	-534.00228396	Eh
Nuclear Repulsion	378.12774124	Eh
Electronic Energy	-912.13002519	Eh
One Electron Energy	-1488.90727776	Eh
Two Electron Energy	576.77725256	Eh
Potential Energy	-1064.68302851	Eh
Kinetic Energy	530.68074455	Eh
Virial Ratio	2.00625902

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.26485	0.23199	1.49683
y	0.50913	-0.14218	0.36695
z	-0.49442	-0.03276	-0.52719
μ [Debye]			4.14016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00228396	Eh
Dispersion correction	-0.00708426	Eh
Final Single Point Energy	-533.95533963	Eh
CPCM Dielectric	-0.06950676	Eh
Nuclear Repulsion	378.12774124	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF168_orca
O	-1.635813	1.154550	0.122031
H	-0.818451	1.693785	0.086611
H	-1.629263	0.622509	-0.700761
H	2.216126	0.226312	1.069595
O	-0.829763	-0.659984	1.915550
H	-0.397103	-0.150424	2.608043
O	-1.676193	-0.398591	-2.179978
H	-1.254038	-1.255892	-1.963691
H	-1.205510	0.023773	1.305057
H	-2.608079	-0.610485	-2.289536
O	2.553316	1.074961	1.404112
H	3.350115	1.232755	0.887939
O	-0.406024	-2.783345	-1.543995
H	0.212748	-2.381907	-0.908767
H	0.133962	-2.957643	-2.320980
O	1.183017	-1.135435	0.182173
H	0.457004	-1.036787	0.846958
H	0.969355	-0.473159	-0.484935
O	0.685325	2.675122	0.119860
H	1.349217	2.133724	0.595918
H	0.478430	3.390499	0.727983

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	0.979852
O1	H3	0.979845
H4	O11	0.972524
O5	H6	0.962493
O5	H9	0.990662
O7	H8	0.979775
O7	H10	0.961932
O11	H12	0.962404
O13	H15	0.962118
O13	H14	0.973420
O16	H17	0.989326
O16	H18	0.963999
O19	H21	0.961449
O19	H20	0.980049

Solvation input


CPCM Dielectric	-0.06957645Eh
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	-534.00236054	Eh
Nuclear Repulsion	378.27360797	Eh
Electronic Energy	-912.27596850	Eh
One Electron Energy	-1489.18486542	Eh
Two Electron Energy	576.90889691	Eh
Potential Energy	-1064.67944367	Eh
Kinetic Energy	530.67708314	Eh
Virial Ratio	2.00626610

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.25419	0.23282	1.48701
y	0.50150	-0.14052	0.36098
z	-0.48283	-0.03092	-0.51375
μ [Debye]			4.10281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00236054	Eh
Dispersion correction	-0.00709475	Eh
Final Single Point Energy	-533.95535516	Eh
CPCM Dielectric	-0.06957645	Eh
Nuclear Repulsion	378.27360797	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF168_orca
O	-1.635813	1.154550	0.122031
H	-0.818451	1.693785	0.086611
H	-1.629263	0.622509	-0.700761
H	2.216126	0.226312	1.069595
O	-0.829763	-0.659984	1.915550
H	-0.397103	-0.150424	2.608043
O	-1.676193	-0.398591	-2.179978
H	-1.254038	-1.255892	-1.963691
H	-1.205510	0.023773	1.305057
H	-2.608079	-0.610485	-2.289536
O	2.553316	1.074961	1.404112
H	3.350115	1.232755	0.887939
O	-0.406024	-2.783345	-1.543995
H	0.212748	-2.381907	-0.908767
H	0.133962	-2.957643	-2.320980
O	1.183017	-1.135435	0.182173
H	0.457004	-1.036787	0.846958
H	0.969355	-0.473159	-0.484935
O	0.685325	2.675122	0.119860
H	1.349217	2.133724	0.595918
H	0.478430	3.390499	0.727983

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	0.979852
O1	H3	0.979845
H4	O11	0.972524
O5	H6	0.962493
O5	H9	0.990662
O7	H8	0.979775
O7	H10	0.961932
O11	H12	0.962404
O13	H15	0.962118
O13	H14	0.973420
O16	H17	0.989326
O16	H18	0.963999
O19	H21	0.961449
O19	H20	0.980049

Solvation input


CPCM Dielectric	-0.06957736Eh
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	-534.00237944	Eh
Nuclear Repulsion	378.27360797	Eh
Electronic Energy	-912.27598741	Eh
One Electron Energy	-1489.18612107	Eh
Two Electron Energy	576.91013366	Eh
Potential Energy	-1064.68070566	Eh
Kinetic Energy	530.67832621	Eh
Virial Ratio	2.00626378

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.25419	0.23310	1.48728
y	0.50150	-0.14038	0.36112
z	-0.48283	-0.03100	-0.51383
μ [Debye]			4.10360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00237944	Eh
Dispersion correction	-0.00709475	Eh
Final Single Point Energy	-533.95537407	Eh
CPCM Dielectric	-0.06957736	Eh
Nuclear Repulsion	378.27360797	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