/7H2O/7H2O-solo/water CONF45

Title:	/7H2O/7H2O-solo/water CONF45_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496103
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 CONF45_orca
O	-0.211663	0.643883	-2.025544
H	0.223804	-0.182934	-2.312432
H	0.382293	0.980893	-1.328334
H	1.538174	-0.544919	0.296829
O	-1.523181	-0.100890	2.116052
H	-1.675981	-0.332614	1.170372
O	-1.953375	-0.752949	-0.471684
H	-1.364798	-0.200108	-1.035859
H	-0.919872	-0.778456	2.435701
H	-2.850559	-0.482110	-0.709090
O	1.472739	-1.522041	0.310812
H	0.608130	-1.693335	0.708849
O	0.964867	-1.867408	-2.387441
H	1.170236	-1.834919	-1.429831
H	0.179893	-2.415849	-2.443617
O	1.473070	1.235268	0.117080
H	0.970074	1.618817	0.879493
H	2.303090	1.718979	0.068208
O	-0.026906	2.140784	2.124618
H	-0.574899	2.837262	1.749844
H	-0.614561	1.348485	2.160731

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	0.977529
O1	H3	0.975941
H4	O11	0.979410
O5	H9	0.961901
O5	H6	0.985573
O7	H8	0.985063
O7	H10	0.966775
O11	H12	0.967121
O13	H15	0.959233
O13	H14	0.979923
O16	H17	0.990650
O16	H18	0.961924
O19	H21	0.987107
O19	H20	0.962202

Solvation input


CPCM Dielectric	-0.06523336Eh
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	-534.00597711	Eh
Nuclear Repulsion	387.25965017	Eh
Electronic Energy	-921.26562728	Eh
One Electron Energy	-1507.08771688	Eh
Two Electron Energy	585.82208959	Eh
Potential Energy	-1064.67731291	Eh
Kinetic Energy	530.67133580	Eh
Virial Ratio	2.00628382

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84574	0.05023	-0.79551
y	0.40444	0.09544	0.49988
z	0.53527	0.19797	0.73325
μ [Debye]			3.02930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00597711	Eh
Dispersion correction	-0.00739243	Eh
Final Single Point Energy	-533.95752736	Eh
CPCM Dielectric	-0.06523336	Eh
Nuclear Repulsion	387.25965017	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF45_orca
O	-0.209102	0.644635	-2.029796
H	0.223321	-0.185538	-2.312555
H	0.384302	0.980770	-1.331626
H	1.538963	-0.545844	0.296336
O	-1.521525	-0.110553	2.119666
H	-1.682440	-0.331709	1.172315
O	-1.959320	-0.745730	-0.470962
H	-1.364909	-0.200305	-1.036760
H	-0.908893	-0.786955	2.425260
H	-2.850137	-0.467668	-0.706512
O	1.469706	-1.522608	0.317872
H	0.604162	-1.685924	0.707237
O	0.970196	-1.873776	-2.383667
H	1.181379	-1.830743	-1.426833
H	0.172699	-2.409959	-2.427584
O	1.475270	1.233011	0.116647
H	0.960705	1.632094	0.863139
H	2.303576	1.719654	0.067235
O	-0.027165	2.132222	2.125688
H	-0.573984	2.829931	1.751067
H	-0.616248	1.340840	2.158596

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	0.977819
O1	H3	0.975990
H4	O11	0.979453
O5	H9	0.962406
O5	H6	0.986041
O7	H8	0.985363
O7	H10	0.962475
O11	H12	0.963039
O13	H15	0.961989
O13	H14	0.980807
O16	H17	0.990603
O16	H18	0.961953
O19	H21	0.987111
O19	H20	0.962367

Solvation input


CPCM Dielectric	-0.06560035Eh
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	-534.00605596	Eh
Nuclear Repulsion	387.19710142	Eh
Electronic Energy	-921.20315738	Eh
One Electron Energy	-1506.91609236	Eh
Two Electron Energy	585.71293497	Eh
Potential Energy	-1064.68029574	Eh
Kinetic Energy	530.67423977	Eh
Virial Ratio	2.00627846

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85203	0.04666	-0.80536
y	0.45300	0.09674	0.54974
z	0.50643	0.19954	0.70597
μ [Debye]			3.05990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00605596	Eh
Dispersion correction	-0.0073965	Eh
Final Single Point Energy	-533.95766821	Eh
CPCM Dielectric	-0.06560035	Eh
Nuclear Repulsion	387.19710142	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF45_orca
O	-0.207602	0.643769	-2.035964
H	0.227837	-0.185743	-2.315698
H	0.384292	0.983312	-1.338188
H	1.538773	-0.541263	0.297875
O	-1.518404	-0.122055	2.121208
H	-1.683397	-0.335297	1.172535
O	-1.966921	-0.736127	-0.471640
H	-1.366740	-0.196105	-1.036190
H	-0.896686	-0.795748	2.415695
H	-2.853025	-0.447747	-0.703489
O	1.469217	-1.517830	0.323922
H	0.602157	-1.678113	0.705969
O	0.973378	-1.880710	-2.375818
H	1.186863	-1.830630	-1.419399
H	0.165689	-2.405245	-2.410619
O	1.474097	1.237113	0.109832
H	0.965811	1.621524	0.867236
H	2.302366	1.724147	0.063432
O	-0.030494	2.126524	2.121754
H	-0.580896	2.819839	1.744227
H	-0.615784	1.332223	2.158094

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	0.977726
O1	H3	0.975971
H4	O11	0.979387
O5	H9	0.962870
O5	H6	0.986243
O7	H8	0.985169
O7	H10	0.960259
O11	H12	0.960960
O13	H15	0.963696
O13	H14	0.981235
O16	H17	0.989842
O16	H18	0.961969
O19	H21	0.987319
O19	H20	0.962369

Solvation input


CPCM Dielectric	-0.06585346Eh
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	-534.00607796	Eh
Nuclear Repulsion	387.22210598	Eh
Electronic Energy	-921.22818394	Eh
One Electron Energy	-1506.92818211	Eh
Two Electron Energy	585.69999817	Eh
Potential Energy	-1064.68323346	Eh
Kinetic Energy	530.67715549	Eh
Virial Ratio	2.00627297

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84008	0.04417	-0.79591
y	0.46927	0.09994	0.56922
z	0.51181	0.20003	0.71184
μ [Debye]			3.07569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00607796	Eh
Dispersion correction	-0.00740289	Eh
Final Single Point Energy	-533.95772616	Eh
CPCM Dielectric	-0.06585346	Eh
Nuclear Repulsion	387.22210598	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF45_orca
O	-0.203707	0.644117	-2.044447
H	0.231849	-0.186261	-2.319841
H	0.387838	0.985819	-1.347572
H	1.541083	-0.533536	0.302329
O	-1.512019	-0.142370	2.121981
H	-1.680585	-0.345043	1.171499
O	-1.976987	-0.719667	-0.474850
H	-1.369869	-0.187730	-1.038689
H	-0.878337	-0.811568	2.401988
H	-2.859028	-0.412860	-0.698374
O	1.470291	-1.509744	0.333725
H	0.598337	-1.666434	0.705458
O	0.974086	-1.890301	-2.360691
H	1.188939	-1.832748	-1.404850
H	0.157793	-2.402683	-2.385453
O	1.475326	1.241366	0.101478
H	0.964560	1.620189	0.859810
H	2.302279	1.731021	0.059056
O	-0.035174	2.114684	2.117296
H	-0.590967	2.803034	1.738439
H	-0.615223	1.316543	2.156500

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	0.977281
O1	H3	0.975869
H4	O11	0.979275
O5	H9	0.963215
O5	H6	0.986360
O7	H8	0.984613
O7	H10	0.960255
O11	H12	0.960750
O13	H15	0.964097
O13	H14	0.981380
O16	H17	0.989675
O16	H18	0.961984
O19	H21	0.987432
O19	H20	0.962426

Solvation input


CPCM Dielectric	-0.06631481Eh
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	-534.00613154	Eh
Nuclear Repulsion	387.33562012	Eh
Electronic Energy	-921.34175166	Eh
One Electron Energy	-1507.11675346	Eh
Two Electron Energy	585.77500181	Eh
Potential Energy	-1064.68431821	Eh
Kinetic Energy	530.67818667	Eh
Virial Ratio	2.00627112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83649	0.04178	-0.79472
y	0.50072	0.10496	0.60569
z	0.50883	0.20142	0.71025
μ [Debye]			3.11605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00613154	Eh
Dispersion correction	-0.00741272	Eh
Final Single Point Energy	-533.95779257	Eh
CPCM Dielectric	-0.06631481	Eh
Nuclear Repulsion	387.33562012	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF45_orca
O	-0.195119	0.646964	-2.060354
H	0.235311	-0.189390	-2.322917
H	0.395636	0.991458	-1.364389
H	1.547880	-0.517056	0.306948
O	-1.497399	-0.181719	2.120434
H	-1.672300	-0.367116	1.167290
O	-1.993644	-0.687327	-0.484772
H	-1.374760	-0.168146	-1.046308
H	-0.850814	-0.846429	2.379581
H	-2.868827	-0.339895	-0.688011
O	1.476538	-1.493092	0.351051
H	0.596278	-1.644845	0.708379
O	0.966578	-1.908403	-2.331052
H	1.190220	-1.834672	-1.377887
H	0.143504	-2.408292	-2.334835
O	1.477751	1.251708	0.085845
H	0.961963	1.618742	0.846666
H	2.302470	1.745992	0.052320
O	-0.045157	2.091974	2.108291
H	-0.612379	2.769861	1.727132
H	-0.613335	1.285486	2.151418

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	0.976574
O1	H3	0.975723
H4	O11	0.979633
O5	H6	0.986634
O5	H9	0.962844
O7	H8	0.983813
O7	H10	0.963307
O11	H12	0.962065
O13	H15	0.962992
O13	H14	0.981823
O16	H17	0.989747
O16	H18	0.962082
O19	H21	0.987476
O19	H20	0.962577

Solvation input


CPCM Dielectric	-0.06713102Eh
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	-534.00620830	Eh
Nuclear Repulsion	387.58717607	Eh
Electronic Energy	-921.59338437	Eh
One Electron Energy	-1507.56299745	Eh
Two Electron Energy	585.96961308	Eh
Potential Energy	-1064.68006758	Eh
Kinetic Energy	530.67385928	Eh
Virial Ratio	2.00627947

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83090	0.03951	-0.79139
y	0.54560	0.11250	0.65811
z	0.52148	0.20581	0.72729
μ [Debye]			3.20342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0062083	Eh
Dispersion correction	-0.00743044	Eh
Final Single Point Energy	-533.95785384	Eh
CPCM Dielectric	-0.06713102	Eh
Nuclear Repulsion	387.58717607	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF45_orca
O	-0.195190	0.647620	-2.057706
H	0.233118	-0.189509	-2.321534
H	0.396705	0.990687	-1.361950
H	1.548562	-0.517305	0.306051
O	-1.501174	-0.174740	2.119552
H	-1.671489	-0.365246	1.167185
O	-1.988571	-0.688979	-0.483987
H	-1.374841	-0.165532	-1.046956
H	-0.865613	-0.843827	2.389667
H	-2.865686	-0.352851	-0.691480
O	1.481706	-1.493726	0.344862
H	0.606013	-1.652172	0.710631
O	0.961404	-1.905618	-2.334386
H	1.185518	-1.835461	-1.381624
H	0.143987	-2.412328	-2.342443
O	1.478302	1.251309	0.088262
H	0.960979	1.622238	0.846294
H	2.303281	1.744992	0.054165
O	-0.043670	2.093901	2.109132
H	-0.609655	2.773680	1.730013
H	-0.613283	1.288671	2.151080

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	0.976646
O1	H3	0.975762
H4	O11	0.979476
O5	H6	0.986054
O5	H9	0.961549
O7	H8	0.983664
O7	H10	0.961960
O11	H12	0.962149
O13	H15	0.961764
O13	H14	0.981277
O16	H17	0.989861
O16	H18	0.962017
O19	H21	0.987225
O19	H20	0.962377

Solvation input


CPCM Dielectric	-0.06680006Eh
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	-534.00622477	Eh
Nuclear Repulsion	387.62354941	Eh
Electronic Energy	-921.62977418	Eh
One Electron Energy	-1507.66405697	Eh
Two Electron Energy	586.03428279	Eh
Potential Energy	-1064.69381905	Eh
Kinetic Energy	530.68759428	Eh
Virial Ratio	2.00625345

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83904	0.04091	-0.79813
y	0.52148	0.10980	0.63128
z	0.53075	0.20664	0.73739
μ [Debye]			3.19424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00622477	Eh
Dispersion correction	-0.00742368	Eh
Final Single Point Energy	-533.95786793	Eh
CPCM Dielectric	-0.06680006	Eh
Nuclear Repulsion	387.62354941	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF45_orca
O	-0.195190	0.647620	-2.057706
H	0.233118	-0.189509	-2.321534
H	0.396705	0.990687	-1.361950
H	1.548562	-0.517305	0.306051
O	-1.501174	-0.174740	2.119552
H	-1.671489	-0.365246	1.167185
O	-1.988571	-0.688979	-0.483987
H	-1.374841	-0.165532	-1.046956
H	-0.865613	-0.843827	2.389667
H	-2.865686	-0.352851	-0.691480
O	1.481706	-1.493726	0.344862
H	0.606013	-1.652172	0.710631
O	0.961404	-1.905618	-2.334386
H	1.185518	-1.835461	-1.381624
H	0.143987	-2.412328	-2.342443
O	1.478302	1.251309	0.088262
H	0.960979	1.622238	0.846294
H	2.303281	1.744992	0.054165
O	-0.043670	2.093901	2.109132
H	-0.609655	2.773680	1.730013
H	-0.613283	1.288671	2.151080

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	0.976646
O1	H3	0.975762
H4	O11	0.979476
O5	H6	0.986054
O5	H9	0.961549
O7	H8	0.983664
O7	H10	0.961960
O11	H12	0.962149
O13	H15	0.961764
O13	H14	0.981277
O16	H17	0.989861
O16	H18	0.962017
O19	H21	0.987225
O19	H20	0.962377

Solvation input


CPCM Dielectric	-0.06680085Eh
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	-534.00618506	Eh
Nuclear Repulsion	387.62354941	Eh
Electronic Energy	-921.62973447	Eh
One Electron Energy	-1507.66211407	Eh
Two Electron Energy	586.03237960	Eh
Potential Energy	-1064.69117751	Eh
Kinetic Energy	530.68499245	Eh
Virial Ratio	2.00625831

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83904	0.04076	-0.79827
y	0.52148	0.10956	0.63104
z	0.53075	0.20663	0.73738
μ [Debye]			3.19416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00618506	Eh
Dispersion correction	-0.00742368	Eh
Final Single Point Energy	-533.95782822	Eh
CPCM Dielectric	-0.06680085	Eh
Nuclear Repulsion	387.62354941	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