/7H2O/7H2O-solo/water CONF163

Title:	/7H2O/7H2O-solo/water CONF163_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496051
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF163_orca
O	-0.306956	2.780959	-0.262161
H	0.252631	2.243339	0.346183
H	-0.747460	3.415510	0.311322
H	2.620532	1.268663	-1.358449
O	-2.189856	0.837845	-0.658512
H	-2.999290	1.185153	-0.271865
O	-1.049680	-3.332985	0.691069
H	-0.309052	-3.750589	1.137830
H	-1.544704	1.574868	-0.574415
H	-0.754927	-3.261697	-0.221856
O	2.766834	0.461428	-0.856001
H	2.093231	-0.160407	-1.198195
O	0.696242	-1.225001	-1.574488
H	0.127649	-0.709875	-2.155353
H	0.265810	-1.160628	-0.715070
O	-1.002663	-0.614992	1.408306
H	-1.483695	-0.175997	0.678183
H	-0.999161	-1.564249	1.180588
O	1.155815	1.137451	1.330424
H	1.779219	0.854320	0.632658
H	0.484715	0.427189	1.378519

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	0.986030
O1	H3	0.962071
H4	O11	0.962022
O5	H6	0.961926
O5	H9	0.983105
O7	H8	0.960478
O7	H10	0.961974
O11	H12	0.978528
O13	H14	0.962319
O13	H15	0.963335
O16	H17	0.978360
O16	H18	0.976195
O19	H20	0.977585
O19	H21	0.978346

Solvation input


CPCM Dielectric	-0.07693427Eh
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	-533.99711074	Eh
Nuclear Repulsion	375.94196571	Eh
Electronic Energy	-909.93907645	Eh
One Electron Energy	-1484.40928189	Eh
Two Electron Energy	574.47020543	Eh
Potential Energy	-1064.68532969	Eh
Kinetic Energy	530.68821895	Eh
Virial Ratio	2.00623510

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12699	-0.03422	-1.16121
y	0.08007	-0.46560	-0.38554
z	-0.82170	-0.25848	-1.08018
μ [Debye]			4.14853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.99711074	Eh
Dispersion correction	-0.00702754	Eh
Final Single Point Energy	-533.95357663	Eh
CPCM Dielectric	-0.07693427	Eh
Nuclear Repulsion	375.94196571	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF163_orca
O	-0.305460	2.780106	-0.261677
H	0.252046	2.241799	0.348082
H	-0.745636	3.415818	0.310676
H	2.621865	1.268183	-1.354306
O	-2.189120	0.837249	-0.660824
H	-2.998610	1.183728	-0.273676
O	-1.045885	-3.333046	0.689155
H	-0.302241	-3.744348	1.140711
H	-1.543042	1.573474	-0.575297
H	-0.752673	-3.266879	-0.225452
O	2.767252	0.457798	-0.856179
H	2.090759	-0.159795	-1.200420
O	0.691197	-1.224062	-1.574387
H	0.123865	-0.707977	-2.156401
H	0.259074	-1.159257	-0.715654
O	-1.007906	-0.612979	1.410788
H	-1.483658	-0.175202	0.676579
H	-0.998605	-1.561587	1.182257
O	1.157229	1.136546	1.331964
H	1.780679	0.852831	0.634536
H	0.484108	0.427923	1.378267

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	0.962015
O1	H2	0.986100
H4	O11	0.962285
O5	H9	0.983239
O5	H6	0.961876
O7	H8	0.962330
O7	H10	0.962734
O11	H12	0.978553
O13	H14	0.962782
O13	H15	0.963510
O16	H18	0.975792
O16	H17	0.978290
O19	H20	0.977543
O19	H21	0.978459

Solvation input


CPCM Dielectric	-0.07700015Eh
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	-533.99706219	Eh
Nuclear Repulsion	375.90038530	Eh
Electronic Energy	-909.89744748	Eh
One Electron Energy	-1484.32208215	Eh
Two Electron Energy	574.42463466	Eh
Potential Energy	-1064.67496826	Eh
Kinetic Energy	530.67790607	Eh
Virial Ratio	2.00625456

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12093	-0.03356	-1.15449
y	0.08780	-0.46322	-0.37542
z	-0.82219	-0.25849	-1.08068
μ [Debye]			4.13122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.99706219	Eh
Dispersion correction	-0.00702844	Eh
Final Single Point Energy	-533.95356586	Eh
CPCM Dielectric	-0.07700015	Eh
Nuclear Repulsion	375.9003853	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF163_orca
O	-0.303711	2.778013	-0.261472
H	0.256756	2.240645	0.346415
H	-0.741785	3.413999	0.312092
H	2.621181	1.263547	-1.351609
O	-2.185446	0.834299	-0.665336
H	-2.997123	1.179559	-0.281828
O	-1.035233	-3.333693	0.685420
H	-0.288582	-3.736777	1.142905
H	-1.540042	1.571052	-0.579000
H	-0.742313	-3.269903	-0.230126
O	2.767320	0.452386	-0.854586
H	2.089336	-0.163748	-1.198650
O	0.679685	-1.218887	-1.576838
H	0.112598	-0.701904	-2.158944
H	0.246305	-1.154871	-0.718509
O	-1.013317	-0.609094	1.414114
H	-1.491982	-0.170648	0.682327
H	-1.004613	-1.556778	1.184884
O	1.159033	1.136045	1.334780
H	1.782132	0.848524	0.638840
H	0.485051	0.428583	1.383901

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	0.961958
O1	H2	0.986111
H4	O11	0.962481
O5	H9	0.983263
O5	H6	0.961822
O7	H8	0.963980
O7	H10	0.963377
O11	H12	0.978603
O13	H14	0.963175
O13	H15	0.963662
O16	H18	0.975052
O16	H17	0.978196
O19	H20	0.977371
O19	H21	0.978349

Solvation input


CPCM Dielectric	-0.07656540Eh
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	-533.99698944	Eh
Nuclear Repulsion	375.92969394	Eh
Electronic Energy	-909.92668339	Eh
One Electron Energy	-1484.39257864	Eh
Two Electron Energy	574.46589526	Eh
Potential Energy	-1064.67009339	Eh
Kinetic Energy	530.67310395	Eh
Virial Ratio	2.00626353

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12347	-0.03230	-1.15577
y	0.09418	-0.45834	-0.36417
z	-0.81527	-0.25846	-1.07373
μ [Debye]			4.11529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.99698944	Eh
Dispersion correction	-0.00702959	Eh
Final Single Point Energy	-533.95354891	Eh
CPCM Dielectric	-0.0765654	Eh
Nuclear Repulsion	375.92969394	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF163_orca
O	-0.300012	2.775700	-0.261587
H	0.257004	2.238534	0.349514
H	-0.740124	3.412690	0.309333
H	2.621796	1.259485	-1.349858
O	-2.183595	0.833584	-0.669472
H	-2.995053	1.178156	-0.285025
O	-1.025712	-3.332088	0.685619
H	-0.280252	-3.738406	1.141484
H	-1.537601	1.569710	-0.582367
H	-0.734210	-3.267079	-0.230226
O	2.765745	0.447986	-0.852767
H	2.086577	-0.166162	-1.197801
O	0.670876	-1.215076	-1.579407
H	0.103470	-0.697947	-2.161044
H	0.238445	-1.150115	-0.720694
O	-1.020749	-0.605591	1.418138
H	-1.492102	-0.169127	0.680286
H	-1.005362	-1.552900	1.188559
O	1.159454	1.133926	1.338639
H	1.782244	0.847543	0.642053
H	0.484416	0.427550	1.385442

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	0.961979
O1	H2	0.986032
H4	O11	0.962472
O5	H9	0.983248
O5	H6	0.961766
O7	H8	0.963648
O7	H10	0.963313
O11	H12	0.978517
O13	H14	0.963158
O13	H15	0.963641
O16	H18	0.974853
O16	H17	0.978315
O19	H20	0.977300
O19	H21	0.978179

Solvation input


CPCM Dielectric	-0.07661323Eh
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	-533.99699994	Eh
Nuclear Repulsion	375.98065424	Eh
Electronic Energy	-909.97765418	Eh
One Electron Energy	-1484.48739864	Eh
Two Electron Energy	574.50974446	Eh
Potential Energy	-1064.67062190	Eh
Kinetic Energy	530.67362196	Eh
Virial Ratio	2.00626256

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11767	-0.03039	-1.14805
y	0.09576	-0.45422	-0.35846
z	-0.82293	-0.25988	-1.08281
μ [Debye]			4.11347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.99699994	Eh
Dispersion correction	-0.00703304	Eh
Final Single Point Energy	-533.95360549	Eh
CPCM Dielectric	-0.07661323	Eh
Nuclear Repulsion	375.98065424	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF163_orca
O	-0.298042	2.774203	-0.262156
H	0.258551	2.236364	0.348612
H	-0.738160	3.410658	0.309376
H	2.622738	1.257128	-1.345099
O	-2.182152	0.833042	-0.671806
H	-2.994256	1.178903	-0.289924
O	-1.019498	-3.333193	0.686569
H	-0.272777	-3.735291	1.141752
H	-1.535955	1.568803	-0.583994
H	-0.727087	-3.266095	-0.228268
O	2.764366	0.443059	-0.851695
H	2.082213	-0.166557	-1.198342
O	0.664101	-1.211795	-1.581757
H	0.097720	-0.694201	-2.163571
H	0.231977	-1.145428	-0.723165
O	-1.023337	-0.604417	1.419965
H	-1.493400	-0.167345	0.681526
H	-1.005481	-1.551186	1.188080
O	1.159560	1.132315	1.340495
H	1.781445	0.843571	0.644058
H	0.482735	0.427856	1.388196

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	0.961992
O1	H2	0.985953
H4	O11	0.962400
O5	H9	0.983171
O5	H6	0.961752
O7	H8	0.962531
O7	H10	0.962774
O11	H12	0.978329
O13	H14	0.962911
O13	H15	0.963492
O16	H18	0.974916
O16	H17	0.978409
O19	H20	0.977312
O19	H21	0.978075

Solvation input


CPCM Dielectric	-0.07657608Eh
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	-533.99698218	Eh
Nuclear Repulsion	376.04693206	Eh
Electronic Energy	-910.04391425	Eh
One Electron Energy	-1484.60857971	Eh
Two Electron Energy	574.56466546	Eh
Potential Energy	-1064.67562156	Eh
Kinetic Energy	530.67863938	Eh
Virial Ratio	2.00625302

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11514	-0.03035	-1.14549
y	0.10883	-0.45030	-0.34147
z	-0.82403	-0.25991	-1.08395
μ [Debye]			4.10143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.99698218	Eh
Dispersion correction	-0.00703676	Eh
Final Single Point Energy	-533.9536086	Eh
CPCM Dielectric	-0.07657608	Eh
Nuclear Repulsion	376.04693206	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF163_orca
O	-0.298042	2.774203	-0.262156
H	0.258551	2.236364	0.348612
H	-0.738160	3.410658	0.309376
H	2.622738	1.257128	-1.345099
O	-2.182152	0.833042	-0.671806
H	-2.994256	1.178903	-0.289924
O	-1.019498	-3.333193	0.686569
H	-0.272777	-3.735291	1.141752
H	-1.535955	1.568803	-0.583994
H	-0.727087	-3.266095	-0.228268
O	2.764366	0.443059	-0.851695
H	2.082213	-0.166557	-1.198342
O	0.664101	-1.211795	-1.581757
H	0.097720	-0.694201	-2.163571
H	0.231977	-1.145428	-0.723165
O	-1.023337	-0.604417	1.419965
H	-1.493400	-0.167345	0.681526
H	-1.005481	-1.551186	1.188080
O	1.159560	1.132315	1.340495
H	1.781445	0.843571	0.644058
H	0.482735	0.427856	1.388196

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	0.961992
O1	H2	0.985953
H4	O11	0.962400
O5	H9	0.983171
O5	H6	0.961752
O7	H8	0.962531
O7	H10	0.962774
O11	H12	0.978329
O13	H14	0.962911
O13	H15	0.963492
O16	H18	0.974916
O16	H17	0.978409
O19	H20	0.977312
O19	H21	0.978075

Solvation input


CPCM Dielectric	-0.07657558Eh
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	-533.99697119	Eh
Nuclear Repulsion	376.04693206	Eh
Electronic Energy	-910.04390326	Eh
One Electron Energy	-1484.60800575	Eh
Two Electron Energy	574.56410250	Eh
Potential Energy	-1064.67485535	Eh
Kinetic Energy	530.67788416	Eh
Virial Ratio	2.00625443

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11514	-0.03037	-1.14551
y	0.10883	-0.45018	-0.34135
z	-0.82403	-0.25984	-1.08388
μ [Debye]			4.10129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.99697119	Eh
Dispersion correction	-0.00703676	Eh
Final Single Point Energy	-533.95359761	Eh
CPCM Dielectric	-0.07657558	Eh
Nuclear Repulsion	376.04693206	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