/7H2O/7H2O-solo/water CONF75

Title:	/7H2O/7H2O-solo/water CONF75_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496149
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 CONF75_orca
O	-0.995749	1.800816	-0.652564
H	-0.890802	1.615517	0.293426
H	-0.074175	1.832800	-0.980574
H	1.880784	1.115201	-0.616991
O	-2.032290	-1.368182	1.396763
H	-1.927391	-1.248512	0.420038
O	-1.566550	-0.868994	-1.210481
H	-1.404696	0.090969	-1.097440
H	-1.529357	-2.163099	1.598600
H	-0.668897	-1.258207	-1.266759
O	1.703492	1.744648	-1.345165
H	2.021563	2.590908	-1.016467
O	1.014278	-1.881864	-1.222226
H	1.356834	-1.328944	-0.492098
H	1.401313	-1.490270	-2.010905
O	-0.388932	0.668379	1.948166
H	-0.411986	0.929478	2.873254
H	-1.012446	-0.094579	1.854358
O	1.852804	-0.092444	0.702918
H	1.080353	0.178512	1.255335
H	2.592900	-0.213388	1.304806

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	0.969663
O1	H3	0.978730
H4	O11	0.978710
O5	H6	0.989604
O5	H9	0.962067
O7	H10	0.980018
O7	H8	0.980053
O11	H12	0.961960
O13	H14	0.977830
O13	H15	0.961851
O16	H18	0.989785
O16	H17	0.961505
O19	H20	0.987554
O19	H21	0.961581

Solvation input


CPCM Dielectric	-0.06849844Eh
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	-534.01039795	Eh
Nuclear Repulsion	395.76239645	Eh
Electronic Energy	-929.77279440	Eh
One Electron Energy	-1524.33601524	Eh
Two Electron Energy	594.56322084	Eh
Potential Energy	-1064.68243087	Eh
Kinetic Energy	530.67203292	Eh
Virial Ratio	2.00629083

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.69676	0.34477	3.04153
y	0.45919	-0.01354	0.44565
z	2.40033	0.33960	2.73993
μ [Debye]			10.46675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01039795	Eh
Dispersion correction	-0.00767646	Eh
Final Single Point Energy	-533.95825162	Eh
CPCM Dielectric	-0.06849844	Eh
Nuclear Repulsion	395.76239645	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF75_orca
O	-0.995953	1.801640	-0.655278
H	-0.891092	1.616722	0.290859
H	-0.074167	1.835981	-0.981875
H	1.882837	1.117434	-0.619279
O	-2.033970	-1.370161	1.398674
H	-1.928130	-1.249823	0.422366
O	-1.566431	-0.870473	-1.209486
H	-1.403342	0.089249	-1.098179
H	-1.529650	-2.164583	1.599966
H	-0.669098	-1.260088	-1.264420
O	1.704816	1.750232	-1.343696
H	2.024668	2.594026	-1.010910
O	1.015511	-1.885363	-1.222202
H	1.355926	-1.330128	-0.492739
H	1.398996	-1.491991	-2.012168
O	-0.390787	0.670079	1.947117
H	-0.408891	0.927569	2.873885
H	-1.015637	-0.091709	1.853880
O	1.851916	-0.093245	0.701694
H	1.080063	0.176003	1.255044
H	2.593465	-0.212623	1.302734

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	0.969725
O1	H3	0.978537
H4	O11	0.978215
O5	H6	0.989374
O5	H9	0.962270
O7	H10	0.979808
O7	H8	0.979823
O11	H12	0.961790
O13	H14	0.977898
O13	H15	0.962210
O16	H18	0.989672
O16	H17	0.962044
O19	H20	0.987141
O19	H21	0.961975

Solvation input


CPCM Dielectric	-0.06861862Eh
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	-534.01030352	Eh
Nuclear Repulsion	395.57154750	Eh
Electronic Energy	-929.58185101	Eh
One Electron Energy	-1523.95062800	Eh
Two Electron Energy	594.36877698	Eh
Potential Energy	-1064.67971343	Eh
Kinetic Energy	530.66940991	Eh
Virial Ratio	2.00629562

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.70163	0.34505	3.04668
y	0.45832	-0.01242	0.44590
z	2.40179	0.33903	2.74082
μ [Debye]			10.47800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01030352	Eh
Dispersion correction	-0.00766982	Eh
Final Single Point Energy	-533.95822431	Eh
CPCM Dielectric	-0.06861862	Eh
Nuclear Repulsion	395.5715475	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF75_orca
O	-0.995016	1.805492	-0.661314
H	-0.890234	1.620424	0.284848
H	-0.073040	1.838325	-0.986593
H	1.886390	1.131370	-0.613460
O	-2.037746	-1.374516	1.403587
H	-1.930606	-1.255265	0.427861
O	-1.568129	-0.872820	-1.206859
H	-1.404408	0.086433	-1.096237
H	-1.534144	-2.169867	1.604538
H	-0.670821	-1.261046	-1.263324
O	1.711936	1.760848	-1.340159
H	2.028269	2.605298	-1.006151
O	1.013870	-1.890566	-1.223347
H	1.356477	-1.335261	-0.494855
H	1.398192	-1.500249	-2.014975
O	-0.394251	0.672825	1.944374
H	-0.408499	0.928547	2.872484
H	-1.013620	-0.093278	1.855105
O	1.850843	-0.097834	0.698894
H	1.081752	0.176074	1.252376
H	2.593834	-0.216180	1.299176

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	0.969769
O1	H3	0.978225
H4	O11	0.977122
O5	H6	0.988808
O5	H9	0.962590
O7	H10	0.979321
O7	H8	0.979392
O11	H12	0.961626
O13	H14	0.977979
O13	H15	0.962666
O16	H18	0.989192
O16	H17	0.962801
O19	H20	0.986341
O19	H21	0.962486

Solvation input


CPCM Dielectric	-0.06884296Eh
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	-534.01018281	Eh
Nuclear Repulsion	395.11703611	Eh
Electronic Energy	-929.12721892	Eh
One Electron Energy	-1523.04557688	Eh
Two Electron Energy	593.91835796	Eh
Potential Energy	-1064.67785614	Eh
Kinetic Energy	530.66767333	Eh
Virial Ratio	2.00629869

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.71060	0.34551	3.05611
y	0.45653	-0.01128	0.44525
z	2.40589	0.33782	2.74371
μ [Debye]			10.50043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01018281	Eh
Dispersion correction	-0.00765096	Eh
Final Single Point Energy	-533.95827574	Eh
CPCM Dielectric	-0.06884296	Eh
Nuclear Repulsion	395.11703611	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF75_orca
O	-0.994983	1.805394	-0.662765
H	-0.889691	1.621649	0.283505
H	-0.073034	1.842018	-0.987599
H	1.889194	1.134680	-0.614889
O	-2.038962	-1.376408	1.406019
H	-1.933294	-1.257122	0.430287
O	-1.568764	-0.874716	-1.205734
H	-1.404298	0.084477	-1.096241
H	-1.534084	-2.171026	1.606281
H	-0.671792	-1.263772	-1.262119
O	1.713355	1.767376	-1.338514
H	2.031469	2.610307	-1.001987
O	1.013756	-1.892595	-1.224027
H	1.356492	-1.337545	-0.495422
H	1.397984	-1.502279	-2.015438
O	-0.393468	0.672240	1.943986
H	-0.410021	0.930763	2.870952
H	-1.016568	-0.090521	1.855021
O	1.852178	-0.098264	0.696760
H	1.081780	0.172335	1.249839
H	2.593800	-0.218236	1.298049

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	0.969678
O1	H3	0.978186
H4	O11	0.977168
O5	H6	0.988660
O5	H9	0.962509
O7	H10	0.979338
O7	H8	0.979331
O11	H12	0.961759
O13	H14	0.977964
O13	H15	0.962450
O16	H18	0.988925
O16	H17	0.962483
O19	H20	0.986222
O19	H21	0.962260

Solvation input


CPCM Dielectric	-0.06866796Eh
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	-534.01016737	Eh
Nuclear Repulsion	394.92916247	Eh
Electronic Energy	-928.93932985	Eh
One Electron Energy	-1522.67362352	Eh
Two Electron Energy	593.73429367	Eh
Potential Energy	-1064.68004621	Eh
Kinetic Energy	530.66987884	Eh
Virial Ratio	2.00629448

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.70660	0.34523	3.05183
y	0.45753	-0.01024	0.44729
z	2.40451	0.33639	2.74091
μ [Debye]			10.48820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01016737	Eh
Dispersion correction	-0.00764272	Eh
Final Single Point Energy	-533.95833419	Eh
CPCM Dielectric	-0.06866796	Eh
Nuclear Repulsion	394.92916247	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF75_orca
O	-0.993843	1.805724	-0.665435
H	-0.891572	1.622711	0.281158
H	-0.071017	1.844627	-0.987612
H	1.892399	1.136710	-0.618013
O	-2.041498	-1.377285	1.408355
H	-1.934578	-1.258406	0.432819
O	-1.568898	-0.877400	-1.204805
H	-1.403697	0.082002	-1.098035
H	-1.537420	-2.171708	1.610114
H	-0.672503	-1.268635	-1.259955
O	1.717071	1.776114	-1.336565
H	2.033943	2.617194	-0.993392
O	1.014995	-1.897127	-1.224018
H	1.355549	-1.338997	-0.496894
H	1.394886	-1.505087	-2.016089
O	-0.395467	0.674187	1.942873
H	-0.407748	0.928664	2.870350
H	-1.015484	-0.090875	1.855251
O	1.851776	-0.099148	0.693994
H	1.081543	0.173884	1.246249
H	2.592612	-0.218390	1.295604

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	0.969532
O1	H3	0.978223
H4	O11	0.977699
O5	H6	0.988552
O5	H9	0.962242
O7	H10	0.979607
O7	H8	0.979359
O11	H12	0.962076
O13	H14	0.977852
O13	H15	0.961971
O16	H18	0.988645
O16	H17	0.961833
O19	H20	0.986302
O19	H21	0.961765

Solvation input


CPCM Dielectric	-0.06877408Eh
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	-534.01001962	Eh
Nuclear Repulsion	394.68494510	Eh
Electronic Energy	-928.69496471	Eh
One Electron Energy	-1522.17578012	Eh
Two Electron Energy	593.48081540	Eh
Potential Energy	-1064.67887708	Eh
Kinetic Energy	530.66885747	Eh
Virial Ratio	2.00629613

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.70404	0.34560	3.04964
y	0.45244	-0.00933	0.44312
z	2.40782	0.33559	2.74341
μ [Debye]			10.48718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01001962	Eh
Dispersion correction	-0.00763434	Eh
Final Single Point Energy	-533.9582683	Eh
CPCM Dielectric	-0.06877408	Eh
Nuclear Repulsion	394.6849451	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF75_orca
O	-0.993524	1.805630	-0.664654
H	-0.890201	1.621934	0.281680
H	-0.071211	1.843295	-0.988456
H	1.890850	1.139263	-0.613401
O	-2.041394	-1.377236	1.407671
H	-1.934381	-1.257611	0.432189
O	-1.568649	-0.877061	-1.205073
H	-1.404448	0.082358	-1.097321
H	-1.536088	-2.170903	1.609487
H	-0.672002	-1.267391	-1.261318
O	1.716955	1.774081	-1.336037
H	2.033177	2.617121	-0.997621
O	1.014090	-1.896477	-1.223533
H	1.356678	-1.338656	-0.497151
H	1.395568	-1.506672	-2.016109
O	-0.394942	0.673159	1.943215
H	-0.406219	0.927936	2.870810
H	-1.018530	-0.089048	1.855220
O	1.851315	-0.098782	0.694024
H	1.080909	0.171249	1.247495
H	2.593095	-0.217432	1.294840

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	0.969519
O1	H3	0.978227
H4	O11	0.977464
O5	H6	0.988599
O5	H9	0.962274
O7	H10	0.979539
O7	H8	0.979315
O11	H12	0.961893
O13	H14	0.977835
O13	H15	0.962107
O16	H18	0.988719
O16	H17	0.962014
O19	H20	0.986292
O19	H21	0.961923

Solvation input


CPCM Dielectric	-0.06870488Eh
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	-534.01005344	Eh
Nuclear Repulsion	394.75961114	Eh
Electronic Energy	-928.76966458	Eh
One Electron Energy	-1522.33065675	Eh
Two Electron Energy	593.56099217	Eh
Potential Energy	-1064.68042815	Eh
Kinetic Energy	530.67037471	Eh
Virial Ratio	2.00629332

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.70475	0.34573	3.05048
y	0.45681	-0.00992	0.44689
z	2.40479	0.33587	2.74065
μ [Debye]			10.48512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01005344	Eh
Dispersion correction	-0.00763613	Eh
Final Single Point Energy	-533.95827322	Eh
CPCM Dielectric	-0.06870488	Eh
Nuclear Repulsion	394.75961114	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF75_orca
O	-0.993524	1.805630	-0.664654
H	-0.890201	1.621934	0.281680
H	-0.071211	1.843295	-0.988456
H	1.890850	1.139263	-0.613401
O	-2.041394	-1.377236	1.407671
H	-1.934381	-1.257611	0.432189
O	-1.568649	-0.877061	-1.205073
H	-1.404448	0.082358	-1.097321
H	-1.536088	-2.170903	1.609487
H	-0.672002	-1.267391	-1.261318
O	1.716955	1.774081	-1.336037
H	2.033177	2.617121	-0.997621
O	1.014090	-1.896477	-1.223533
H	1.356678	-1.338656	-0.497151
H	1.395568	-1.506672	-2.016109
O	-0.394942	0.673159	1.943215
H	-0.406219	0.927936	2.870810
H	-1.018530	-0.089048	1.855220
O	1.851315	-0.098782	0.694024
H	1.080909	0.171249	1.247495
H	2.593095	-0.217432	1.294840

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	0.969519
O1	H3	0.978227
H4	O11	0.977464
O5	H6	0.988599
O5	H9	0.962274
O7	H10	0.979539
O7	H8	0.979315
O11	H12	0.961893
O13	H14	0.977835
O13	H15	0.962107
O16	H18	0.988719
O16	H17	0.962014
O19	H20	0.986292
O19	H21	0.961923

Solvation input


CPCM Dielectric	-0.06871123Eh
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	-534.01005135	Eh
Nuclear Repulsion	394.75961114	Eh
Electronic Energy	-928.76966249	Eh
One Electron Energy	-1522.33070591	Eh
Two Electron Energy	593.56104342	Eh
Potential Energy	-1064.68038198	Eh
Kinetic Energy	530.67033063	Eh
Virial Ratio	2.00629340

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.70475	0.34575	3.05050
y	0.45681	-0.01015	0.44666
z	2.40479	0.33593	2.74071
μ [Debye]			10.48521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01005135	Eh
Dispersion correction	-0.00763613	Eh
Final Single Point Energy	-533.95827114	Eh
CPCM Dielectric	-0.06871123	Eh
Nuclear Repulsion	394.75961114	Eh

Report data

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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