/7H2O/7H2O-solo/water CONF21

Title:	/7H2O/7H2O-solo/water CONF21_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496061
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 CONF21_orca
O	1.536837	0.448310	-1.508316
H	1.597444	0.904671	-0.653398
H	1.463530	-0.489047	-1.256992
H	0.316545	1.844226	1.021385
O	0.678693	-1.042207	2.004625
H	-0.282863	-1.037482	2.043149
O	-1.281908	0.730538	-1.602036
H	-0.308932	0.680253	-1.676700
H	0.914309	-0.114755	1.782738
H	-1.535781	-0.173793	-1.327791
O	1.227973	1.486180	1.157599
H	1.677719	2.111239	1.733676
O	-1.771051	-1.908087	-0.786694
H	-0.817434	-2.112240	-0.720105
H	-2.052757	-1.806001	0.128674
O	0.969805	-2.118514	-0.447414
H	1.492690	-2.925923	-0.421352
H	0.928698	-1.791646	0.483761
O	-1.288080	2.257138	0.624188
H	-1.369411	1.711949	-0.195980
H	-1.238473	3.164084	0.305920

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	0.970991
O1	H3	0.973230
H4	O11	0.988662
O5	H9	0.982301
O5	H6	0.962339
O7	H8	0.977131
O7	H10	0.978507
O11	H12	0.961683
O13	H14	0.977496
O13	H15	0.963161
O16	H17	0.962288
O16	H18	0.987734
O19	H21	0.962448
O19	H20	0.988191

Solvation input


CPCM Dielectric	-0.06652076Eh
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	-534.01011959	Eh
Nuclear Repulsion	392.68646364	Eh
Electronic Energy	-926.69658323	Eh
One Electron Energy	-1517.93953044	Eh
Two Electron Energy	591.24294721	Eh
Potential Energy	-1064.67350319	Eh
Kinetic Energy	530.66338360	Eh
Virial Ratio	2.00630670

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53333	0.11781	0.65114
y	0.21543	-0.09986	0.11557
z	1.96693	0.28252	2.24946
μ [Debye]			5.95963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01011959	Eh
Dispersion correction	-0.00758409	Eh
Final Single Point Energy	-533.95855325	Eh
CPCM Dielectric	-0.06652076	Eh
Nuclear Repulsion	392.68646364	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF21_orca
O	1.538354	0.448528	-1.508485
H	1.596058	0.904066	-0.652960
H	1.463970	-0.489024	-1.258158
H	0.314120	1.841757	1.021994
O	0.682529	-1.042316	2.003287
H	-0.279336	-1.044786	2.052024
O	-1.280206	0.730203	-1.605167
H	-0.307054	0.679674	-1.677051
H	0.909418	-0.111627	1.784768
H	-1.536048	-0.171814	-1.326152
O	1.226911	1.486549	1.156985
H	1.676775	2.113507	1.731649
O	-1.770697	-1.905093	-0.786675
H	-0.818161	-2.112811	-0.716369
H	-2.053781	-1.800441	0.127222
O	0.969813	-2.117993	-0.448243
H	1.490463	-2.926871	-0.424198
H	0.930283	-1.792504	0.483378
O	-1.289708	2.255026	0.622549
H	-1.367135	1.711806	-0.199301
H	-1.239016	3.163061	0.307840

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	0.970962
O1	H3	0.973242
H4	O11	0.988728
O5	H9	0.982553
O5	H6	0.963102
O7	H8	0.977111
O7	H10	0.978233
O11	H12	0.962129
O13	H14	0.977453
O13	H15	0.962443
O16	H17	0.962257
O16	H18	0.987635
O19	H21	0.962361
O19	H20	0.988190

Solvation input


CPCM Dielectric	-0.06662713Eh
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	-534.01012266	Eh
Nuclear Repulsion	392.72228641	Eh
Electronic Energy	-926.73240907	Eh
One Electron Energy	-1518.01843954	Eh
Two Electron Energy	591.28603047	Eh
Potential Energy	-1064.67370352	Eh
Kinetic Energy	530.66358087	Eh
Virial Ratio	2.00630633

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52153	0.11851	0.64004
y	0.21157	-0.09986	0.11171
z	1.98617	0.28383	2.27000
μ [Debye]			6.00157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01012266	Eh
Dispersion correction	-0.0075835	Eh
Final Single Point Energy	-533.95853891	Eh
CPCM Dielectric	-0.06662713	Eh
Nuclear Repulsion	392.72228641	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF21_orca
O	1.538668	0.448762	-1.507842
H	1.595637	0.903581	-0.651848
H	1.464556	-0.489014	-1.258237
H	0.312145	1.840475	1.019468
O	0.685170	-1.044589	2.006192
H	-0.276882	-1.045131	2.056087
O	-1.278151	0.731057	-1.606744
H	-0.305102	0.680845	-1.679944
H	0.914732	-0.114854	1.785158
H	-1.535181	-0.171716	-1.331955
O	1.224340	1.485122	1.157978
H	1.674692	2.114880	1.729650
O	-1.772212	-1.901848	-0.784925
H	-0.819165	-2.107838	-0.715866
H	-2.052430	-1.793500	0.128951
O	0.968454	-2.117364	-0.447118
H	1.487426	-2.927378	-0.426052
H	0.932057	-1.792644	0.485009
O	-1.291744	2.251867	0.622125
H	-1.368365	1.708076	-0.199443
H	-1.241099	3.160110	0.308292

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	0.970995
O1	H3	0.973252
H4	O11	0.988717
O5	H9	0.982834
O5	H6	0.963345
O7	H8	0.977089
O7	H10	0.978045
O11	H12	0.962404
O13	H14	0.977497
O13	H15	0.961993
O16	H17	0.962236
O16	H18	0.987739
O19	H21	0.962269
O19	H20	0.988207

Solvation input


CPCM Dielectric	-0.06646287Eh
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	-534.01019428	Eh
Nuclear Repulsion	392.76225979	Eh
Electronic Energy	-926.77245407	Eh
One Electron Energy	-1518.09860067	Eh
Two Electron Energy	591.32614660	Eh
Potential Energy	-1064.67455481	Eh
Kinetic Energy	530.66436053	Eh
Virial Ratio	2.00630499

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52769	0.11827	0.64596
y	0.21631	-0.09962	0.11669
z	1.97264	0.28286	2.25550
μ [Debye]			5.97089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01019428	Eh
Dispersion correction	-0.00758451	Eh
Final Single Point Energy	-533.95859175	Eh
CPCM Dielectric	-0.06646287	Eh
Nuclear Repulsion	392.76225979	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF21_orca
O	1.539349	0.448516	-1.507762
H	1.595867	0.903925	-0.651969
H	1.464722	-0.489011	-1.257417
H	0.307935	1.836894	1.020676
O	0.691410	-1.046274	2.009308
H	-0.270384	-1.049509	2.061644
O	-1.275732	0.732331	-1.612443
H	-0.302488	0.682499	-1.683540
H	0.918672	-0.116323	1.786415
H	-1.533467	-0.168754	-1.332862
O	1.221654	1.484246	1.156326
H	1.671828	2.114340	1.727684
O	-1.773030	-1.895452	-0.783396
H	-0.820254	-2.102762	-0.713413
H	-2.053854	-1.787611	0.130419
O	0.967067	-2.117141	-0.446211
H	1.485232	-2.927649	-0.426616
H	0.930811	-1.793337	0.486371
O	-1.294349	2.246912	0.619614
H	-1.369709	1.706347	-0.204301
H	-1.243739	3.156718	0.310412

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	0.971068
O1	H3	0.973241
H4	O11	0.988759
O5	H9	0.982923
O5	H6	0.963222
O7	H8	0.977109
O7	H10	0.978032
O11	H12	0.962354
O13	H14	0.977577
O13	H15	0.962055
O16	H17	0.962186
O16	H18	0.987863
O19	H21	0.962244
O19	H20	0.988294

Solvation input


CPCM Dielectric	-0.06653816Eh
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	-534.01019985	Eh
Nuclear Repulsion	392.81677996	Eh
Electronic Energy	-926.82697981	Eh
One Electron Energy	-1518.20942694	Eh
Two Electron Energy	591.38244712	Eh
Potential Energy	-1064.67417836	Eh
Kinetic Energy	530.66397851	Eh
Virial Ratio	2.00630573

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52309	0.11764	0.64073
y	0.21599	-0.10079	0.11519
z	1.98321	0.28395	2.26716
μ [Debye]			5.99552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01019985	Eh
Dispersion correction	-0.00758507	Eh
Final Single Point Energy	-533.95856287	Eh
CPCM Dielectric	-0.06653816	Eh
Nuclear Repulsion	392.81677996	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF21_orca
O	1.541415	0.449048	-1.507290
H	1.594632	0.903128	-0.650473
H	1.464054	-0.488708	-1.258506
H	0.304981	1.834558	1.017544
O	0.700868	-1.049122	2.011799
H	-0.260230	-1.059055	2.071202
O	-1.272524	0.735404	-1.618728
H	-0.299104	0.684280	-1.687946
H	0.919828	-0.116475	1.792721
H	-1.532096	-0.165597	-1.339905
O	1.218300	1.481595	1.156401
H	1.667969	2.113450	1.725699
O	-1.774126	-1.887059	-0.780773
H	-0.822110	-2.097712	-0.709205
H	-2.055613	-1.774229	0.132794
O	0.964698	-2.116662	-0.445663
H	1.481346	-2.928145	-0.427611
H	0.932537	-1.792229	0.486843
O	-1.297756	2.241005	0.617744
H	-1.371001	1.700482	-0.206651
H	-1.248533	3.150957	0.308941

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	0.971162
O1	H3	0.973275
H4	O11	0.988947
O5	H9	0.982736
O5	H6	0.962983
O7	H8	0.977216
O7	H10	0.978224
O11	H12	0.962052
O13	H14	0.977666
O13	H15	0.962585
O16	H17	0.962162
O16	H18	0.987856
O19	H21	0.962182
O19	H20	0.988513

Solvation input


CPCM Dielectric	-0.06649418Eh
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	-534.01023912	Eh
Nuclear Repulsion	392.88242566	Eh
Electronic Energy	-926.89266478	Eh
One Electron Energy	-1518.34337785	Eh
Two Electron Energy	591.45071307	Eh
Potential Energy	-1064.67426558	Eh
Kinetic Energy	530.66402646	Eh
Virial Ratio	2.00630571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51183	0.11712	0.62895
y	0.21332	-0.10161	0.11172
z	1.98807	0.28449	2.27256
μ [Debye]			6.00024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01023912	Eh
Dispersion correction	-0.00758528	Eh
Final Single Point Energy	-533.9585672	Eh
CPCM Dielectric	-0.06649418	Eh
Nuclear Repulsion	392.88242566	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF21_orca
O	1.541415	0.449048	-1.507290
H	1.594632	0.903128	-0.650473
H	1.464054	-0.488708	-1.258506
H	0.304981	1.834558	1.017544
O	0.700868	-1.049122	2.011799
H	-0.260230	-1.059055	2.071202
O	-1.272524	0.735404	-1.618728
H	-0.299104	0.684280	-1.687946
H	0.919828	-0.116475	1.792721
H	-1.532096	-0.165597	-1.339905
O	1.218300	1.481595	1.156401
H	1.667969	2.113450	1.725699
O	-1.774126	-1.887059	-0.780773
H	-0.822110	-2.097712	-0.709205
H	-2.055613	-1.774229	0.132794
O	0.964698	-2.116662	-0.445663
H	1.481346	-2.928145	-0.427611
H	0.932537	-1.792229	0.486843
O	-1.297756	2.241005	0.617744
H	-1.371001	1.700482	-0.206651
H	-1.248533	3.150957	0.308941

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	0.971162
O1	H3	0.973275
H4	O11	0.988947
O5	H9	0.982736
O5	H6	0.962983
O7	H8	0.977216
O7	H10	0.978224
O11	H12	0.962052
O13	H14	0.977666
O13	H15	0.962585
O16	H17	0.962162
O16	H18	0.987856
O19	H21	0.962182
O19	H20	0.988513

Solvation input


CPCM Dielectric	-0.06649617Eh
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	-534.01029178	Eh
Nuclear Repulsion	392.88242566	Eh
Electronic Energy	-926.89271744	Eh
One Electron Energy	-1518.34379175	Eh
Two Electron Energy	591.45107431	Eh
Potential Energy	-1064.67466413	Eh
Kinetic Energy	530.66437235	Eh
Virial Ratio	2.00630515

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51183	0.11710	0.62893
y	0.21332	-0.10178	0.11155
z	1.98807	0.28449	2.27256
μ [Debye]			6.00021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01029178	Eh
Dispersion correction	-0.00758528	Eh
Final Single Point Energy	-533.95861985	Eh
CPCM Dielectric	-0.06649617	Eh
Nuclear Repulsion	392.88242566	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