/6H2O/6Agua-solo/water CONF24

Title:	/6H2O/6Agua-solo/water CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498744
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF24_orca
O	-0.866010	-1.526905	0.621509
H	-1.191445	-2.350922	0.997489
H	0.112354	-1.529175	0.760882
H	0.661300	2.924642	0.797571
H	-1.362440	0.001976	1.344136
H	1.064321	1.276008	-0.692272
O	-0.774327	-0.864932	-2.086844
H	-0.894823	-1.194711	-1.176168
O	1.810718	-1.292287	0.805697
H	2.173952	-2.071934	0.374315
H	-1.355379	-0.101394	-2.137873
H	1.812272	-0.600219	0.103429
O	-1.563675	0.905179	1.667770
H	-2.444349	1.092021	1.327811
O	0.088235	2.473083	0.173191
H	-0.507484	1.924641	0.731133
O	1.532269	0.558300	-1.171534
H	0.809933	0.069861	-1.607075

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	0.962431
O1	H3	0.988244
H4	O15	0.960291
H5	O13	0.980311
H6	O17	0.981719
O7	H11	0.960841
O7	H8	0.976014
O9	H10	0.962226
O9	H12	0.985972
O13	H14	0.962325
O15	H16	0.983346
O17	H18	0.974699

Solvation input


CPCM Dielectric	-0.05790654Eh
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	-457.71763073	Eh
Nuclear Repulsion	296.12410150	Eh
Electronic Energy	-753.84173222	Eh
One Electron Energy	-1220.53665775	Eh
Two Electron Energy	466.69492553	Eh
Potential Energy	-912.59648626	Eh
Kinetic Energy	454.87885553	Eh
Virial Ratio	2.00624073

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31197	-0.19361	-1.50558
y	-0.88570	-0.18646	-1.07216
z	0.66905	0.18026	0.84931
μ [Debye]			5.17031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71763073	Eh
Dispersion correction	-0.00585953	Eh
Final Single Point Energy	-457.67613623	Eh
CPCM Dielectric	-0.05790654	Eh
Nuclear Repulsion	296.1241015	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF24_orca
O	-0.866064	-1.525507	0.622283
H	-1.191236	-2.349592	0.998200
H	0.112567	-1.527590	0.760920
H	0.668466	2.914021	0.802071
H	-1.363897	0.003223	1.345554
H	1.061726	1.275987	-0.691896
O	-0.769111	-0.866062	-2.085768
H	-0.893472	-1.193468	-1.174767
O	1.809016	-1.290618	0.803403
H	2.175532	-2.069755	0.373554
H	-1.357708	-0.107274	-2.143184
H	1.810738	-0.598449	0.100667
O	-1.564983	0.906331	1.669327
H	-2.444724	1.094243	1.328074
O	0.087097	2.474741	0.174529
H	-0.510248	1.924603	0.729377
O	1.531012	0.558343	-1.170016
H	0.810707	0.070057	-1.609162

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	0.962375
O1	H3	0.988404
H4	O15	0.961647
H5	O13	0.980239
H6	O17	0.981754
O7	H11	0.962030
O7	H8	0.976004
O9	H10	0.962371
O9	H12	0.986377
O13	H14	0.962138
O15	H16	0.983529
O17	H18	0.974737

Solvation input


CPCM Dielectric	-0.05785327Eh
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	-457.71771360	Eh
Nuclear Repulsion	296.19170731	Eh
Electronic Energy	-753.90942092	Eh
One Electron Energy	-1220.67778910	Eh
Two Electron Energy	466.76836818	Eh
Potential Energy	-912.59104439	Eh
Kinetic Energy	454.87333079	Eh
Virial Ratio	2.00625313

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31137	-0.19406	-1.50543
y	-0.89766	-0.18571	-1.08337
z	0.65914	0.17774	0.83688
μ [Debye]			5.17204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7177136	Eh
Dispersion correction	-0.00586139	Eh
Final Single Point Energy	-457.67615754	Eh
CPCM Dielectric	-0.05785327	Eh
Nuclear Repulsion	296.19170731	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF24_orca
O	-0.866016	-1.521827	0.622792
H	-1.190961	-2.346015	0.998611
H	0.113151	-1.523589	0.760690
H	0.674941	2.903919	0.804964
H	-1.367106	0.005637	1.348365
H	1.060993	1.274289	-0.690127
O	-0.764408	-0.870321	-2.087863
H	-0.886645	-1.195147	-1.175438
O	1.806877	-1.286950	0.799319
H	2.175010	-2.065769	0.370149
H	-1.355064	-0.112475	-2.145831
H	1.807201	-0.594171	0.096001
O	-1.568798	0.908498	1.672193
H	-2.447291	1.097452	1.328630
O	0.087065	2.472245	0.177041
H	-0.509987	1.922204	0.732454
O	1.528752	0.557252	-1.170679
H	0.807698	0.068006	-1.608100

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	0.962349
O1	H3	0.988831
H4	O15	0.962407
H5	O13	0.980154
H6	O17	0.981769
O7	H11	0.962583
O7	H8	0.976203
O9	H10	0.962428
O9	H12	0.987218
O13	H14	0.962023
O15	H16	0.983616
O17	H18	0.974996

Solvation input


CPCM Dielectric	-0.05790608Eh
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	-457.71771357	Eh
Nuclear Repulsion	296.31011862	Eh
Electronic Energy	-754.02783218	Eh
One Electron Energy	-1220.90846066	Eh
Two Electron Energy	466.88062848	Eh
Potential Energy	-912.58866477	Eh
Kinetic Energy	454.87095121	Eh
Virial Ratio	2.00625840

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30265	-0.19421	-1.49685
y	-0.90183	-0.18371	-1.08554
z	0.66153	0.17540	0.83693
μ [Debye]			5.15892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71771357	Eh
Dispersion correction	-0.00586707	Eh
Final Single Point Energy	-457.67606477	Eh
CPCM Dielectric	-0.05790608	Eh
Nuclear Repulsion	296.31011862	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF24_orca
O	-0.866013	-1.517920	0.623013
H	-1.190520	-2.342102	0.999206
H	0.113647	-1.519233	0.760074
H	0.675786	2.899438	0.809926
H	-1.370114	0.007999	1.350397
H	1.058924	1.273578	-0.692551
O	-0.757143	-0.874032	-2.087898
H	-0.886243	-1.198861	-1.176274
O	1.804976	-1.283868	0.795886
H	2.172028	-2.063151	0.366730
H	-1.349839	-0.118200	-2.150397
H	1.805184	-0.590724	0.092032
O	-1.571029	0.910590	1.675302
H	-2.450242	1.100210	1.333918
O	0.090724	2.467218	0.180380
H	-0.510368	1.920497	0.734819
O	1.527630	0.555131	-1.170026
H	0.808018	0.066674	-1.611357

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	0.962342
O1	H3	0.989202
H4	O15	0.961998
H5	O13	0.980102
H6	O17	0.981750
O7	H11	0.962537
O7	H8	0.976340
O9	H10	0.962385
O9	H12	0.987856
O13	H14	0.962037
O15	H16	0.983676
O17	H18	0.975297

Solvation input


CPCM Dielectric	-0.05767916Eh
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	-457.71794805	Eh
Nuclear Repulsion	296.49472540	Eh
Electronic Energy	-754.21267345	Eh
One Electron Energy	-1221.29272715	Eh
Two Electron Energy	467.08005370	Eh
Potential Energy	-912.59308410	Eh
Kinetic Energy	454.87513605	Eh
Virial Ratio	2.00624965

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31682	-0.19650	-1.51332
y	-0.89738	-0.18024	-1.07762
z	0.65191	0.17228	0.82420
μ [Debye]			5.16598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71794805	Eh
Dispersion correction	-0.00587088	Eh
Final Single Point Energy	-457.67619717	Eh
CPCM Dielectric	-0.05767916	Eh
Nuclear Repulsion	296.4947254	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF24_orca
O	-0.866506	-1.516081	0.622823
H	-1.190922	-2.340517	0.998566
H	0.113134	-1.517623	0.759793
H	0.677549	2.897389	0.810800
H	-1.370102	0.008705	1.352188
H	1.056593	1.272207	-0.691587
O	-0.756574	-0.876114	-2.088895
H	-0.883957	-1.200285	-1.176863
O	1.804191	-1.281887	0.795029
H	2.171095	-2.062473	0.368225
H	-1.348390	-0.120288	-2.150886
H	1.805427	-0.590958	0.088980
O	-1.572171	0.911269	1.676684
H	-2.450725	1.100559	1.333126
O	0.090232	2.467609	0.182356
H	-0.508685	1.918849	0.737129
O	1.527110	0.556750	-1.172156
H	0.808106	0.066134	-1.612130

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	0.962353
O1	H3	0.989170
H4	O15	0.961558
H5	O13	0.980179
H6	O17	0.981943
O7	H11	0.961957
O7	H8	0.976276
O9	H10	0.962338
O9	H12	0.987871
O13	H14	0.962143
O15	H16	0.983673
O17	H18	0.975319

Solvation input


CPCM Dielectric	-0.05778359Eh
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	-457.71788170	Eh
Nuclear Repulsion	296.48588435	Eh
Electronic Energy	-754.20376605	Eh
One Electron Energy	-1221.26370072	Eh
Two Electron Energy	467.05993467	Eh
Potential Energy	-912.59247075	Eh
Kinetic Energy	454.87458905	Eh
Virial Ratio	2.00625072

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30967	-0.19618	-1.50585
y	-0.90843	-0.18012	-1.08855
z	0.65395	0.17219	0.82614
μ [Debye]			5.16869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7178817	Eh
Dispersion correction	-0.00587164	Eh
Final Single Point Energy	-457.6761339	Eh
CPCM Dielectric	-0.05778359	Eh
Nuclear Repulsion	296.48588435	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF24_orca
O	-0.867338	-1.512540	0.622987
H	-1.190915	-2.337301	0.998716
H	0.112487	-1.513659	0.759361
H	0.684986	2.886693	0.816243
H	-1.371916	0.010531	1.353887
H	1.054717	1.271992	-0.692462
O	-0.752205	-0.881907	-2.090616
H	-0.879067	-1.201952	-1.177034
O	1.802530	-1.279864	0.793465
H	2.170277	-2.058587	0.364201
H	-1.347141	-0.129468	-2.157512
H	1.802236	-0.586971	0.088931
O	-1.573804	0.912739	1.679710
H	-2.451981	1.103084	1.335447
O	0.091694	2.467218	0.186595
H	-0.510928	1.919961	0.739046
O	1.525550	0.557163	-1.174336
H	0.806214	0.066115	-1.613443

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	0.962344
O1	H3	0.989271
H4	O15	0.961463
H5	O13	0.980254
H6	O17	0.982276
O7	H11	0.961555
O7	H8	0.976296
O9	H10	0.962245
O9	H12	0.988164
O13	H14	0.962259
O15	H16	0.983791
O17	H18	0.975391

Solvation input


CPCM Dielectric	-0.05779601Eh
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	-457.71794672	Eh
Nuclear Repulsion	296.50904565	Eh
Electronic Energy	-754.22699237	Eh
One Electron Energy	-1221.30321446	Eh
Two Electron Energy	467.07622210	Eh
Potential Energy	-912.59312743	Eh
Kinetic Energy	454.87518072	Eh
Virial Ratio	2.00624955

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31004	-0.19626	-1.50630
y	-0.91158	-0.17999	-1.09157
z	0.64905	0.17176	0.82081
μ [Debye]			5.16817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71794672	Eh
Dispersion correction	-0.00587308	Eh
Final Single Point Energy	-457.67616489	Eh
CPCM Dielectric	-0.05779601	Eh
Nuclear Repulsion	296.50904565	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF24_orca
O	-0.867437	-1.514051	0.622589
H	-1.190984	-2.338555	0.998895
H	0.112318	-1.514822	0.759343
H	0.682322	2.892071	0.813333
H	-1.372002	0.009490	1.353053
H	1.057017	1.273725	-0.693275
O	-0.753172	-0.880502	-2.090387
H	-0.881712	-1.202251	-1.177582
O	1.802997	-1.280156	0.794438
H	2.170686	-2.060001	0.366859
H	-1.347907	-0.127024	-2.156762
H	1.803219	-0.588748	0.088772
O	-1.573168	0.911678	1.679263
H	-2.451074	1.102758	1.335127
O	0.091159	2.466162	0.185504
H	-0.508767	1.918884	0.740674
O	1.526022	0.556998	-1.173571
H	0.805881	0.067595	-1.613089

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	0.962339
O1	H3	0.989253
H4	O15	0.961791
H5	O13	0.980216
H6	O17	0.982012
O7	H11	0.962208
O7	H8	0.976349
O9	H10	0.962381
O9	H12	0.987932
O13	H14	0.962112
O15	H16	0.983686
O17	H18	0.975343

Solvation input


CPCM Dielectric	-0.05774367Eh
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	-457.71793633	Eh
Nuclear Repulsion	296.49493271	Eh
Electronic Energy	-754.21286904	Eh
One Electron Energy	-1221.28418354	Eh
Two Electron Energy	467.07131450	Eh
Potential Energy	-912.59171324	Eh
Kinetic Energy	454.87377691	Eh
Virial Ratio	2.00625263

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30998	-0.19682	-1.50680
y	-0.90489	-0.17966	-1.08455
z	0.64897	0.17148	0.82045
μ [Debye]			5.15918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71793633	Eh
Dispersion correction	-0.00587117	Eh
Final Single Point Energy	-457.67616661	Eh
CPCM Dielectric	-0.05774367	Eh
Nuclear Repulsion	296.49493271	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF24_orca
O	-0.867437	-1.514051	0.622589
H	-1.190984	-2.338555	0.998895
H	0.112318	-1.514822	0.759343
H	0.682322	2.892071	0.813333
H	-1.372002	0.009490	1.353053
H	1.057017	1.273725	-0.693275
O	-0.753172	-0.880502	-2.090387
H	-0.881712	-1.202251	-1.177582
O	1.802997	-1.280156	0.794438
H	2.170686	-2.060001	0.366859
H	-1.347907	-0.127024	-2.156762
H	1.803219	-0.588748	0.088772
O	-1.573168	0.911678	1.679263
H	-2.451074	1.102758	1.335127
O	0.091159	2.466162	0.185504
H	-0.508767	1.918884	0.740674
O	1.526022	0.556998	-1.173571
H	0.805881	0.067595	-1.613089

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	0.962339
O1	H3	0.989253
H4	O15	0.961791
H5	O13	0.980216
H6	O17	0.982012
O7	H11	0.962208
O7	H8	0.976349
O9	H10	0.962381
O9	H12	0.987932
O13	H14	0.962112
O15	H16	0.983686
O17	H18	0.975343

Solvation input


CPCM Dielectric	-0.05774936Eh
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	-457.71797239	Eh
Nuclear Repulsion	296.49493271	Eh
Electronic Energy	-754.21290510	Eh
One Electron Energy	-1221.28432732	Eh
Two Electron Energy	467.07142223	Eh
Potential Energy	-912.59215785	Eh
Kinetic Energy	454.87418547	Eh
Virial Ratio	2.00625181

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30998	-0.19691	-1.50688
y	-0.90489	-0.17958	-1.08447
z	0.64897	0.17160	0.82056
μ [Debye]			5.15935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71797239	Eh
Dispersion correction	-0.00587117	Eh
Final Single Point Energy	-457.67620267	Eh
CPCM Dielectric	-0.05774936	Eh
Nuclear Repulsion	296.49493271	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