/8H2O/8h2O-solo/water CONF22

Title:	/8H2O/8h2O-solo/water CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495709
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16O8
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]

24
/8H2O/8h2O-solo/water CONF22_orca
O	1.238929	1.562061	-1.255801
H	1.504830	1.608167	-0.306810
H	1.704996	2.277305	-1.696206
H	-0.253227	-1.513893	-1.474257
H	-0.554988	1.493071	-1.358969
O	1.952275	1.455095	1.354601
H	2.913934	1.478000	1.318037
O	1.481481	-1.278192	-1.357427
H	1.505709	-0.314884	-1.490729
H	1.732079	0.506447	1.485919
H	1.538878	-1.373717	-0.388235
O	-1.236464	-1.532387	-1.417796
H	-1.527071	-2.201144	-2.045713
O	-1.513506	1.298717	-1.358465
H	-1.552664	0.336208	-1.495865
O	-2.047901	1.249597	1.313188
H	-3.006775	1.268608	1.387201
H	-1.873505	1.324637	0.346221
O	-1.367295	-1.418606	1.395104
H	-1.632887	-0.475436	1.458269
H	-1.430536	-1.608860	0.441598
O	1.300324	-1.197158	1.436706
H	1.681032	-1.803516	2.079822
H	0.317592	-1.307852	1.499208

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	0.986617
O1	H3	0.960598
H4	O12	0.985030
H5	O14	0.978024
O6	H10	0.982682
O6	H7	0.962626
O8	H11	0.975578
O8	H9	0.972789
O12	H13	0.962272
O14	H15	0.973055
O16	H18	0.985429
O16	H17	0.961914
O19	H21	0.974356
O19	H20	0.981885
O22	H24	0.990920
O22	H23	0.962396

Solvation input


CPCM Dielectric	-0.06382915Eh
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	-610.30336186	Eh
Nuclear Repulsion	500.24510334	Eh
Electronic Energy	-1110.54846520	Eh
One Electron Energy	-1838.51576562	Eh
Two Electron Energy	727.96730042	Eh
Potential Energy	-1216.76361470	Eh
Kinetic Energy	606.46025284	Eh
Virial Ratio	2.00633695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.20835	0.26536	1.47371
y	-0.48702	0.00270	-0.48432
z	-0.38349	0.02366	-0.35983
μ [Debye]			4.04765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30336186	Eh
Dispersion correction	-0.00909948	Eh
Final Single Point Energy	-610.24098772	Eh
CPCM Dielectric	-0.06382915	Eh
Nuclear Repulsion	500.24510334	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF22_orca
O	1.234726	1.562768	-1.254820
H	1.506066	1.607446	-0.307467
H	1.712569	2.268598	-1.700786
H	-0.253633	-1.510634	-1.476618
H	-0.558679	1.493616	-1.359646
O	1.948272	1.453381	1.353594
H	2.909908	1.483055	1.325244
O	1.477712	-1.276845	-1.358647
H	1.504908	-0.313189	-1.488702
H	1.736435	0.504060	1.484930
H	1.539570	-1.373279	-0.389734
O	-1.236597	-1.532566	-1.417453
H	-1.526426	-2.200326	-2.046326
O	-1.516811	1.297680	-1.357404
H	-1.552277	0.335291	-1.496231
O	-2.047007	1.250080	1.314319
H	-3.006202	1.266501	1.385320
H	-1.870257	1.327248	0.348118
O	-1.364109	-1.418005	1.395183
H	-1.632179	-0.475511	1.457695
H	-1.430926	-1.608262	0.441890
O	1.301034	-1.197030	1.437966
H	1.681271	-1.803499	2.080968
H	0.317877	-1.308310	1.498197

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	0.986458
O1	H3	0.961985
H4	O12	0.984987
H5	O14	0.977964
O6	H10	0.981496
O6	H7	0.962511
O8	H11	0.975663
O8	H9	0.972773
O12	H13	0.961970
O14	H15	0.972997
O16	H18	0.985261
O16	H17	0.961959
O19	H21	0.974387
O19	H20	0.981868
O22	H24	0.991266
O22	H23	0.962204

Solvation input


CPCM Dielectric	-0.06381263Eh
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	-610.30343270	Eh
Nuclear Repulsion	500.39637302	Eh
Electronic Energy	-1110.69980572	Eh
One Electron Energy	-1838.83107290	Eh
Two Electron Energy	728.13126717	Eh
Potential Energy	-1216.76744808	Eh
Kinetic Energy	606.46401538	Eh
Virial Ratio	2.00633082

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23488	0.26482	1.49970
y	-0.48786	0.00291	-0.48495
z	-0.39006	0.02305	-0.36701
μ [Debye]			4.11346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.3034327	Eh
Dispersion correction	-0.00910239	Eh
Final Single Point Energy	-610.24102636	Eh
CPCM Dielectric	-0.06381263	Eh
Nuclear Repulsion	500.39637302	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF22_orca
O	1.234290	1.559927	-1.254561
H	1.499102	1.607356	-0.305411
H	1.721309	2.259900	-1.701615
H	-0.251845	-1.512595	-1.473873
H	-0.560920	1.492175	-1.360588
O	1.945763	1.453903	1.353228
H	2.907430	1.481022	1.330099
O	1.475230	-1.275721	-1.361342
H	1.499221	-0.311345	-1.488166
H	1.732598	0.505628	1.485174
H	1.537108	-1.372182	-0.392460
O	-1.235505	-1.529510	-1.419883
H	-1.525195	-2.197663	-2.048108
O	-1.519372	1.298286	-1.358842
H	-1.554201	0.335446	-1.495362
O	-2.044025	1.251353	1.313435
H	-3.003005	1.265144	1.388491
H	-1.873072	1.326091	0.346147
O	-1.359689	-1.417429	1.394479
H	-1.626189	-0.474401	1.456677
H	-1.427209	-1.605937	0.440784
O	1.302418	-1.196730	1.439703
H	1.682543	-1.803018	2.082706
H	0.318466	-1.307437	1.498866

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	0.986540
O1	H3	0.962812
H4	O12	0.985286
H5	O14	0.977868
O6	H10	0.980854
O6	H7	0.962327
O8	H11	0.975636
O8	H9	0.972975
O12	H13	0.961777
O14	H15	0.973094
O16	H18	0.985118
O16	H17	0.962012
O19	H21	0.974489
O19	H20	0.981933
O22	H24	0.991926
O22	H23	0.962046

Solvation input


CPCM Dielectric	-0.06379521Eh
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	-610.30343098	Eh
Nuclear Repulsion	500.54849193	Eh
Electronic Energy	-1110.85192292	Eh
One Electron Energy	-1839.12191383	Eh
Two Electron Energy	728.26999091	Eh
Potential Energy	-1216.76716017	Eh
Kinetic Energy	606.46372919	Eh
Virial Ratio	2.00633130

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23016	0.26398	1.49414
y	-0.49940	0.00405	-0.49535
z	-0.37379	0.02243	-0.35136
μ [Debye]			4.09953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30343098	Eh
Dispersion correction	-0.00911045	Eh
Final Single Point Energy	-610.2409673	Eh
CPCM Dielectric	-0.06379521	Eh
Nuclear Repulsion	500.54849193	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF22_orca
O	1.233545	1.556880	-1.254118
H	1.502642	1.603140	-0.305937
H	1.723337	2.253032	-1.703213
H	-0.251928	-1.506273	-1.478500
H	-0.563802	1.492271	-1.362266
O	1.941396	1.454604	1.354638
H	2.903137	1.483446	1.333868
O	1.472306	-1.274804	-1.362462
H	1.496612	-0.309683	-1.486668
H	1.729866	0.505630	1.486272
H	1.535685	-1.372882	-0.393929
O	-1.235575	-1.528924	-1.419380
H	-1.524978	-2.196134	-2.048847
O	-1.522089	1.297816	-1.358992
H	-1.555693	0.334747	-1.495672
O	-2.042669	1.251306	1.313963
H	-3.001789	1.264844	1.387036
H	-1.870218	1.327052	0.346925
O	-1.355603	-1.416631	1.394458
H	-1.622814	-0.473726	1.456223
H	-1.423552	-1.605220	0.440750
O	1.303991	-1.197500	1.440990
H	1.683864	-1.803283	2.084625
H	0.319588	-1.307448	1.499799

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	0.986712
O1	H3	0.962398
H4	O12	0.985682
H5	O14	0.977823
O6	H10	0.981134
O6	H7	0.962398
O8	H11	0.975547
O8	H9	0.973384
O12	H13	0.961848
O14	H15	0.973300
O16	H18	0.985210
O16	H17	0.961995
O19	H21	0.974547
O19	H20	0.981981
O22	H24	0.992268
O22	H23	0.962051

Solvation input


CPCM Dielectric	-0.06379005Eh
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	-610.30351610	Eh
Nuclear Repulsion	500.68237360	Eh
Electronic Energy	-1110.98588970	Eh
One Electron Energy	-1839.38962557	Eh
Two Electron Energy	728.40373587	Eh
Potential Energy	-1216.76722599	Eh
Kinetic Energy	606.46370989	Eh
Virial Ratio	2.00633147

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23968	0.26294	1.50262
y	-0.49607	0.00496	-0.49112
z	-0.38100	0.02167	-0.35932
μ [Debye]			4.12067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.3035161	Eh
Dispersion correction	-0.0091157	Eh
Final Single Point Energy	-610.24099803	Eh
CPCM Dielectric	-0.06379005	Eh
Nuclear Repulsion	500.6823736	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF22_orca
O	1.234039	1.552591	-1.253815
H	1.503137	1.600249	-0.305560
H	1.724656	2.246684	-1.703561
H	-0.252575	-1.508393	-1.475344
H	-0.565995	1.493989	-1.362953
O	1.936067	1.454905	1.356254
H	2.897796	1.489755	1.335079
O	1.469348	-1.273857	-1.362088
H	1.496094	-0.308552	-1.487205
H	1.730015	0.504196	1.488556
H	1.537865	-1.372221	-0.394018
O	-1.236880	-1.525358	-1.421443
H	-1.526736	-2.193723	-2.049693
O	-1.523877	1.298224	-1.360065
H	-1.556788	0.335299	-1.498883
O	-2.040478	1.251251	1.313987
H	-2.999538	1.264356	1.387971
H	-1.868668	1.328057	0.346765
O	-1.352148	-1.415399	1.392907
H	-1.621164	-0.473110	1.456489
H	-1.422384	-1.603845	0.439288
O	1.305804	-1.198037	1.442236
H	1.686045	-1.804058	2.085557
H	0.321628	-1.310745	1.499089

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	0.986850
O1	H3	0.961635
H4	O12	0.985926
H5	O14	0.977686
O6	H10	0.981738
O6	H7	0.962593
O8	H11	0.975464
O8	H9	0.973747
O12	H13	0.961991
O14	H15	0.973436
O16	H18	0.985361
O16	H17	0.961999
O19	H21	0.974594
O19	H20	0.981998
O22	H24	0.992239
O22	H23	0.962136

Solvation input


CPCM Dielectric	-0.06372235Eh
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	-610.30358949	Eh
Nuclear Repulsion	500.83701179	Eh
Electronic Energy	-1111.14060128	Eh
One Electron Energy	-1839.71529038	Eh
Two Electron Energy	728.57468910	Eh
Potential Energy	-1216.76746609	Eh
Kinetic Energy	606.46387660	Eh
Virial Ratio	2.00633131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.24824	0.26162	1.50986
y	-0.50000	0.00495	-0.49505
z	-0.37820	0.02185	-0.35635
μ [Debye]			4.13911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30358949	Eh
Dispersion correction	-0.00911875	Eh
Final Single Point Energy	-610.2410149	Eh
CPCM Dielectric	-0.06372235	Eh
Nuclear Repulsion	500.83701179	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF22_orca
O	1.234039	1.552591	-1.253815
H	1.503137	1.600249	-0.305560
H	1.724656	2.246684	-1.703561
H	-0.252575	-1.508393	-1.475344
H	-0.565995	1.493989	-1.362953
O	1.936067	1.454905	1.356254
H	2.897796	1.489755	1.335079
O	1.469348	-1.273857	-1.362088
H	1.496094	-0.308552	-1.487205
H	1.730015	0.504196	1.488556
H	1.537865	-1.372221	-0.394018
O	-1.236880	-1.525358	-1.421443
H	-1.526736	-2.193723	-2.049693
O	-1.523877	1.298224	-1.360065
H	-1.556788	0.335299	-1.498883
O	-2.040478	1.251251	1.313987
H	-2.999538	1.264356	1.387971
H	-1.868668	1.328057	0.346765
O	-1.352148	-1.415399	1.392907
H	-1.621164	-0.473110	1.456489
H	-1.422384	-1.603845	0.439288
O	1.305804	-1.198037	1.442236
H	1.686045	-1.804058	2.085557
H	0.321628	-1.310745	1.499089

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	0.986850
O1	H3	0.961635
H4	O12	0.985926
H5	O14	0.977686
O6	H10	0.981738
O6	H7	0.962593
O8	H11	0.975464
O8	H9	0.973747
O12	H13	0.961991
O14	H15	0.973436
O16	H18	0.985361
O16	H17	0.961999
O19	H21	0.974594
O19	H20	0.981998
O22	H24	0.992239
O22	H23	0.962136

Solvation input


CPCM Dielectric	-0.06372703Eh
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	-610.30361648	Eh
Nuclear Repulsion	500.83701179	Eh
Electronic Energy	-1111.14062828	Eh
One Electron Energy	-1839.71464664	Eh
Two Electron Energy	728.57401837	Eh
Potential Energy	-1216.76718939	Eh
Kinetic Energy	606.46357291	Eh
Virial Ratio	2.00633186

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.24824	0.26100	1.50924
y	-0.50000	0.00566	-0.49434
z	-0.37820	0.02156	-0.35663
μ [Debye]			4.13726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30361648	Eh
Dispersion correction	-0.00911875	Eh
Final Single Point Energy	-610.2410419	Eh
CPCM Dielectric	-0.06372703	Eh
Nuclear Repulsion	500.83701179	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