/6H2O/6Agua-solo/acidity/water CONF55_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF55_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498928
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
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]

17
/6H2O/6Agua-solo/acidity/water CONF55_orca
O	0.105067	-0.358531	1.439606
H	-0.479033	0.660435	2.531631
H	1.019205	-0.510529	1.696011
H	0.158073	0.593506	0.362089
H	-0.398273	-1.634850	0.739659
H	1.748446	0.142799	-2.754101
O	-0.922680	-0.824675	-2.078410
H	-0.874228	-1.484931	-1.361731
O	-0.820182	1.350094	3.171445
H	-0.559306	2.182520	2.770712
H	-0.623821	-0.013534	-1.633696
H	1.444747	1.160868	-1.669645
O	-0.729124	-2.441464	0.214713
H	-1.660657	-2.510486	0.443224
O	0.164996	1.249906	-0.454878
H	-0.435885	1.968011	-0.240052
O	2.097493	0.947751	-2.363397

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961507
H2	O9	1.000687
H4	O15	1.048019
H5	O13	1.017672
H6	O17	0.960433
O7	H11	0.972130
O7	H8	0.975661
O9	H10	0.959988
H12	O17	0.976109
O13	H14	0.961631
O15	H16	0.960668

Solvation input


CPCM Dielectric	-0.12963152Eh
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	-457.21732075	Eh
Nuclear Repulsion	273.82083350	Eh
Electronic Energy	-731.03815425	Eh
One Electron Energy	-1186.69154884	Eh
Two Electron Energy	455.65339459	Eh
Potential Energy	-911.71683834	Eh
Kinetic Energy	454.49951759	Eh
Virial Ratio	2.00597977

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39429	0.04214	-0.35215
y	0.58379	0.07546	0.65925
z	0.85206	-0.44345	0.40861
μ [Debye]			2.16512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21732075	Eh
Dispersion correction	-0.00522407	Eh
Final Single Point Energy	-457.17981452	Eh
CPCM Dielectric	-0.12963152	Eh
Nuclear Repulsion	273.8208335	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF55_orca
O	0.102286	-0.358739	1.440149
H	-0.468105	0.661536	2.538640
H	1.016339	-0.510245	1.696934
H	0.159454	0.590518	0.360108
H	-0.385221	-1.641073	0.735270
H	1.745864	0.145789	-2.758904
O	-0.934035	-0.822905	-2.077842
H	-0.873273	-1.484601	-1.363599
O	-0.836696	1.350979	3.163812
H	-0.562798	2.183577	2.771922
H	-0.620672	-0.014096	-1.638839
H	1.446100	1.157015	-1.666883
O	-0.730485	-2.443147	0.212932
H	-1.659390	-2.506178	0.452378
O	0.161918	1.246342	-0.457169
H	-0.424021	1.974843	-0.232593
O	2.097562	0.947281	-2.363150

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961450
H2	O9	1.001015
H4	O15	1.047880
H5	O13	1.017530
H6	O17	0.960574
O7	H11	0.972158
O7	H8	0.975539
O9	H10	0.960113
H12	O17	0.976309
O13	H14	0.961339
O15	H16	0.961495

Solvation input


CPCM Dielectric	-0.12969356Eh
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	-457.21728855	Eh
Nuclear Repulsion	273.77788111	Eh
Electronic Energy	-730.99516966	Eh
One Electron Energy	-1186.60952170	Eh
Two Electron Energy	455.61435204	Eh
Potential Energy	-911.71488764	Eh
Kinetic Energy	454.49759909	Eh
Virial Ratio	2.00598395

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31093	0.04002	-0.27090
y	0.59158	0.07581	0.66739
z	0.87668	-0.44427	0.43242
μ [Debye]			2.13538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21728855	Eh
Dispersion correction	-0.00522177	Eh
Final Single Point Energy	-457.17977895	Eh
CPCM Dielectric	-0.12969356	Eh
Nuclear Repulsion	273.77788111	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF55_orca
O	0.104207	-0.358707	1.441184
H	-0.479191	0.662194	2.532926
H	1.018103	-0.509270	1.699064
H	0.159862	0.589822	0.360128
H	-0.384777	-1.640996	0.735095
H	1.744444	0.147284	-2.761699
O	-0.932633	-0.822999	-2.079091
H	-0.878375	-1.483724	-1.363630
O	-0.831480	1.350876	3.167384
H	-0.565794	2.183893	2.771103
H	-0.623906	-0.013425	-1.638510
H	1.446513	1.155296	-1.666177
O	-0.728379	-2.443460	0.212917
H	-1.656748	-2.508870	0.453383
O	0.161685	1.244333	-0.458090
H	-0.416763	1.978236	-0.230101
O	2.098064	0.946411	-2.362723

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961445
H2	O9	1.000464
H4	O15	1.047792
H5	O13	1.017193
H6	O17	0.960642
O7	H11	0.972026
O7	H8	0.975390
O9	H10	0.959971
H12	O17	0.976385
O13	H14	0.961234
O15	H16	0.961870

Solvation input


CPCM Dielectric	-0.12971033Eh
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	-457.21731859	Eh
Nuclear Repulsion	273.75739886	Eh
Electronic Energy	-730.97471745	Eh
One Electron Energy	-1186.56809499	Eh
Two Electron Energy	455.59337755	Eh
Potential Energy	-911.71485463	Eh
Kinetic Energy	454.49753604	Eh
Virial Ratio	2.00598415

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33690	0.03841	-0.29849
y	0.59957	0.07629	0.67586
z	0.86990	-0.44463	0.42526
μ [Debye]			2.16686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21731859	Eh
Dispersion correction	-0.00522082	Eh
Final Single Point Energy	-457.17981215	Eh
CPCM Dielectric	-0.12971033	Eh
Nuclear Repulsion	273.75739886	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF55_orca
O	0.113928	-0.358201	1.444620
H	-0.480745	0.662637	2.532168
H	1.028327	-0.511018	1.699350
H	0.159822	0.590864	0.363170
H	-0.401564	-1.632595	0.740577
H	1.742876	0.147994	-2.764741
O	-0.936107	-0.820770	-2.078461
H	-0.882988	-1.482739	-1.364121
O	-0.847126	1.351308	3.159048
H	-0.563320	2.184191	2.774278
H	-0.633519	-0.010627	-1.634688
H	1.447085	1.153620	-1.666516
O	-0.720716	-2.442290	0.215841
H	-1.650617	-2.523227	0.445760
O	0.165845	1.241212	-0.458126
H	-0.404379	1.981102	-0.231046
O	2.098024	0.945428	-2.363972

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961440
H2	O9	1.000740
H4	O15	1.047624
H5	O13	1.016274
H6	O17	0.960545
O7	H11	0.972021
O7	H8	0.975349
O9	H10	0.960358
H12	O17	0.976479
O13	H14	0.961317
O15	H16	0.961331

Solvation input


CPCM Dielectric	-0.12988061Eh
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	-457.21726325	Eh
Nuclear Repulsion	273.74369317	Eh
Electronic Energy	-730.96095642	Eh
One Electron Energy	-1186.55512663	Eh
Two Electron Energy	455.59417021	Eh
Potential Energy	-911.71593607	Eh
Kinetic Energy	454.49867281	Eh
Virial Ratio	2.00598151

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34259	0.03730	-0.30528
y	0.59901	0.07445	0.67346
z	0.87614	-0.44668	0.42946
μ [Debye]			2.17348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21726325	Eh
Dispersion correction	-0.00521771	Eh
Final Single Point Energy	-457.17979943	Eh
CPCM Dielectric	-0.12988061	Eh
Nuclear Repulsion	273.74369317	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF55_orca
O	0.112906	-0.358512	1.445187
H	-0.486463	0.663070	2.529541
H	1.026917	-0.509758	1.702171
H	0.163117	0.588396	0.362148
H	-0.392098	-1.637174	0.738808
H	1.741854	0.149350	-2.767022
O	-0.942103	-0.819059	-2.078036
H	-0.882821	-1.482341	-1.365455
O	-0.848820	1.351605	3.158543
H	-0.565474	2.184466	2.773757
H	-0.634979	-0.009910	-1.635432
H	1.447550	1.152438	-1.665965
O	-0.721109	-2.442997	0.214402
H	-1.649706	-2.519355	0.450923
O	0.166057	1.239045	-0.458932
H	-0.398104	1.982341	-0.227291
O	2.098101	0.945287	-2.364214

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961422
H2	O9	1.000513
H4	O15	1.047628
H5	O13	1.016170
H6	O17	0.960563
O7	H11	0.972083
O7	H8	0.975310
O9	H10	0.960210
H12	O17	0.976565
O13	H14	0.961283
O15	H16	0.961470

Solvation input


CPCM Dielectric	-0.12981176Eh
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	-457.21727781	Eh
Nuclear Repulsion	273.72494160	Eh
Electronic Energy	-730.94221941	Eh
One Electron Energy	-1186.51513122	Eh
Two Electron Energy	455.57291181	Eh
Potential Energy	-911.71589525	Eh
Kinetic Energy	454.49861745	Eh
Virial Ratio	2.00598167

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32160	0.03742	-0.28418
y	0.60215	0.07447	0.67663
z	0.88089	-0.44664	0.43425
μ [Debye]			2.16747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21727781	Eh
Dispersion correction	-0.00521724	Eh
Final Single Point Energy	-457.17981166	Eh
CPCM Dielectric	-0.12981176	Eh
Nuclear Repulsion	273.7249416	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF55_orca
O	0.112906	-0.358512	1.445187
H	-0.486463	0.663070	2.529541
H	1.026917	-0.509758	1.702171
H	0.163117	0.588396	0.362148
H	-0.392098	-1.637174	0.738808
H	1.741854	0.149350	-2.767022
O	-0.942103	-0.819059	-2.078036
H	-0.882821	-1.482341	-1.365455
O	-0.848820	1.351605	3.158543
H	-0.565474	2.184466	2.773757
H	-0.634979	-0.009910	-1.635432
H	1.447550	1.152438	-1.665965
O	-0.721109	-2.442997	0.214402
H	-1.649706	-2.519355	0.450923
O	0.166057	1.239045	-0.458932
H	-0.398104	1.982341	-0.227291
O	2.098101	0.945287	-2.364214

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961422
H2	O9	1.000513
H4	O15	1.047628
H5	O13	1.016170
H6	O17	0.960563
O7	H11	0.972083
O7	H8	0.975310
O9	H10	0.960210
H12	O17	0.976565
O13	H14	0.961283
O15	H16	0.961470

Solvation input


CPCM Dielectric	-0.12983012Eh
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	-457.21728589	Eh
Nuclear Repulsion	273.72494160	Eh
Electronic Energy	-730.94222748	Eh
One Electron Energy	-1186.51470867	Eh
Two Electron Energy	455.57248119	Eh
Potential Energy	-911.71545277	Eh
Kinetic Energy	454.49816688	Eh
Virial Ratio	2.00598268

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32160	0.03674	-0.28486
y	0.60215	0.07474	0.67689
z	0.88089	-0.44634	0.43456
μ [Debye]			2.16898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21728589	Eh
Dispersion correction	-0.00521724	Eh
Final Single Point Energy	-457.17981974	Eh
CPCM Dielectric	-0.12983012	Eh
Nuclear Repulsion	273.7249416	Eh

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