/6H2O/6Agua-solo/acidity/water CONF45_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF45_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498910
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 )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF45_orca
O	0.775237	-0.012878	-0.579459
H	2.741486	-0.316646	1.694986
H	1.288749	-0.041140	-1.392756
H	-0.490670	0.890593	-1.005281
H	-0.069335	-1.348327	-0.460240
H	1.197854	1.363486	0.279491
O	-2.858244	-0.467001	0.154956
H	-2.449115	0.278137	-0.313797
O	2.552417	-1.073597	1.134354
H	1.898464	-0.717742	0.486939
H	-2.187264	-1.160293	0.076163
H	0.743467	2.096952	1.548103
O	-0.653799	-2.160241	-0.352472
H	-0.907762	-2.396473	-1.249752
O	-1.298924	1.446698	-1.216319
H	-1.211214	2.209503	-0.639239
O	1.402512	2.149828	0.851379

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	0.962261
H2	O9	0.960745
H4	O15	1.003526
H5	O13	1.006189
H6	O17	0.993617
O7	H8	0.970745
O7	H11	0.968027
O9	H10	0.986627
H12	O17	0.960500
O13	H14	0.961984
O15	H16	0.960513

Solvation input


CPCM Dielectric	-0.13404974Eh
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	-457.22113949	Eh
Nuclear Repulsion	278.82271000	Eh
Electronic Energy	-736.04384949	Eh
One Electron Energy	-1196.71615078	Eh
Two Electron Energy	460.67230130	Eh
Potential Energy	-911.73043857	Eh
Kinetic Energy	454.50929908	Eh
Virial Ratio	2.00596652

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.59049	-0.19103	0.39945
y	0.90145	0.00268	0.90413
z	-0.80787	0.06602	-0.74185
μ [Debye]			3.14130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22113949	Eh
Dispersion correction	-0.00549432	Eh
Final Single Point Energy	-457.18273209	Eh
CPCM Dielectric	-0.13404974	Eh
Nuclear Repulsion	278.82271	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF45_orca
O	0.776105	-0.010172	-0.579098
H	2.740412	-0.315713	1.699060
H	1.289935	-0.042640	-1.392031
H	-0.499386	0.881869	-1.004675
H	-0.076739	-1.345204	-0.468759
H	1.215294	1.352788	0.291913
O	-2.870341	-0.471714	0.142017
H	-2.452244	0.285298	-0.304310
O	2.565977	-1.067071	1.126704
H	1.886002	-0.720009	0.497994
H	-2.185227	-1.158280	0.072424
H	0.748897	2.105603	1.545603
O	-0.650124	-2.166106	-0.355080
H	-0.907541	-2.404654	-1.249970
O	-1.299750	1.450436	-1.215946
H	-1.206983	2.206797	-0.629668
O	1.399546	2.159620	0.840923

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	0.962255
H2	O9	0.960499
H4	O15	1.004234
H5	O13	1.007757
H6	O17	0.993146
O7	H8	0.973180
O7	H11	0.972418
O9	H10	0.988986
H12	O17	0.960643
O13	H14	0.961248
O15	H16	0.961462

Solvation input


CPCM Dielectric	-0.13391617Eh
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	-457.22107777	Eh
Nuclear Repulsion	278.44363010	Eh
Electronic Energy	-735.66470787	Eh
One Electron Energy	-1195.93787175	Eh
Two Electron Energy	460.27316388	Eh
Potential Energy	-911.71210991	Eh
Kinetic Energy	454.49103214	Eh
Virial Ratio	2.00600682

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.58519	-0.19114	0.39405
y	0.87243	0.00080	0.87323
z	-0.72946	0.06510	-0.66436
μ [Debye]			2.96333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22107777	Eh
Dispersion correction	-0.00548798	Eh
Final Single Point Energy	-457.18272996	Eh
CPCM Dielectric	-0.13391617	Eh
Nuclear Repulsion	278.4436301	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF45_orca
O	0.775737	-0.012478	-0.576520
H	2.742825	-0.313882	1.700057
H	1.287859	-0.046804	-1.390438
H	-0.498989	0.882260	-1.000267
H	-0.077720	-1.348974	-0.466326
H	1.204713	1.358781	0.287157
O	-2.872147	-0.469696	0.147242
H	-2.459389	0.283893	-0.310973
O	2.557991	-1.068218	1.135752
H	1.900076	-0.713020	0.488116
H	-2.191152	-1.161260	0.060704
H	0.754939	2.118319	1.542969
O	-0.652024	-2.170582	-0.356915
H	-0.904211	-2.407536	-1.253346
O	-1.299374	1.451178	-1.211506
H	-1.207267	2.205511	-0.621777
O	1.412100	2.153397	0.843020

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	0.962242
H2	O9	0.960014
H4	O15	1.004443
H5	O13	1.008383
H6	O17	0.991669
O7	H8	0.973769
O7	H11	0.974425
O9	H10	0.989166
H12	O17	0.960739
O13	H14	0.960903
O15	H16	0.961916

Solvation input


CPCM Dielectric	-0.13426094Eh
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	-457.22110188	Eh
Nuclear Repulsion	278.35313852	Eh
Electronic Energy	-735.57424040	Eh
One Electron Energy	-1195.76633309	Eh
Two Electron Energy	460.19209269	Eh
Potential Energy	-911.70565635	Eh
Kinetic Energy	454.48455447	Eh
Virial Ratio	2.00602121

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.58323	-0.19561	0.38762
y	0.89959	0.00419	0.90378
z	-0.78090	0.06392	-0.71697
μ [Debye]			3.09339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22110188	Eh
Dispersion correction	-0.00548298	Eh
Final Single Point Energy	-457.18277956	Eh
CPCM Dielectric	-0.13426094	Eh
Nuclear Repulsion	278.35313852	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF45_orca
O	0.774465	-0.015942	-0.574305
H	2.741142	-0.312984	1.702402
H	1.285316	-0.051175	-1.388982
H	-0.493726	0.888423	-0.995755
H	-0.075878	-1.354266	-0.460957
H	1.205690	1.360802	0.284212
O	-2.877066	-0.472753	0.141012
H	-2.461139	0.281447	-0.312812
O	2.565516	-1.064435	1.130904
H	1.894569	-0.714455	0.493559
H	-2.194605	-1.162418	0.058761
H	0.760567	2.124796	1.539910
O	-0.657755	-2.171001	-0.359218
H	-0.900764	-2.406386	-1.258876
O	-1.298850	1.450515	-1.205588
H	-1.210173	2.205326	-0.616332
O	1.416743	2.155412	0.838931

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	0.962242
H2	O9	0.960278
H4	O15	1.004093
H5	O13	1.007962
H6	O17	0.991797
O7	H8	0.973534
O7	H11	0.973733
O9	H10	0.989376
H12	O17	0.960664
O13	H14	0.961168
O15	H16	0.961679

Solvation input


CPCM Dielectric	-0.13415161Eh
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	-457.22113154	Eh
Nuclear Repulsion	278.30616858	Eh
Electronic Energy	-735.52730012	Eh
One Electron Energy	-1195.66938230	Eh
Two Electron Energy	460.14208218	Eh
Potential Energy	-911.70566623	Eh
Kinetic Energy	454.48453469	Eh
Virial Ratio	2.00602132

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.58147	-0.19592	0.38556
y	0.90390	0.00539	0.90929
z	-0.75874	0.06390	-0.69484
μ [Debye]			3.06943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22113154	Eh
Dispersion correction	-0.00548087	Eh
Final Single Point Energy	-457.18279476	Eh
CPCM Dielectric	-0.13415161	Eh
Nuclear Repulsion	278.30616858	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF45_orca
O	0.774465	-0.015942	-0.574305
H	2.741142	-0.312984	1.702402
H	1.285316	-0.051175	-1.388982
H	-0.493726	0.888423	-0.995755
H	-0.075878	-1.354266	-0.460957
H	1.205690	1.360802	0.284212
O	-2.877066	-0.472753	0.141012
H	-2.461139	0.281447	-0.312812
O	2.565516	-1.064435	1.130904
H	1.894569	-0.714455	0.493559
H	-2.194605	-1.162418	0.058761
H	0.760567	2.124796	1.539910
O	-0.657755	-2.171001	-0.359218
H	-0.900764	-2.406386	-1.258876
O	-1.298850	1.450515	-1.205588
H	-1.210173	2.205326	-0.616332
O	1.416743	2.155412	0.838931

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	0.962242
H2	O9	0.960278
H4	O15	1.004093
H5	O13	1.007962
H6	O17	0.991797
O7	H8	0.973534
O7	H11	0.973733
O9	H10	0.989376
H12	O17	0.960664
O13	H14	0.961168
O15	H16	0.961679

Solvation input


CPCM Dielectric	-0.13415166Eh
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	-457.22113178	Eh
Nuclear Repulsion	278.30616858	Eh
Electronic Energy	-735.52730036	Eh
One Electron Energy	-1195.66924653	Eh
Two Electron Energy	460.14194617	Eh
Potential Energy	-911.70563009	Eh
Kinetic Energy	454.48449832	Eh
Virial Ratio	2.00602140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.58147	-0.19585	0.38563
y	0.90390	0.00550	0.90939
z	-0.75874	0.06398	-0.69476
μ [Debye]			3.06958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22113178	Eh
Dispersion correction	-0.00548087	Eh
Final Single Point Energy	-457.182795	Eh
CPCM Dielectric	-0.13415166	Eh
Nuclear Repulsion	278.30616858	Eh

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