/6H2O/6Agua-solo/acidity/water CONF17_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498862
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF17_orca
O	0.632655	0.537982	-0.736992
H	0.897810	1.767246	0.386377
H	1.035821	0.897269	-1.532633
H	-0.891068	1.013119	-0.589722
H	0.246130	-0.982289	-1.137139
H	1.758120	-0.254910	0.209654
O	-2.272528	-1.441379	0.362952
H	-2.253346	-0.485015	0.188151
O	1.074757	2.459814	1.070731
H	1.491956	1.969720	1.781593
H	-1.537372	-1.765443	-0.182730
H	1.742484	-1.280420	1.350706
O	-0.008660	-1.937341	-1.307486
H	0.609342	-2.435687	-0.765436
O	-1.844844	1.267484	-0.403336
H	-1.790857	1.782925	0.406625
O	2.353423	-0.764104	0.819075

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	0.961600
H2	O9	0.989596
H4	O15	1.004555
H5	O13	1.003026
H6	O17	0.992501
O7	H8	0.972397
O7	H11	0.971206
O9	H10	0.958943
H12	O17	0.960448
O13	H14	0.961298
O15	H16	0.961577

Solvation input


CPCM Dielectric	-0.12915577Eh
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	-457.22121908	Eh
Nuclear Repulsion	281.69213769	Eh
Electronic Energy	-738.91335677	Eh
One Electron Energy	-1202.35414115	Eh
Two Electron Energy	463.44078438	Eh
Potential Energy	-911.71504968	Eh
Kinetic Energy	454.49383060	Eh
Virial Ratio	2.00600094

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.20026	-0.17258	1.02768
y	0.00169	-0.12798	-0.12629
z	0.39745	0.08740	0.48485
μ [Debye]			2.90606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22121908	Eh
Dispersion correction	-0.00563053	Eh
Final Single Point Energy	-457.18268205	Eh
CPCM Dielectric	-0.12915577	Eh
Nuclear Repulsion	281.69213769	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF17_orca
O	0.629998	0.535746	-0.737799
H	0.924027	1.772129	0.372892
H	1.032092	0.894536	-1.534510
H	-0.890156	1.015410	-0.586968
H	0.233492	-0.981400	-1.135318
H	1.755974	-0.251033	0.214611
O	-2.276950	-1.441924	0.356530
H	-2.254139	-0.484890	0.183974
O	1.058610	2.454710	1.079453
H	1.495178	1.966079	1.781619
H	-1.534518	-1.766457	-0.180656
H	1.749535	-1.283669	1.349958
O	-0.006884	-1.940009	-1.308800
H	0.610347	-2.431653	-0.759267
O	-1.844983	1.268691	-0.403207
H	-1.793374	1.782423	0.407898
O	2.355593	-0.759721	0.820016

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	0.961851
H2	O9	0.991594
H4	O15	1.004795
H5	O13	1.003398
H6	O17	0.992382
O7	H8	0.972733
O7	H11	0.972160
O9	H10	0.960411
H12	O17	0.960555
O13	H14	0.961600
O15	H16	0.961496

Solvation input


CPCM Dielectric	-0.12914013Eh
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	-457.22121184	Eh
Nuclear Repulsion	281.66284168	Eh
Electronic Energy	-738.88405352	Eh
One Electron Energy	-1202.30437941	Eh
Two Electron Energy	463.42032589	Eh
Potential Energy	-911.70657774	Eh
Kinetic Energy	454.48536590	Eh
Virial Ratio	2.00601966

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.24650	-0.16946	1.07705
y	0.01350	-0.12746	-0.11395
z	0.39451	0.08818	0.48269
μ [Debye]			3.01394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22121184	Eh
Dispersion correction	-0.00562999	Eh
Final Single Point Energy	-457.18266327	Eh
CPCM Dielectric	-0.12914013	Eh
Nuclear Repulsion	281.66284168	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF17_orca
O	0.629641	0.536019	-0.738971
H	0.907111	1.767208	0.381616
H	1.031686	0.896262	-1.535111
H	-0.890160	1.014756	-0.586981
H	0.236038	-0.981481	-1.135047
H	1.755739	-0.251106	0.214231
O	-2.276824	-1.441474	0.356630
H	-2.255823	-0.484912	0.180755
O	1.076011	2.457202	1.071591
H	1.492740	1.965647	1.783746
H	-1.536177	-1.767143	-0.182614
H	1.752624	-1.284595	1.349212
O	-0.006950	-1.939592	-1.307489
H	0.609428	-2.432244	-0.757814
O	-1.844924	1.269047	-0.403205
H	-1.793008	1.781644	0.408587
O	2.356673	-0.756263	0.821227

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	0.961901
H2	O9	0.990295
H4	O15	1.004993
H5	O13	1.003372
H6	O17	0.992345
O7	H8	0.972823
O7	H11	0.972318
O9	H10	0.960445
H12	O17	0.960613
O13	H14	0.961650
O15	H16	0.961487

Solvation input


CPCM Dielectric	-0.12927611Eh
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	-457.22125946	Eh
Nuclear Repulsion	281.63485624	Eh
Electronic Energy	-738.85611570	Eh
One Electron Energy	-1202.24007099	Eh
Two Electron Energy	463.38395529	Eh
Potential Energy	-911.70637381	Eh
Kinetic Energy	454.48511436	Eh
Virial Ratio	2.00602032

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.20306	-0.16899	1.03407
y	-0.00422	-0.12692	-0.13114
z	0.40972	0.08833	0.49805
μ [Debye]			2.93636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22125946	Eh
Dispersion correction	-0.00562977	Eh
Final Single Point Energy	-457.18271444	Eh
CPCM Dielectric	-0.12927611	Eh
Nuclear Repulsion	281.63485624	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF17_orca
O	0.626573	0.536961	-0.739044
H	0.910182	1.767797	0.380416
H	1.027183	0.896251	-1.536318
H	-0.891706	1.013627	-0.587487
H	0.245931	-0.982356	-1.132980
H	1.755771	-0.250416	0.213609
O	-2.281512	-1.440805	0.351772
H	-2.257580	-0.483951	0.177637
O	1.073546	2.455217	1.074454
H	1.497166	1.963418	1.782270
H	-1.539942	-1.767283	-0.185552
H	1.758938	-1.286670	1.346860
O	-0.007599	-1.938329	-1.301958
H	0.606565	-2.434976	-0.753582
O	-1.846009	1.270300	-0.402754
H	-1.792735	1.780470	0.410514
O	2.359055	-0.750278	0.822478

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	0.961885
H2	O9	0.990415
H4	O15	1.005337
H5	O13	1.003352
H6	O17	0.992237
O7	H8	0.972864
O7	H11	0.972230
O9	H10	0.960377
H12	O17	0.960642
O13	H14	0.961547
O15	H16	0.961518

Solvation input


CPCM Dielectric	-0.12936305Eh
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	-457.22125560	Eh
Nuclear Repulsion	281.66716695	Eh
Electronic Energy	-738.88842255	Eh
One Electron Energy	-1202.31224693	Eh
Two Electron Energy	463.42382438	Eh
Potential Energy	-911.70702275	Eh
Kinetic Energy	454.48576715	Eh
Virial Ratio	2.00601886

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.22585	-0.16429	1.06156
y	-0.02356	-0.12752	-0.15108
z	0.39740	0.08847	0.48587
μ [Debye]			2.99221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2212556	Eh
Dispersion correction	-0.00562896	Eh
Final Single Point Energy	-457.18268694	Eh
CPCM Dielectric	-0.12936305	Eh
Nuclear Repulsion	281.66716695	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF17_orca
O	0.624517	0.535652	-0.739199
H	0.911573	1.766657	0.380185
H	1.023871	0.894938	-1.537125
H	-0.890982	1.014823	-0.585992
H	0.239588	-0.981860	-1.130689
H	1.758058	-0.244634	0.217231
O	-2.285156	-1.441085	0.346110
H	-2.261376	-0.484017	0.172781
O	1.078028	2.454058	1.073604
H	1.497185	1.960627	1.782969
H	-1.541976	-1.766733	-0.189642
H	1.765076	-1.285162	1.347050
O	-0.005510	-1.940524	-1.299408
H	0.608343	-2.431617	-0.745643
O	-1.846182	1.270014	-0.401796
H	-1.794378	1.779563	0.411973
O	2.363142	-0.751720	0.817874

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	0.961902
H2	O9	0.990483
H4	O15	1.005713
H5	O13	1.003781
H6	O17	0.991985
O7	H8	0.972927
O7	H11	0.972313
O9	H10	0.960399
H12	O17	0.960349
O13	H14	0.961584
O15	H16	0.961532

Solvation input


CPCM Dielectric	-0.12933140Eh
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	-457.22129153	Eh
Nuclear Repulsion	281.64428108	Eh
Electronic Energy	-738.86557262	Eh
One Electron Energy	-1202.26172962	Eh
Two Electron Energy	463.39615700	Eh
Potential Energy	-911.70686632	Eh
Kinetic Energy	454.48557479	Eh
Virial Ratio	2.00601937

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.21446	-0.16145	1.05301
y	-0.00768	-0.12576	-0.13344
z	0.41583	0.09062	0.50645
μ [Debye]			2.98932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22129153	Eh
Dispersion correction	-0.0056288	Eh
Final Single Point Energy	-457.18270768	Eh
CPCM Dielectric	-0.1293314	Eh
Nuclear Repulsion	281.64428108	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF17_orca
O	0.624126	0.534324	-0.738899
H	0.910343	1.764282	0.382144
H	1.021650	0.895292	-1.536995
H	-0.889677	1.014800	-0.583684
H	0.228309	-0.980851	-1.125741
H	1.763834	-0.252054	0.208446
O	-2.289445	-1.441399	0.340313
H	-2.266898	-0.484256	0.166987
O	1.082337	2.453031	1.072801
H	1.500075	1.959407	1.782971
H	-1.544787	-1.765961	-0.194363
H	1.771135	-1.285882	1.343908
O	-0.005008	-1.942822	-1.296609
H	0.611252	-2.428666	-0.740690
O	-1.845820	1.268879	-0.400304
H	-1.795273	1.779273	0.412988
O	2.367667	-0.738411	0.826961

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	0.961915
H2	O9	0.990436
H4	O15	1.006178
H5	O13	1.004500
H6	O17	0.991826
O7	H8	0.972971
O7	H11	0.972489
O9	H10	0.960474
H12	O17	0.960630
O13	H14	0.961700
O15	H16	0.961510

Solvation input


CPCM Dielectric	-0.12938888Eh
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	-457.22133197	Eh
Nuclear Repulsion	281.60734990	Eh
Electronic Energy	-738.82868187	Eh
One Electron Energy	-1202.18438897	Eh
Two Electron Energy	463.35570710	Eh
Potential Energy	-911.70435673	Eh
Kinetic Energy	454.48302476	Eh
Virial Ratio	2.00602510

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.20251	-0.15718	1.04533
y	-0.02483	-0.12661	-0.15144
z	0.39895	0.09056	0.48951
μ [Debye]			2.95906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22133197	Eh
Dispersion correction	-0.00562823	Eh
Final Single Point Energy	-457.18272456	Eh
CPCM Dielectric	-0.12938888	Eh
Nuclear Repulsion	281.6073499	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF17_orca
O	0.624126	0.534324	-0.738899
H	0.910343	1.764282	0.382144
H	1.021650	0.895292	-1.536995
H	-0.889677	1.014800	-0.583684
H	0.228309	-0.980851	-1.125741
H	1.763834	-0.252054	0.208446
O	-2.289445	-1.441399	0.340313
H	-2.266898	-0.484256	0.166987
O	1.082337	2.453031	1.072801
H	1.500075	1.959407	1.782971
H	-1.544787	-1.765961	-0.194363
H	1.771135	-1.285882	1.343908
O	-0.005008	-1.942822	-1.296609
H	0.611252	-2.428666	-0.740690
O	-1.845820	1.268879	-0.400304
H	-1.795273	1.779273	0.412988
O	2.367667	-0.738411	0.826961

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	0.961915
H2	O9	0.990436
H4	O15	1.006178
H5	O13	1.004500
H6	O17	0.991826
O7	H8	0.972971
O7	H11	0.972489
O9	H10	0.960474
H12	O17	0.960630
O13	H14	0.961700
O15	H16	0.961510

Solvation input


CPCM Dielectric	-0.12938818Eh
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	-457.22131994	Eh
Nuclear Repulsion	281.60734990	Eh
Electronic Energy	-738.82866984	Eh
One Electron Energy	-1202.18378277	Eh
Two Electron Energy	463.35511293	Eh
Potential Energy	-911.70357149	Eh
Kinetic Energy	454.48225155	Eh
Virial Ratio	2.00602679

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.20251	-0.15701	1.04550
y	-0.02483	-0.12647	-0.15130
z	0.39895	0.09066	0.48961
μ [Debye]			2.95950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22131994	Eh
Dispersion correction	-0.00562823	Eh
Final Single Point Energy	-457.18271253	Eh
CPCM Dielectric	-0.12938818	Eh
Nuclear Repulsion	281.6073499	Eh

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