/6H2O/6Agua-solo/acidity/water CONF65_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF65_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498932
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 CONF65_orca
O	0.685575	0.486897	-0.125350
H	0.902394	1.904244	0.742126
H	0.673989	0.862919	-1.012246
H	-0.820988	0.583236	0.353446
H	0.332911	-1.165550	-0.624600
H	2.983699	-1.409552	-0.114269
O	-2.822108	-1.348467	-0.915637
H	-2.735724	-0.995373	-1.805144
O	0.954087	2.756729	1.247827
H	0.044223	2.923933	1.501922
H	-2.498320	-0.620233	-0.338103
H	2.194563	-0.094063	0.049942
O	0.063352	-2.063276	-0.916194
H	-0.902284	-2.002477	-0.944992
O	-1.786592	0.633317	0.650126
H	-1.784645	0.254324	1.534262
O	3.113738	-0.481989	0.102697

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	0.963385
H2	O9	0.992540
H4	O15	1.011394
H5	O13	0.981632
H6	O17	0.961435
O7	H11	0.984230
O7	H8	0.960916
O9	H10	0.959361
H12	O17	0.999076
O13	H14	0.967977
O15	H16	0.961944

Solvation input


CPCM Dielectric	-0.13574096Eh
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	-457.21930374	Eh
Nuclear Repulsion	272.50935212	Eh
Electronic Energy	-729.72865586	Eh
One Electron Energy	-1183.89619853	Eh
Two Electron Energy	454.16754267	Eh
Potential Energy	-911.70015251	Eh
Kinetic Energy	454.48084877	Eh
Virial Ratio	2.00602546

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.67334	-0.62897	-2.30231
y	0.22869	-0.12048	0.10822
z	-0.61952	0.07203	-0.54748
μ [Debye]			6.02149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21930374	Eh
Dispersion correction	-0.00530463	Eh
Final Single Point Energy	-457.18188647	Eh
CPCM Dielectric	-0.13574096	Eh
Nuclear Repulsion	272.50935212	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF65_orca
O	0.680257	0.483455	-0.124492
H	0.900318	1.903141	0.735815
H	0.671592	0.860729	-1.010333
H	-0.823353	0.584339	0.349394
H	0.331562	-1.164848	-0.620210
H	2.983066	-1.404410	-0.119586
O	-2.812249	-1.351501	-0.914489
H	-2.746633	-0.993841	-1.804828
O	0.958797	2.746455	1.255698
H	0.047418	2.923341	1.500716
H	-2.497378	-0.617424	-0.339562
H	2.203351	-0.082539	0.027562
O	0.063607	-2.061678	-0.921580
H	-0.901907	-2.006617	-0.938573
O	-1.787966	0.634271	0.648532
H	-1.784713	0.257059	1.533360
O	3.112113	-0.485311	0.128401

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	0.962873
H2	O9	0.992410
H4	O15	1.011165
H5	O13	0.983325
H6	O17	0.960674
O7	H11	0.984151
O7	H8	0.961733
O9	H10	0.960174
H12	O17	0.999121
O13	H14	0.967232
O15	H16	0.961884

Solvation input


CPCM Dielectric	-0.13600057Eh
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	-457.21942849	Eh
Nuclear Repulsion	272.67625953	Eh
Electronic Energy	-729.89568802	Eh
One Electron Energy	-1184.25010033	Eh
Two Electron Energy	454.35441231	Eh
Potential Energy	-911.70201444	Eh
Kinetic Energy	454.48258596	Eh
Virial Ratio	2.00602189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.68883	-0.62443	-2.31326
y	0.27040	-0.11830	0.15209
z	-0.68759	0.07360	-0.61400
μ [Debye]			6.09570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21942849	Eh
Dispersion correction	-0.00530767	Eh
Final Single Point Energy	-457.18191974	Eh
CPCM Dielectric	-0.13600057	Eh
Nuclear Repulsion	272.67625953	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF65_orca
O	0.675850	0.484428	-0.127637
H	0.898828	1.894305	0.745417
H	0.671051	0.862503	-1.012951
H	-0.825146	0.584973	0.346202
H	0.331357	-1.160920	-0.624840
H	2.997232	-1.401170	-0.114336
O	-2.809180	-1.353150	-0.913748
H	-2.752311	-0.993099	-1.804116
O	0.960969	2.745696	1.250880
H	0.051698	2.923520	1.503834
H	-2.495839	-0.618030	-0.339242
H	2.195842	-0.095571	0.034813
O	0.063000	-2.062621	-0.914094
H	-0.901794	-2.005328	-0.940794
O	-1.789607	0.635850	0.645778
H	-1.786568	0.260728	1.531479
O	3.112495	-0.477505	0.119178

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	0.962676
H2	O9	0.992079
H4	O15	1.011197
H5	O13	0.984250
H6	O17	0.959673
O7	H11	0.984196
O7	H8	0.962095
O9	H10	0.960407
H12	O17	0.996616
O13	H14	0.966862
O15	H16	0.961869

Solvation input


CPCM Dielectric	-0.13605813Eh
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	-457.21951384	Eh
Nuclear Repulsion	272.78673810	Eh
Electronic Energy	-730.00625194	Eh
One Electron Energy	-1184.48278208	Eh
Two Electron Energy	454.47653014	Eh
Potential Energy	-911.70738675	Eh
Kinetic Energy	454.48787291	Eh
Virial Ratio	2.00601037

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.68637	-0.61675	-2.30312
y	0.25371	-0.11766	0.13605
z	-0.65971	0.07467	-0.58503
μ [Debye]			6.04987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21951384	Eh
Dispersion correction	-0.00530888	Eh
Final Single Point Energy	-457.18197309	Eh
CPCM Dielectric	-0.13605813	Eh
Nuclear Repulsion	272.7867381	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF65_orca
O	0.671342	0.483658	-0.131927
H	0.900354	1.893976	0.738537
H	0.668124	0.861780	-1.017255
H	-0.826712	0.585066	0.343236
H	0.329455	-1.160179	-0.618590
H	3.007213	-1.396033	-0.115465
O	-2.808325	-1.355419	-0.912718
H	-2.758784	-0.993275	-1.802514
O	0.966358	2.735062	1.261318
H	0.055429	2.921204	1.502544
H	-2.493825	-0.620653	-0.338057
H	2.194983	-0.098409	0.041591
O	0.062783	-2.060146	-0.916245
H	-0.902464	-2.004674	-0.940405
O	-1.791920	0.638052	0.641788
H	-1.790392	0.266527	1.529007
O	3.114275	-0.471931	0.120982

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	0.962701
H2	O9	0.992513
H4	O15	1.011715
H5	O13	0.984710
H6	O17	0.959861
O7	H11	0.984391
O7	H8	0.961946
O9	H10	0.960537
H12	O17	0.995449
O13	H14	0.967141
O15	H16	0.961868

Solvation input


CPCM Dielectric	-0.13610634Eh
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	-457.21955661	Eh
Nuclear Repulsion	272.83568912	Eh
Electronic Energy	-730.05524573	Eh
One Electron Energy	-1184.59106709	Eh
Two Electron Energy	454.53582135	Eh
Potential Energy	-911.70676189	Eh
Kinetic Energy	454.48720528	Eh
Virial Ratio	2.00601194

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.68871	-0.60851	-2.29722
y	0.26186	-0.11648	0.14538
z	-0.66647	0.07498	-0.59149
μ [Debye]			6.04083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21955661	Eh
Dispersion correction	-0.00531	Eh
Final Single Point Energy	-457.18199067	Eh
CPCM Dielectric	-0.13610634	Eh
Nuclear Repulsion	272.83568912	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF65_orca
O	0.671342	0.483658	-0.131927
H	0.900354	1.893976	0.738537
H	0.668124	0.861780	-1.017255
H	-0.826712	0.585066	0.343236
H	0.329455	-1.160179	-0.618590
H	3.007213	-1.396033	-0.115465
O	-2.808325	-1.355419	-0.912718
H	-2.758784	-0.993275	-1.802514
O	0.966358	2.735062	1.261318
H	0.055429	2.921204	1.502544
H	-2.493825	-0.620653	-0.338057
H	2.194983	-0.098409	0.041591
O	0.062783	-2.060146	-0.916245
H	-0.902464	-2.004674	-0.940405
O	-1.791920	0.638052	0.641788
H	-1.790392	0.266527	1.529007
O	3.114275	-0.471931	0.120982

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	0.962701
H2	O9	0.992513
H4	O15	1.011715
H5	O13	0.984710
H6	O17	0.959861
O7	H11	0.984391
O7	H8	0.961946
O9	H10	0.960537
H12	O17	0.995449
O13	H14	0.967141
O15	H16	0.961868

Solvation input


CPCM Dielectric	-0.13610680Eh
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	-457.21956062	Eh
Nuclear Repulsion	272.83568912	Eh
Electronic Energy	-730.05524974	Eh
One Electron Energy	-1184.59128253	Eh
Two Electron Energy	454.53603279	Eh
Potential Energy	-911.70706398	Eh
Kinetic Energy	454.48750336	Eh
Virial Ratio	2.00601129

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.68871	-0.60816	-2.29687
y	0.26186	-0.11656	0.14529
z	-0.66647	0.07505	-0.59143
μ [Debye]			6.03991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21956062	Eh
Dispersion correction	-0.00531	Eh
Final Single Point Energy	-457.18199468	Eh
CPCM Dielectric	-0.1361068	Eh
Nuclear Repulsion	272.83568912	Eh

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