/6H2O/6Agua-solo/acidity/water CONF36_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF36_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498896
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 )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF36_orca
O	0.075510	0.708248	-1.243080
H	1.363419	1.560465	-0.843331
H	-0.467968	1.082473	-1.940285
H	-0.630286	0.785007	-0.002234
H	0.118110	-0.838812	-1.278518
H	1.770469	-0.341930	1.113896
O	-2.485730	-1.577217	-0.034521
H	-1.663528	-1.821101	-0.493088
O	2.164247	2.055063	-0.500792
H	2.147056	1.875515	0.443531
H	-2.232163	-0.755914	0.411398
H	0.411820	0.067069	1.668312
O	0.116397	-1.849532	-1.183702
H	0.518993	-1.994034	-0.321485
O	-1.071595	0.727559	0.951218
H	-1.289016	1.628530	1.206616
O	1.265256	-0.335628	1.930043

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	0.959952
H2	O9	1.001641
H4	O15	1.052200
H5	O13	1.015159
H6	O17	0.959883
O7	H11	0.968338
O7	H8	0.972512
O9	H10	0.961394
H12	O17	0.979296
O13	H14	0.962488
O15	H16	0.961379

Solvation input


CPCM Dielectric	-0.12876396Eh
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	-457.21904290	Eh
Nuclear Repulsion	286.79692948	Eh
Electronic Energy	-744.01597238	Eh
One Electron Energy	-1212.43317868	Eh
Two Electron Energy	468.41720630	Eh
Potential Energy	-911.70134672	Eh
Kinetic Energy	454.48230382	Eh
Virial Ratio	2.00602166

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05930	-0.04925	-0.10856
y	1.46617	-0.23321	1.23295
z	0.09495	0.37669	0.47164
μ [Debye]			3.36671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2190429	Eh
Dispersion correction	-0.00591306	Eh
Final Single Point Energy	-457.18136707	Eh
CPCM Dielectric	-0.12876396	Eh
Nuclear Repulsion	286.79692948	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF36_orca
O	0.073766	0.709517	-1.243472
H	1.361832	1.562965	-0.843273
H	-0.470061	1.085198	-1.940357
H	-0.630629	0.785852	-0.000475
H	0.113566	-0.839547	-1.279870
H	1.769363	-0.345107	1.115492
O	-2.478684	-1.589821	-0.018154
H	-1.665535	-1.813270	-0.504744
O	2.172952	2.042348	-0.503235
H	2.146567	1.881491	0.443608
H	-2.235497	-0.752157	0.404514
H	0.411579	0.071260	1.670247
O	0.120807	-1.850316	-1.185033
H	0.521599	-1.991819	-0.321750
O	-1.073300	0.727305	0.951380
H	-1.290511	1.628249	1.207000
O	1.263183	-0.336407	1.932094

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	0.960486
H2	O9	1.001673
H4	O15	1.051386
H5	O13	1.015234
H6	O17	0.960798
O7	H11	0.969262
O7	H8	0.973607
O9	H10	0.960772
H12	O17	0.979789
O13	H14	0.962245
O15	H16	0.961365

Solvation input


CPCM Dielectric	-0.12888655Eh
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	-457.21903458	Eh
Nuclear Repulsion	286.70082163	Eh
Electronic Energy	-743.91985621	Eh
One Electron Energy	-1212.24595359	Eh
Two Electron Energy	468.32609737	Eh
Potential Energy	-911.69609310	Eh
Kinetic Energy	454.47705852	Eh
Virial Ratio	2.00603326

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09415	-0.04950	-0.14364
y	1.52773	-0.23466	1.29307
z	0.06063	0.38097	0.44160
μ [Debye]			3.49226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21903458	Eh
Dispersion correction	-0.00590989	Eh
Final Single Point Energy	-457.18138394	Eh
CPCM Dielectric	-0.12888655	Eh
Nuclear Repulsion	286.70082163	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF36_orca
O	0.073766	0.709517	-1.243472
H	1.361832	1.562965	-0.843273
H	-0.470061	1.085198	-1.940357
H	-0.630629	0.785852	-0.000475
H	0.113566	-0.839547	-1.279870
H	1.769363	-0.345107	1.115492
O	-2.478684	-1.589821	-0.018154
H	-1.665535	-1.813270	-0.504744
O	2.172952	2.042348	-0.503235
H	2.146567	1.881491	0.443608
H	-2.235497	-0.752157	0.404514
H	0.411579	0.071260	1.670247
O	0.120807	-1.850316	-1.185033
H	0.521599	-1.991819	-0.321750
O	-1.073300	0.727305	0.951380
H	-1.290511	1.628249	1.207000
O	1.263183	-0.336407	1.932094

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	0.960486
H2	O9	1.001673
H4	O15	1.051386
H5	O13	1.015234
H6	O17	0.960798
O7	H11	0.969262
O7	H8	0.973607
O9	H10	0.960772
H12	O17	0.979789
O13	H14	0.962245
O15	H16	0.961365

Solvation input


CPCM Dielectric	-0.12888498Eh
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	-457.21900582	Eh
Nuclear Repulsion	286.70082163	Eh
Electronic Energy	-743.91982745	Eh
One Electron Energy	-1212.24437381	Eh
Two Electron Energy	468.32454636	Eh
Potential Energy	-911.69422981	Eh
Kinetic Energy	454.47522399	Eh
Virial Ratio	2.00603725

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09415	-0.04937	-0.14351
y	1.52773	-0.23517	1.29256
z	0.06063	0.38133	0.44196
μ [Debye]			3.49130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21900582	Eh
Dispersion correction	-0.00590989	Eh
Final Single Point Energy	-457.18135518	Eh
CPCM Dielectric	-0.12888498	Eh
Nuclear Repulsion	286.70082163	Eh

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