/6H2O/6Agua-solo/water CONF14_orca

Title:	/6H2O/6Agua-solo/water CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498724
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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]

18
/6H2O/6Agua-solo/water CONF14_orca
O	-1.233140	-1.986091	0.530084
H	-0.851126	-2.865616	0.599498
H	-1.028640	-1.699218	-0.387690
H	0.219947	2.264904	-1.779698
H	-1.427371	-1.076319	-2.500894
H	-0.160657	-0.954225	1.489418
O	-0.901500	1.901358	1.193785
H	-1.820896	1.623363	1.115004
O	2.300529	0.082808	-0.167738
H	1.636463	0.642461	-0.616153
H	-0.437545	1.114631	1.566484
H	2.191152	-0.773793	-0.588147
O	-0.614662	-1.107032	-1.980917
H	-0.388472	-0.172118	-1.815526
O	0.139329	1.454163	-1.264549
H	-0.287487	1.709487	-0.412168
O	0.443895	-0.332918	1.950653
H	1.171577	-0.206033	1.313789

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.961414
O1	H3	0.983069
H4	O15	0.963939
H5	O13	0.965306
H6	O17	0.981959
O7	H11	0.986457
O7	H8	0.963731
O9	H10	0.977380
O9	H12	0.960454
O13	H14	0.976002
O15	H16	0.986872
O17	H18	0.975303

Solvation input


CPCM Dielectric	-0.05813439Eh
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	-457.71755418	Eh
Nuclear Repulsion	298.14973217	Eh
Electronic Energy	-755.86728635	Eh
One Electron Energy	-1224.46255970	Eh
Two Electron Energy	468.59527335	Eh
Potential Energy	-912.58040458	Eh
Kinetic Energy	454.86285041	Eh
Virial Ratio	2.00627597

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.20855	-0.07472	-1.28327
y	-0.34714	0.10994	-0.23720
z	-2.11313	-0.30653	-2.41967
μ [Debye]			6.98778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71755418	Eh
Dispersion correction	-0.00599294	Eh
Final Single Point Energy	-457.67596449	Eh
CPCM Dielectric	-0.05813439	Eh
Nuclear Repulsion	298.14973217	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF14_orca
O	-1.233524	-1.988857	0.529566
H	-0.846927	-2.866848	0.597125
H	-1.027022	-1.696886	-0.386189
H	0.216464	2.261389	-1.782582
H	-1.431111	-1.069802	-2.494326
H	-0.162309	-0.960628	1.493422
O	-0.902496	1.903659	1.186713
H	-1.820630	1.622734	1.118684
O	2.297422	0.085753	-0.161677
H	1.636519	0.641564	-0.618324
H	-0.433195	1.121159	1.562210
H	2.202161	-0.773101	-0.585124
O	-0.617326	-1.104243	-1.981960
H	-0.388483	-0.169680	-1.813898
O	0.141898	1.453873	-1.264476
H	-0.290123	1.707094	-0.414195
O	0.438577	-0.330339	1.947021
H	1.171505	-0.217025	1.313248

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.961712
O1	H3	0.983106
H4	O15	0.962328
H5	O13	0.962264
H6	O17	0.981876
O7	H11	0.986685
O7	H8	0.962557
O9	H10	0.976855
O9	H12	0.962295
O13	H14	0.976740
O15	H16	0.986783
O17	H18	0.975547

Solvation input


CPCM Dielectric	-0.05786446Eh
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	-457.71762414	Eh
Nuclear Repulsion	298.28005359	Eh
Electronic Energy	-755.99767774	Eh
One Electron Energy	-1224.73284144	Eh
Two Electron Energy	468.73516371	Eh
Potential Energy	-912.58601829	Eh
Kinetic Energy	454.86839415	Eh
Virial Ratio	2.00626386

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18383	-0.07400	-1.25783
y	-0.36601	0.11271	-0.25330
z	-2.09782	-0.30411	-2.40193
μ [Debye]			6.92169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71762414	Eh
Dispersion correction	-0.00599373	Eh
Final Single Point Energy	-457.67598448	Eh
CPCM Dielectric	-0.05786446	Eh
Nuclear Repulsion	298.28005359	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF14_orca
O	-1.233524	-1.988857	0.529566
H	-0.846927	-2.866848	0.597125
H	-1.027022	-1.696886	-0.386189
H	0.216464	2.261389	-1.782582
H	-1.431111	-1.069802	-2.494326
H	-0.162309	-0.960628	1.493422
O	-0.902496	1.903659	1.186713
H	-1.820630	1.622734	1.118684
O	2.297422	0.085753	-0.161677
H	1.636519	0.641564	-0.618324
H	-0.433195	1.121159	1.562210
H	2.202161	-0.773101	-0.585124
O	-0.617326	-1.104243	-1.981960
H	-0.388483	-0.169680	-1.813898
O	0.141898	1.453873	-1.264476
H	-0.290123	1.707094	-0.414195
O	0.438577	-0.330339	1.947021
H	1.171505	-0.217025	1.313248

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.961712
O1	H3	0.983106
H4	O15	0.962328
H5	O13	0.962264
H6	O17	0.981876
O7	H11	0.986685
O7	H8	0.962557
O9	H10	0.976855
O9	H12	0.962295
O13	H14	0.976740
O15	H16	0.986783
O17	H18	0.975547

Solvation input


CPCM Dielectric	-0.05786605Eh
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	-457.71765689	Eh
Nuclear Repulsion	298.28005359	Eh
Electronic Energy	-755.99771048	Eh
One Electron Energy	-1224.73470497	Eh
Two Electron Energy	468.73699449	Eh
Potential Energy	-912.58812285	Eh
Kinetic Energy	454.87046596	Eh
Virial Ratio	2.00625934

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18383	-0.07416	-1.25799
y	-0.36601	0.11290	-0.25311
z	-2.09782	-0.30416	-2.40197
μ [Debye]			6.92194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71765689	Eh
Dispersion correction	-0.00599373	Eh
Final Single Point Energy	-457.67601723	Eh
CPCM Dielectric	-0.05786605	Eh
Nuclear Repulsion	298.28005359	Eh

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