/5H2O/5H2O-solo/water CONF18_orca

Title:	/5H2O/5H2O-solo/water CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495423
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
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]

15
/5H2O/5H2O-solo/water CONF18_orca
O	0.550298	0.005711	2.126377
H	0.866882	0.655856	1.454979
H	1.332252	-0.211719	2.643210
H	-2.328046	-0.439397	-0.501653
O	0.005936	-2.113525	0.558832
H	0.220236	-1.363698	1.165150
O	-0.185228	1.251714	-1.890079
H	-0.787775	2.001302	-1.918017
H	-0.526497	-2.712963	1.090500
H	-0.748747	0.487244	-1.622042
O	-1.697876	-0.843490	-1.105100
H	-1.085678	-1.344349	-0.515870
O	1.415933	1.717686	0.228163
H	0.835054	1.552586	-0.552764
H	2.266844	1.344011	-0.019828

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	0.986757
O1	H3	0.962208
H4	O11	0.961537
O5	H6	0.987819
O5	H9	0.962020
O7	H10	0.986819
O7	H8	0.962146
O11	H12	0.986326
O13	H15	0.961864
O13	H14	0.987181

Solvation input


CPCM Dielectric	-0.05109611Eh
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	-381.42689019	Eh
Nuclear Repulsion	208.75133901	Eh
Electronic Energy	-590.17822920	Eh
One Electron Energy	-941.38983050	Eh
Two Electron Energy	351.21160130	Eh
Potential Energy	-760.51007205	Eh
Kinetic Energy	379.08318186	Eh
Virial Ratio	2.00618257

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11121	-0.00265	-0.11386
y	-0.05603	0.00174	-0.05430
z	1.15472	0.02032	1.17503
μ [Debye]			3.00386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42689019	Eh
Dispersion correction	-0.00415265	Eh
Final Single Point Energy	-381.39500043	Eh
CPCM Dielectric	-0.05109611	Eh
Nuclear Repulsion	208.75133901	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF18_orca
O	0.551714	0.005373	2.125532
H	0.865782	0.657992	1.455128
H	1.336017	-0.214284	2.637382
H	-2.335920	-0.442981	-0.513214
O	0.005872	-2.117052	0.560524
H	0.221781	-1.365933	1.163218
O	-0.185007	1.253706	-1.889574
H	-0.790109	2.001157	-1.914308
H	-0.533037	-2.710013	1.092832
H	-0.745144	0.487132	-1.622275
O	-1.691709	-0.844596	-1.105186
H	-1.089412	-1.344884	-0.504877
O	1.416757	1.718739	0.229066
H	0.836331	1.552479	-0.551661
H	2.269667	1.350134	-0.020723

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	0.986910
O1	H3	0.961962
H4	O11	0.962670
O5	H6	0.986933
O5	H9	0.961965
O7	H10	0.986325
O7	H8	0.962000
O11	H12	0.986621
O13	H15	0.962143
O13	H14	0.986951

Solvation input


CPCM Dielectric	-0.05118458Eh
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	-381.42690139	Eh
Nuclear Repulsion	208.73880792	Eh
Electronic Energy	-590.16570931	Eh
One Electron Energy	-941.36954823	Eh
Two Electron Energy	351.20383892	Eh
Potential Energy	-760.51061042	Eh
Kinetic Energy	379.08370904	Eh
Virial Ratio	2.00618120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13259	-0.00225	-0.13484
y	-0.05122	0.00008	-0.05114
z	1.14930	0.02024	1.16955
μ [Debye]			2.99526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42690139	Eh
Dispersion correction	-0.00415096	Eh
Final Single Point Energy	-381.3950136	Eh
CPCM Dielectric	-0.05118458	Eh
Nuclear Repulsion	208.73880792	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF18_orca
O	0.551714	0.005373	2.125532
H	0.865782	0.657992	1.455128
H	1.336017	-0.214284	2.637382
H	-2.335920	-0.442981	-0.513214
O	0.005872	-2.117052	0.560524
H	0.221781	-1.365933	1.163218
O	-0.185007	1.253706	-1.889574
H	-0.790109	2.001157	-1.914308
H	-0.533037	-2.710013	1.092832
H	-0.745144	0.487132	-1.622275
O	-1.691709	-0.844596	-1.105186
H	-1.089412	-1.344884	-0.504877
O	1.416757	1.718739	0.229066
H	0.836331	1.552479	-0.551661
H	2.269667	1.350134	-0.020723

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	0.986910
O1	H3	0.961962
H4	O11	0.962670
O5	H6	0.986933
O5	H9	0.961965
O7	H10	0.986325
O7	H8	0.962000
O11	H12	0.986621
O13	H15	0.962143
O13	H14	0.986951

Solvation input


CPCM Dielectric	-0.05118456Eh
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	-381.42690494	Eh
Nuclear Repulsion	208.73880792	Eh
Electronic Energy	-590.16571286	Eh
One Electron Energy	-941.36963389	Eh
Two Electron Energy	351.20392103	Eh
Potential Energy	-760.51083445	Eh
Kinetic Energy	379.08392951	Eh
Virial Ratio	2.00618062

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13259	-0.00209	-0.13468
y	-0.05122	0.00014	-0.05108
z	1.14930	0.02035	1.16965
μ [Debye]			2.99548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42690494	Eh
Dispersion correction	-0.00415096	Eh
Final Single Point Energy	-381.39501716	Eh
CPCM Dielectric	-0.05118456	Eh
Nuclear Repulsion	208.73880792	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License