Mevinphos_Z_CONF66_water

Title:	Mevinphos_Z_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382014
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H13O6P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Mevinphos_Z_CONF66_water
P	1.542589	-0.319975	0.014229
O	0.280505	0.481727	0.635458
O	2.280589	-0.814630	1.320432
O	0.951073	-1.707141	-0.464861
O	2.307198	0.459715	-0.979385
O	-2.035146	-0.706726	0.051366
O	-3.615977	0.568822	-0.870075
C	-0.316858	1.606344	0.138155
C	0.505472	2.844305	0.181763
C	-1.588968	1.584415	-0.276583
C	2.999647	0.125997	2.134130
C	0.479218	-1.869556	-1.813810
C	-2.505679	0.447423	-0.392989
C	-2.861120	-1.860711	-0.102517
H	-0.104788	3.721696	-0.015983
H	1.302098	2.812010	-0.562165
H	0.976947	2.955033	1.159499
H	-2.010829	2.528641	-0.592343
H	2.319986	0.840387	2.598223
H	3.749713	0.658399	1.550466
H	3.494744	-0.451271	2.909310
H	1.313814	-1.882746	-2.512673
H	-0.221293	-1.085880	-2.099663
H	-0.031034	-2.827753	-1.846597
H	-3.096298	-2.047758	-1.150041
H	-3.786173	-1.769350	0.466803
H	-2.282784	-2.692987	0.287972

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
P1	O2	1.619107
P1	O3	1.579713
P1	O4	1.582292
P1	O5	1.476419
O2	C8	1.367083
O3	C11	1.436638
O4	C12	1.438294
O6	C13	1.323221
O6	C14	1.427443
O7	C13	1.214541
C8	C10	1.338190
C8	C9	1.486834
C9	H17	1.091108
C9	H16	1.090452
C9	H15	1.086893
C10	C13	1.465149
C10	H18	1.081311
C11	H20	1.089364
C11	H19	1.089805
C11	H21	1.085939
C12	H22	1.088639
C12	H23	1.089301
C12	H24	1.086082
C14	H27	1.086111
C14	H26	1.090044
C14	H25	1.089771

Solvation input


CPCM Dielectric	-0.03887774Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1067.48424668	Eh
Nuclear Repulsion	1167.77517311	Eh
Electronic Energy	-2235.25941979	Eh
One Electron Energy	-3787.15970991	Eh
Two Electron Energy	1551.90029013	Eh
Potential Energy	-2131.12729513	Eh
Kinetic Energy	1063.64304845	Eh
Virial Ratio	2.00361136
Dispersion correction	-0.012177367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49314	1.31234	0.81921
y	1.07702	-1.23410	-0.15708
z	0.46151	0.51277	0.97428
μ [Debye]			3.26005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.48424668	Eh
Final Single Point Energy	-1067.49642404
CPCM Dielectric	-0.03887774	Eh
Nuclear Repulsion	1167.77517311	Eh
Dispersion correction	-0.012177367	Eh

Report data

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