Mevinphos_Z_CONF32_water

Title:	Mevinphos_Z_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382025
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_CONF32_water
P	1.284976	-0.713800	-0.589004
O	0.597522	0.620254	0.022707
O	2.833978	-0.376782	-0.534199
O	1.132039	-1.811380	0.531273
O	0.717995	-1.119362	-1.888563
O	-3.532108	0.264717	0.744971
O	-1.553616	-0.533540	1.406017
C	-0.398142	1.328385	-0.601160
C	0.085859	2.318668	-1.595048
C	-1.684270	1.165513	-0.277071
C	3.398698	0.611590	-1.410370
C	1.601748	-1.637570	1.878004
C	-2.202554	0.213286	0.707476
C	-4.197666	-0.597064	1.667492
H	0.839808	2.969335	-1.148716
H	-0.729807	2.933291	-1.967206
H	0.553167	1.815019	-2.444331
H	-2.401469	1.797336	-0.782609
H	3.127282	0.422270	-2.448402
H	4.477622	0.539307	-1.307480
H	3.077862	1.612592	-1.123448
H	1.293768	-0.679417	2.293734
H	2.686059	-1.721417	1.917840
H	1.158276	-2.436227	2.464954
H	-3.954078	-0.340555	2.697838
H	-3.956064	-1.643874	1.489257
H	-5.259876	-0.444316	1.505100

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	1.620643
P1	O4	1.575783
P1	O5	1.474721
P1	O3	1.586188
O2	C8	1.371862
O3	C11	1.436476
O4	C12	1.436844
O6	C13	1.331077
O6	C14	1.427123
O7	C13	1.211127
C8	C10	1.336296
C8	C9	1.484160
C9	H17	1.092392
C9	H16	1.087002
C9	H15	1.091338
C10	H18	1.081269
C10	C13	1.464475
C11	H20	1.086227
C11	H19	1.089504
C11	H21	1.089617
C12	H22	1.088917
C12	H23	1.088277
C12	H24	1.085832
C14	H27	1.085354
C14	H25	1.089378
C14	H26	1.089014

Solvation input


CPCM Dielectric	-0.04215584Eh
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	-1067.48710693	Eh
Nuclear Repulsion	1155.53991400	Eh
Electronic Energy	-2223.02702093	Eh
One Electron Energy	-3763.91281959	Eh
Two Electron Energy	1540.88579866	Eh
Potential Energy	-2131.12100534	Eh
Kinetic Energy	1063.63389841	Eh
Virial Ratio	2.00362268
Dispersion correction	-0.011341459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44461	1.04166	0.59705
y	6.32218	-4.17963	2.14255
z	2.01964	-1.39392	0.62572
μ [Debye]			5.87287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.48710693	Eh
Final Single Point Energy	-1067.49844839
CPCM Dielectric	-0.04215584	Eh
Nuclear Repulsion	1155.539914	Eh
Dispersion correction	-0.011341459	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License