Chlorfenvinphos_CONF104_water

Title:	Chlorfenvinphos_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385941
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14Cl3O4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Chlorfenvinphos_CONF104_water
Cl	-0.015928	-0.319786	2.309246
Cl	-4.383561	2.314367	0.706693
Cl	-0.918400	-3.424970	1.072658
P	2.139548	-0.074028	-1.216508
O	0.920341	-1.094330	-1.502168
O	1.477925	1.280846	-0.718189
O	2.749075	-0.704613	0.096536
O	2.997845	0.032626	-2.412712
C	-1.046684	-0.577122	-0.185104
C	0.038089	-1.515466	-0.523081
C	1.340353	2.430860	-1.584653
C	3.988585	-0.254469	0.693316
C	-1.165493	0.018257	1.067966
C	-1.979765	-0.240859	-1.162235
C	0.283576	2.239432	-2.643382
C	3.872629	1.094064	1.361451
C	-2.189593	0.907382	1.353170
C	-3.012061	0.642562	-0.903759
C	-3.104436	1.207470	0.358345
C	0.184955	-2.745303	-0.050976
H	1.073832	3.247030	-0.916327
H	2.308560	2.665612	-2.028110
H	4.229480	-1.024022	1.423483
H	4.773025	-0.254985	-0.065059
H	-1.900945	-0.686643	-2.145161
H	0.537067	1.441529	-3.342164
H	-0.690283	2.026138	-2.204454
H	0.195322	3.161406	-3.218781
H	4.782947	1.270484	1.934962
H	3.774869	1.910970	0.647618
H	3.031734	1.126972	2.054174
H	-2.266656	1.360033	2.331862
H	-3.729071	0.884061	-1.675589
H	0.996169	-3.395627	-0.351125

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.725268
Cl2	C19	1.727058
Cl3	C20	1.715195
P4	O8	1.476128
P4	O5	1.615266
P4	O7	1.579001
P4	O6	1.588002
O5	C10	1.383595
O6	C11	1.446450
O7	C12	1.447467
C9	C10	1.473584
C9	C14	1.392300
C9	C13	1.392399
C10	C20	1.325501
C11	H22	1.090499
C11	H21	1.088038
C11	C15	1.508088
C12	C16	1.509434
C12	H24	1.091091
C12	H23	1.087835
C13	C17	1.385881
C14	C18	1.383068
C14	H25	1.082164
C15	H26	1.090506
C15	H28	1.090371
C15	H27	1.089290
C16	H30	1.089243
C16	H29	1.090283
C16	H31	1.089978
C17	C19	1.384438
C17	H32	1.081050
C18	C19	1.385843
C18	H33	1.080808
C20	H34	1.082164

Solvation input


CPCM Dielectric	-0.03073883Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2488.78734059	Eh
Nuclear Repulsion	2338.25644861	Eh
Electronic Energy	-4827.04378920	Eh
One Electron Energy	-8080.57325164	Eh
Two Electron Energy	3253.52946244	Eh
Potential Energy	-4971.50714237	Eh
Kinetic Energy	2482.71980178	Eh
Virial Ratio	2.00244391
Dispersion correction	-0.021653966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.59318	-21.69236	-0.09918
y	15.05633	-13.95541	1.10092
z	-11.56531	12.10828	0.54297
μ [Debye]			3.13032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78734059	Eh
Final Single Point Energy	-2488.80899456
CPCM Dielectric	-0.03073883	Eh
Nuclear Repulsion	2338.25644861	Eh
Dispersion correction	-0.021653966	Eh

Report data

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