Chlorfenvinphos_CONF178_gas

Title:	Chlorfenvinphos_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386152
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_CONF178_gas
Cl	-1.125571	2.486592	0.605329
Cl	-4.994936	-0.654398	2.562175
Cl	-1.539788	-0.242244	-3.054712
P	2.531217	-0.083289	-0.488002
O	1.004526	0.212348	-0.046852
O	3.289016	0.303715	0.850992
O	2.536148	-1.671711	-0.474040
O	2.995459	0.566184	-1.724050
C	-1.321203	-0.141541	0.009223
C	-0.108413	0.012065	-0.816370
C	3.833647	1.617627	1.045592
C	3.519460	-2.405853	-1.215827
C	-1.855313	0.929517	0.718576
C	-1.951090	-1.375773	0.111655
C	2.769803	2.673061	1.251111
C	4.896311	-2.327095	-0.593557
C	-2.985332	0.782854	1.506430
C	-3.079043	-1.548862	0.893193
C	-3.587006	-0.461895	1.586150
C	-0.099364	-0.014923	-2.145135
H	4.460703	1.527014	1.931601
H	4.478315	1.876426	0.202958
H	3.157370	-3.433125	-1.219485
H	3.540857	-2.054007	-2.249374
H	-1.544504	-2.216874	-0.433529
H	2.078889	2.394539	2.045651
H	3.248040	3.612276	1.530974
H	2.193959	2.855295	0.344389
H	5.317570	-1.324133	-0.664003
H	4.874969	-2.620491	0.455445
H	5.571328	-3.002476	-1.119971
H	-3.391094	1.628194	2.043519
H	-3.557750	-2.515033	0.962604
H	0.789956	0.132197	-2.741390

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	1.723320
Cl2	C19	1.723934
Cl3	C20	1.718670
P4	O6	1.586486
P4	O8	1.471445
P4	O7	1.588491
P4	O5	1.616416
O5	C10	1.367810
O6	C11	1.435568
O7	C12	1.433916
C9	C14	1.389453
C9	C13	1.391266
C9	C10	1.475147
C10	C20	1.329070
C11	H21	1.089230
C11	C15	1.512595
C11	H22	1.092065
C12	H24	1.092004
C12	H23	1.089225
C12	C16	1.512991
C13	C17	1.385340
C14	C18	1.383127
C14	H25	1.081660
C15	H28	1.089473
C15	H27	1.090486
C15	H26	1.089142
C16	H29	1.090117
C16	H30	1.089469
C16	H31	1.090367
C17	H32	1.080605
C17	C19	1.384835
C18	C19	1.385537
C18	H33	1.080493
C20	H34	1.080766

Total SCF energy

	Value	Units
Total Energy	-2488.77918299	Eh
Nuclear Repulsion	2242.00046361	Eh
Electronic Energy	-4730.77964660	Eh
One Electron Energy	-7887.44811315	Eh
Two Electron Energy	3156.66846655	Eh
Potential Energy	-4971.53593735	Eh
Kinetic Energy	2482.75675436	Eh
Virial Ratio	2.00242570
Dispersion correction	-0.018591708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.54892	-36.62384	0.92509
y	-5.33741	4.70315	-0.63426
z	1.37998	-0.83421	0.54577
μ [Debye]			3.17057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77918299	Eh
Final Single Point Energy	-2488.7977747
Nuclear Repulsion	2242.00046361	Eh
Dispersion correction	-0.018591708	Eh

Report data

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