Chlorfenvinphos_CONF349_gas

Title:	Chlorfenvinphos_CONF349_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386111
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_CONF349_gas
Cl	-0.927126	1.410890	1.916262
Cl	-5.163426	0.887567	-1.293583
Cl	-0.628765	-1.792886	2.882284
P	2.434521	-0.059214	-0.442173
O	1.152155	-1.044245	-0.557800
O	2.962103	-0.101087	-1.938820
O	1.720519	1.353265	-0.333503
O	3.406756	-0.402307	0.606753
C	-1.105059	-0.548789	0.047757
C	0.213376	-1.069315	0.450673
C	4.027340	-0.975824	-2.330655
C	2.289509	2.415897	0.443390
C	-1.713606	0.549068	0.649451
C	-1.772550	-1.162751	-1.009665
C	3.589611	-2.420818	-2.424319
C	3.504536	3.024373	-0.218949
C	-2.962484	0.994968	0.243128
C	-3.014952	-0.733545	-1.434618
C	-3.606166	0.343577	-0.793355
C	0.514915	-1.622199	1.619856
H	4.346439	-0.607463	-3.304841
H	4.866592	-0.870542	-1.640166
H	1.489318	3.147805	0.539411
H	2.532138	2.052475	1.443430
H	-1.308673	-2.006347	-1.503283
H	4.399465	-3.017642	-2.844730
H	3.349804	-2.836578	-1.446044
H	2.719362	-2.530976	-3.070235
H	3.281020	3.354914	-1.232579
H	3.835462	3.891378	0.353539
H	4.336541	2.321039	-0.255640
H	-3.420716	1.844890	0.727956
H	-3.520731	-1.231689	-2.249227
H	1.504283	-1.997763	1.841895

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	1.722236
Cl2	C19	1.723720
Cl3	C20	1.711976
P4	O7	1.586413
P4	O6	1.587466
P4	O8	1.470782
P4	O5	1.621147
O5	C10	1.378025
O6	C11	1.432979
O7	C12	1.434050
C9	C13	1.391997
C9	C10	1.473621
C9	C14	1.393067
C10	C20	1.328004
C11	H22	1.091881
C11	H21	1.089290
C11	C15	1.512742
C12	C16	1.511697
C12	H24	1.091341
C12	H23	1.088676
C13	C17	1.386947
C14	C18	1.381436
C14	H25	1.081894
C15	H28	1.089346
C15	H26	1.090325
C15	H27	1.089672
C16	H30	1.090391
C16	H29	1.089340
C16	H31	1.090072
C17	C19	1.383088
C17	H32	1.080464
C18	C19	1.385981
C18	H33	1.080531
C20	H34	1.081295

Total SCF energy

	Value	Units
Total Energy	-2488.77867623	Eh
Nuclear Repulsion	2278.61561419	Eh
Electronic Energy	-4767.39429042	Eh
One Electron Energy	-7960.86966399	Eh
Two Electron Energy	3193.47537358	Eh
Potential Energy	-4971.55120718	Eh
Kinetic Energy	2482.77253096	Eh
Virial Ratio	2.00241913
Dispersion correction	-0.018985868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.32910	-32.82930	0.49980
y	0.79074	-0.68317	0.10757
z	-16.31885	15.36707	-0.95178
μ [Debye]			2.74615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77867623	Eh
Final Single Point Energy	-2488.79766209
Nuclear Repulsion	2278.61561419	Eh
Dispersion correction	-0.018985868	Eh

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