Chlorfenvinphos_CONF276_gas

Title:	Chlorfenvinphos_CONF276_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386129
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_CONF276_gas
Cl	0.512302	-0.561239	2.444013
Cl	-3.749993	2.563086	1.598529
Cl	-1.783595	-3.462959	-0.505083
P	1.830466	0.061215	-1.486262
O	1.403591	-1.170475	-0.516932
O	1.501203	1.306579	-0.541028
O	3.405106	-0.101859	-1.476263
O	1.225856	0.079339	-2.819549
C	-0.856880	-0.549112	0.115906
C	0.092703	-1.553876	-0.394299
C	1.183672	2.593832	-1.087705
C	4.186676	-0.231708	-0.280531
C	-0.746775	-0.023133	1.399664
C	-1.879075	-0.081901	-0.702094
C	0.526662	3.419871	-0.009199
C	4.635133	-1.661777	-0.086435
C	-1.640013	0.923777	1.869983
C	-2.777598	0.872115	-0.258822
C	-2.648914	1.365595	1.029176
C	-0.216432	-2.802665	-0.719662
H	2.101854	3.073069	-1.436987
H	0.520309	2.478580	-1.946276
H	5.045982	0.426684	-0.412018
H	3.635253	0.124318	0.593170
H	-1.961312	-0.470573	-1.708046
H	0.302100	4.413309	-0.396604
H	-0.408326	2.968345	0.317915
H	1.175459	3.535794	0.858088
H	3.791407	-2.324688	0.095536
H	5.180570	-2.024421	-0.956861
H	5.300506	-1.721569	0.775121
H	-1.546096	1.315016	2.872825
H	-3.565134	1.229693	-0.906438
H	0.520233	-3.485848	-1.119132

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	1.722062
Cl2	C19	1.723520
Cl3	C20	1.714069
P4	O8	1.464082
P4	O7	1.583093
P4	O5	1.624464
P4	O6	1.597752
O5	C10	1.371300
O6	C11	1.434121
O7	C12	1.434394
C9	C13	1.391694
C9	C10	1.473624
C9	C14	1.390069
C10	C20	1.326989
C11	H22	1.091090
C11	H21	1.093034
C11	C15	1.509032
C12	C16	1.511253
C12	H23	1.090493
C12	H24	1.092783
C13	C17	1.384093
C14	H25	1.081558
C14	C18	1.383467
C15	H28	1.089294
C15	H27	1.088615
C15	H26	1.089693
C16	H31	1.090218
C16	H29	1.088319
C16	H30	1.089336
C17	C19	1.385655
C17	H32	1.080546
C18	C19	1.385287
C18	H33	1.080501
C20	H34	1.081199

Total SCF energy

	Value	Units
Total Energy	-2488.77792130	Eh
Nuclear Repulsion	2326.27062269	Eh
Electronic Energy	-4815.04854399	Eh
One Electron Energy	-8055.71637091	Eh
Two Electron Energy	3240.66782693	Eh
Potential Energy	-4971.55521546	Eh
Kinetic Energy	2482.77729417	Eh
Virial Ratio	2.00241690
Dispersion correction	-0.021741700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.65649	-23.01240	0.64409
y	11.11377	-10.48394	0.62983
z	-6.68010	7.43407	0.75397
μ [Debye]			2.98595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.7779213	Eh
Final Single Point Energy	-2488.799663
Nuclear Repulsion	2326.27062269	Eh
Dispersion correction	-0.021741700	Eh

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