Chlorfenvinphos_CONF155_gas

Title:	Chlorfenvinphos_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386158
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_CONF155_gas
Cl	-0.911888	1.029209	2.422553
Cl	-4.256147	1.617622	-1.712566
Cl	-1.384776	-3.476877	1.511578
P	1.946349	0.285684	-0.080810
O	1.398459	-0.761677	1.028901
O	3.502606	0.199239	0.222310
O	1.772473	-0.563155	-1.415625
O	1.350055	1.628602	-0.065055
C	-0.932520	-0.644422	0.309397
C	0.180503	-1.380049	0.938881
C	4.171185	1.233263	0.959971
C	1.421017	0.077095	-2.650540
C	-1.483555	0.491458	0.894948
C	-1.445412	-1.072322	-0.910471
C	4.685341	2.321105	0.045098
C	2.567534	0.863496	-3.245513
C	-2.507519	1.192235	0.280314
C	-2.467448	-0.389114	-1.543510
C	-2.986528	0.745003	-0.939010
C	0.090937	-2.604585	1.444568
H	3.512488	1.653247	1.723074
H	4.992791	0.734057	1.472945
H	1.129422	-0.737226	-3.313160
H	0.547938	0.715121	-2.500791
H	-1.026331	-1.956910	-1.371018
H	5.330984	1.911803	-0.731688
H	3.863595	2.859219	-0.425188
H	5.269087	3.039859	0.620895
H	2.822226	1.728250	-2.633402
H	3.456085	0.244291	-3.363421
H	2.280818	1.233661	-4.230323
H	-2.923336	2.073234	0.747269
H	-2.856452	-0.732028	-2.491600
H	0.946058	-3.109849	1.871569

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	1.717427
Cl2	C19	1.723887
Cl3	C20	1.715550
P4	O8	1.469436
P4	O6	1.587857
P4	O5	1.621298
P4	O7	1.591380
O5	C10	1.368906
O6	C11	1.435391
O7	C12	1.434732
C9	C13	1.391666
C9	C10	1.475201
C9	C14	1.390768
C10	C20	1.327867
C11	C15	1.511539
C11	H21	1.092060
C11	H22	1.089672
C12	C16	1.512257
C12	H24	1.091682
C12	H23	1.089592
C13	C17	1.384690
C14	H25	1.081771
C14	C18	1.382776
C15	H27	1.089037
C15	H28	1.090371
C15	H26	1.089853
C16	H30	1.089422
C16	H29	1.089655
C16	H31	1.090449
C17	H32	1.080329
C17	C19	1.384275
C18	C19	1.386032
C18	H33	1.080643
C20	H34	1.081135

Total SCF energy

	Value	Units
Total Energy	-2488.77668719	Eh
Nuclear Repulsion	2310.19448982	Eh
Electronic Energy	-4798.97117701	Eh
One Electron Energy	-8024.07474237	Eh
Two Electron Energy	3225.10356536	Eh
Potential Energy	-4971.54781216	Eh
Kinetic Energy	2482.77112498	Eh
Virial Ratio	2.00241889
Dispersion correction	-0.020658345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.84252	-31.84368	0.99884
y	9.76010	-9.82749	-0.06739
z	-16.74425	15.94413	-0.80012
μ [Debye]			3.25749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77668719	Eh
Final Single Point Energy	-2488.79734553
Nuclear Repulsion	2310.19448982	Eh
Dispersion correction	-0.020658345	Eh

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