Chlorfenvinphos_CONF318_gas

Title:	Chlorfenvinphos_CONF318_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386120
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_CONF318_gas
Cl	0.088046	-0.406819	2.878820
Cl	-4.018084	2.578722	1.185555
Cl	-1.630978	-3.540791	0.020853
P	1.866306	0.041700	-1.028351
O	1.457503	-1.112732	0.036352
O	1.646225	1.360482	-0.179205
O	3.447526	-0.101730	-1.028206
O	1.169557	-0.058171	-2.319915
C	-0.879618	-0.540996	0.363985
C	0.156683	-1.551482	0.079377
C	1.415890	2.629507	-0.807259
C	4.080026	-1.136592	-1.794636
C	-0.985011	0.056010	1.616472
C	-1.762713	-0.144084	-0.633726
C	0.422466	3.405811	0.020843
C	4.413039	-0.667074	-3.192128
C	-1.951782	1.011539	1.879937
C	-2.734972	0.811209	-0.394840
C	-2.820037	1.380072	0.865940
C	-0.070432	-2.843792	-0.111614
H	2.371015	3.155545	-0.869679
H	1.041092	2.487354	-1.822902
H	4.983031	-1.395967	-1.242536
H	3.454324	-2.032924	-1.828171
H	-1.674243	-0.588010	-1.615592
H	0.777011	3.543909	1.041684
H	0.269955	4.391108	-0.419903
H	-0.540808	2.898803	0.055697
H	3.510928	-0.438826	-3.757118
H	5.045256	0.219918	-3.169156
H	4.955734	-1.450391	-3.722165
H	-2.024332	1.461358	2.859495
H	-3.413890	1.112576	-1.179603
H	0.726995	-3.538082	-0.338257

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	1.720228
Cl2	C19	1.724596
Cl3	C20	1.714252
P4	O8	1.470908
P4	O6	1.583878
P4	O7	1.587712
P4	O5	1.622783
O5	C10	1.373494
O6	C11	1.434549
O7	C12	1.434716
C9	C10	1.475128
C9	C13	1.391491
C9	C14	1.390260
C10	C20	1.325943
C11	H21	1.092189
C11	H22	1.091884
C11	C15	1.508407
C12	H23	1.089728
C12	C16	1.511400
C12	H24	1.093636
C13	C17	1.384592
C14	C18	1.383813
C14	H25	1.081184
C15	H27	1.090104
C15	H28	1.089114
C15	H26	1.089445
C16	H31	1.090432
C16	H29	1.088630
C16	H30	1.089487
C17	C19	1.384873
C17	H32	1.080340
C18	C19	1.385788
C18	H33	1.080558
C20	H34	1.081340

Total SCF energy

	Value	Units
Total Energy	-2488.77989542	Eh
Nuclear Repulsion	2307.07585013	Eh
Electronic Energy	-4795.85574556	Eh
One Electron Energy	-8017.67445344	Eh
Two Electron Energy	3221.81870788	Eh
Potential Energy	-4971.56211757	Eh
Kinetic Energy	2482.78222214	Eh
Virial Ratio	2.00241571
Dispersion correction	-0.020947357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.29852	-23.49715	0.80137
y	11.18087	-10.81090	0.36997
z	-19.99529	19.57938	-0.41591
μ [Debye]			2.48010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77989542	Eh
Final Single Point Energy	-2488.80084278
Nuclear Repulsion	2307.07585013	Eh
Dispersion correction	-0.020947357	Eh

Report data

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