Chlorfenvinphos_CONF532_gas

Title:	Chlorfenvinphos_CONF532_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386073
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_CONF532_gas
Cl	-0.058926	-0.282224	2.717472
Cl	-4.343915	2.412838	0.971105
Cl	-1.367495	-3.497052	-0.196113
P	1.891156	0.209126	-1.378685
O	1.435442	-0.740943	-0.127612
O	2.585036	1.421652	-0.618335
O	3.130843	-0.525964	-2.031095
O	0.799278	0.464909	-2.321379
C	-0.949492	-0.437750	0.170705
C	0.192542	-1.327650	-0.114351
C	1.915642	2.221950	0.367365
C	4.442491	-0.649836	-1.473003
C	-1.135424	0.122890	1.429835
C	-1.851105	-0.104304	-0.834945
C	0.743258	3.008252	-0.178606
C	4.516973	-1.633376	-0.325398
C	-2.176722	0.999143	1.689479
C	-2.900734	0.764756	-0.600502
C	-3.050370	1.315082	0.662884
C	0.110901	-2.636498	-0.308432
H	1.607300	1.587779	1.201631
H	2.684497	2.898696	0.738762
H	5.061666	-0.992035	-2.301450
H	4.812719	0.330728	-1.169088
H	-1.707999	-0.518078	-1.822455
H	1.036368	3.615791	-1.033825
H	-0.084560	2.370273	-0.483730
H	0.375699	3.676762	0.600471
H	4.116032	-2.605919	-0.609572
H	5.561512	-1.773642	-0.045380
H	3.982615	-1.284976	0.556784
H	-2.306852	1.420415	2.675838
H	-3.587737	1.020700	-1.394340
H	0.980776	-3.239980	-0.528888

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	1.726550
Cl2	C19	1.724334
Cl3	C20	1.714300
P4	O8	1.465024
P4	O7	1.582030
P4	O6	1.590541
P4	O5	1.635693
O5	C10	1.374482
O6	C11	1.435329
O7	C12	1.430815
C9	C10	1.475609
C9	C13	1.390790
C9	C14	1.391195
C10	C20	1.325676
C11	H22	1.089522
C11	H21	1.092359
C11	C15	1.513552
C12	C16	1.513240
C12	H23	1.089405
C12	H24	1.091301
C13	C17	1.385473
C14	C18	1.382733
C14	H25	1.080215
C15	H28	1.090397
C15	H27	1.088761
C15	H26	1.089228
C16	H31	1.088653
C16	H30	1.090480
C16	H29	1.089655
C17	C19	1.384549
C17	H32	1.080420
C18	C19	1.386144
C18	H33	1.080583
C20	H34	1.081422

Total SCF energy

	Value	Units
Total Energy	-2488.77637766	Eh
Nuclear Repulsion	2315.91209462	Eh
Electronic Energy	-4804.68847227	Eh
One Electron Energy	-8035.17108245	Eh
Two Electron Energy	3230.48261017	Eh
Potential Energy	-4971.52421040	Eh
Kinetic Energy	2482.74783274	Eh
Virial Ratio	2.00242817
Dispersion correction	-0.022008589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.26104	-26.07026	1.19077
y	7.89325	-7.67633	0.21691
z	-6.96263	7.62363	0.66099
μ [Debye]			3.50538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77637766	Eh
Final Single Point Energy	-2488.79838625
Nuclear Repulsion	2315.91209462	Eh
Dispersion correction	-0.022008589	Eh

Report data

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