Chlorfenvinphos_CONF19_gas

Title:	Chlorfenvinphos_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386148
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_CONF19_gas
Cl	-0.648810	1.089696	2.340570
Cl	-4.589332	1.301665	-1.272432
Cl	-0.876364	-3.567975	1.373432
P	1.972697	0.514360	-0.379759
O	1.560715	-0.563642	0.754999
O	3.536409	0.614856	-0.108586
O	1.875424	-0.390888	-1.683674
O	1.243918	1.790022	-0.387250
C	-0.833777	-0.641409	0.274829
C	0.401324	-1.291158	0.748219
C	4.076260	1.683086	0.682000
C	1.881389	0.222132	-2.982153
C	-1.381331	0.467622	0.914451
C	-1.484410	-1.138401	-0.849276
C	3.751533	1.540752	2.152655
C	0.481193	0.518534	-3.466120
C	-2.534983	1.071874	0.444245
C	-2.639791	-0.555441	-1.334512
C	-3.152961	0.553266	-0.681250
C	0.485274	-2.540368	1.193560
H	5.152085	1.633657	0.518339
H	3.721155	2.642062	0.299718
H	2.485443	1.133101	-2.977111
H	2.380060	-0.492077	-3.637151
H	-1.067225	-1.998872	-1.354547
H	4.277393	2.312863	2.714926
H	2.685733	1.661907	2.345766
H	4.065326	0.570905	2.536877
H	0.526546	0.951955	-4.465957
H	-0.118862	-0.388986	-3.523802
H	-0.023140	1.226955	-2.811079
H	-2.945674	1.932554	0.951854
H	-3.133463	-0.953850	-2.209294
H	1.428618	-2.969990	1.500851

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	1.719703
Cl2	C19	1.724169
Cl3	C20	1.715339
P4	O6	1.590229
P4	O7	1.590324
P4	O5	1.618485
P4	O8	1.469180
O5	C10	1.368763
O6	C11	1.434427
O7	C12	1.435924
C9	C10	1.473685
C9	C14	1.390660
C9	C13	1.392437
C10	C20	1.328872
C11	C15	1.512790
C11	H22	1.091730
C11	H21	1.089324
C12	H23	1.093056
C12	H24	1.089858
C12	C16	1.510837
C13	C17	1.384604
C14	H25	1.081551
C14	C18	1.382100
C15	H26	1.090336
C15	H27	1.089908
C15	H28	1.089356
C16	H29	1.090681
C16	H30	1.089489
C16	H31	1.088711
C17	H32	1.080326
C17	C19	1.384771
C18	H33	1.080595
C18	C19	1.385397
C20	H34	1.081157

Total SCF energy

	Value	Units
Total Energy	-2488.77733818	Eh
Nuclear Repulsion	2322.21034301	Eh
Electronic Energy	-4810.98768120	Eh
One Electron Energy	-8048.16454439	Eh
Two Electron Energy	3237.17686320	Eh
Potential Energy	-4971.54335722	Eh
Kinetic Energy	2482.76601904	Eh
Virial Ratio	2.00242122
Dispersion correction	-0.021021512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.16755	-24.21195	0.95560
y	7.87551	-7.97479	-0.09929
z	-12.60416	11.89612	-0.70804
μ [Debye]			3.03353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77733818	Eh
Final Single Point Energy	-2488.7983597
Nuclear Repulsion	2322.21034301	Eh
Dispersion correction	-0.021021512	Eh

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