Chlorfenvinphos_CONF153_water

Title:	Chlorfenvinphos_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385929
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_CONF153_water
Cl	-1.043185	0.864927	2.560521
Cl	-4.558554	1.492993	-1.432881
Cl	-1.256994	-3.542765	1.439301
P	1.836529	0.384642	-0.187186
O	1.343798	-0.646326	0.959680
O	3.380374	0.460066	0.142125
O	1.757087	-0.533341	-1.475020
O	1.113777	1.672799	-0.241180
C	-1.019458	-0.651900	0.330366
C	0.156700	-1.345022	0.885682
C	3.971956	1.518205	0.936588
C	1.559876	0.026517	-2.797212
C	-1.635529	0.395070	1.009828
C	-1.528935	-1.024926	-0.908818
C	5.102925	2.144438	0.164723
C	2.733505	0.853018	-3.260895
C	-2.726287	1.062030	0.481147
C	-2.617608	-0.374106	-1.462907
C	-3.202217	0.665980	-0.759181
C	0.168796	-2.587296	1.349753
H	3.220408	2.263826	1.195862
H	4.325126	1.059808	1.859503
H	1.418621	-0.840315	-3.439034
H	0.635375	0.605367	-2.806254
H	-1.061503	-1.834725	-1.452666
H	5.570125	2.912820	0.780929
H	5.868121	1.411985	-0.092096
H	4.746848	2.617284	-0.750735
H	2.851061	1.768569	-2.680477
H	3.663882	0.287433	-3.218906
H	2.565892	1.144226	-4.298141
H	-3.194474	1.870883	1.024449
H	-2.998949	-0.675835	-2.428203
H	1.065325	-3.062775	1.724717

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	1.725192
Cl2	C19	1.725535
Cl3	C20	1.718667
P4	O5	1.618944
P4	O7	1.583515
P4	O6	1.580377
P4	O8	1.478051
O5	C10	1.379440
O6	C11	1.449413
O7	C12	1.449319
C9	C10	1.473819
C9	C14	1.390788
C9	C13	1.391890
C10	C20	1.326180
C11	C15	1.505667
C11	H21	1.089953
C11	H22	1.089325
C12	C16	1.508480
C12	H23	1.087790
C12	H24	1.090803
C13	C17	1.383507
C14	C18	1.384121
C14	H25	1.081683
C15	H26	1.090136
C15	H28	1.090155
C15	H27	1.089940
C16	H31	1.090310
C16	H30	1.089610
C16	H29	1.090384
C17	H32	1.081027
C17	C19	1.386282
C18	C19	1.385199
C18	H33	1.080860
C20	H34	1.081870

Solvation input


CPCM Dielectric	-0.03004045Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2488.78803404	Eh
Nuclear Repulsion	2289.16335127	Eh
Electronic Energy	-4777.95138530	Eh
One Electron Energy	-7983.19979740	Eh
Two Electron Energy	3205.24841209	Eh
Potential Energy	-4971.50117280	Eh
Kinetic Energy	2482.71313877	Eh
Virial Ratio	2.00244688
Dispersion correction	-0.019934236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.13902	-33.71190	1.42712
y	10.13222	-10.52024	-0.38803
z	-17.24901	16.00517	-1.24384
μ [Debye]			4.91191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78803404	Eh
Final Single Point Energy	-2488.80796827
CPCM Dielectric	-0.03004045	Eh
Nuclear Repulsion	2289.16335127	Eh
Dispersion correction	-0.019934236	Eh

Report data

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