Chlorfenvinphos_CONF284_water

Title:	Chlorfenvinphos_CONF284_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385898
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_CONF284_water
Cl	-1.159380	0.707471	2.401671
Cl	-4.329822	1.154518	-1.876161
Cl	-1.093313	-2.702231	2.626233
P	2.029936	0.220939	-0.402321
O	1.566943	-1.229089	0.151487
O	3.606199	0.074066	-0.409661
O	1.663116	0.089721	-1.935932
O	1.472876	1.367378	0.344213
C	-0.827215	-0.797118	0.169507
C	0.354116	-1.429552	0.781948
C	4.392149	0.448171	0.750435
C	1.705505	1.254134	-2.800132
C	-1.571090	0.191341	0.810595
C	-1.194967	-1.164497	-1.122728
C	4.836901	1.885521	0.663492
C	0.378677	1.970067	-2.827631
C	-2.651564	0.796209	0.188977
C	-2.271479	-0.578563	-1.762276
C	-2.987157	0.401851	-1.095121
C	0.355393	-2.247308	1.825942
H	3.831072	0.260673	1.667382
H	5.245569	-0.227196	0.744550
H	2.512260	1.923444	-2.494273
H	1.960090	0.864994	-3.784003
H	-0.631277	-1.931995	-1.636408
H	5.394236	2.073640	-0.253829
H	3.995686	2.575982	0.708859
H	5.494675	2.105650	1.504317
H	0.116534	2.384990	-1.855192
H	0.441625	2.796088	-3.536232
H	-0.424749	1.311264	-3.154958
H	-3.216549	1.564596	0.697774
H	-2.541663	-0.881167	-2.764006
H	1.259668	-2.688398	2.223443

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	1.722620
Cl2	C19	1.726059
Cl3	C20	1.716441
P4	O6	1.583108
P4	O7	1.582320
P4	O5	1.619768
P4	O8	1.477143
O5	C10	1.381527
O6	C11	1.450343
O7	C12	1.450688
C9	C13	1.393340
C9	C10	1.473296
C9	C14	1.392868
C10	C20	1.326141
C11	H22	1.088339
C11	H21	1.091217
C11	C15	1.507096
C12	H24	1.088230
C12	H23	1.091961
C12	C16	1.507909
C13	C17	1.385532
C14	H25	1.081974
C14	C18	1.382468
C15	H28	1.090005
C15	H27	1.089237
C15	H26	1.089720
C16	H30	1.090132
C16	H29	1.089274
C16	H31	1.089338
C17	C19	1.384575
C17	H32	1.080972
C18	H33	1.080755
C18	C19	1.385100
C20	H34	1.081795

Solvation input


CPCM Dielectric	-0.02936884Eh
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	-2488.78720036	Eh
Nuclear Repulsion	2316.09800975	Eh
Electronic Energy	-4804.88521011	Eh
One Electron Energy	-8037.18386292	Eh
Two Electron Energy	3232.29865281	Eh
Potential Energy	-4971.51457722	Eh
Kinetic Energy	2482.72737686	Eh
Virial Ratio	2.00244079
Dispersion correction	-0.020763020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.30952	-27.80010	1.50942
y	12.25088	-12.43631	-0.18543
z	-15.19889	13.91799	-1.28090
μ [Debye]			5.05393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78720036	Eh
Final Single Point Energy	-2488.80796338
CPCM Dielectric	-0.02936884	Eh
Nuclear Repulsion	2316.09800975	Eh
Dispersion correction	-0.020763020	Eh

Report data

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