Chlorfenvinphos_CONF9_water

Title:	Chlorfenvinphos_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385843
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_CONF9_water
Cl	-0.739317	0.964636	2.482179
Cl	-4.582606	1.462504	-1.217546
Cl	-0.990342	-3.537603	1.461637
P	1.872461	0.433145	-0.445399
O	1.485992	-0.578675	0.759774
O	3.437753	0.533025	-0.233189
O	1.704724	-0.513600	-1.702061
O	1.137167	1.714854	-0.468916
C	-0.913031	-0.639878	0.318396
C	0.316029	-1.306190	0.783653
C	4.035247	1.604697	0.536652
C	1.350674	0.001168	-3.007738
C	-1.465091	0.435833	1.008540
C	-1.531855	-1.058699	-0.854994
C	3.789554	1.458477	2.017659
C	2.476485	0.781051	-3.638810
C	-2.595773	1.088846	0.550340
C	-2.663475	-0.424140	-1.336611
C	-3.179311	0.648270	-0.627433
C	0.396139	-2.546106	1.248383
H	5.097664	1.542078	0.311328
H	3.670471	2.563567	0.166701
H	1.112533	-0.883908	-3.593913
H	0.443768	0.601696	-2.925475
H	-1.114377	-1.890461	-1.406446
H	4.128010	0.490768	2.387015
H	4.352515	2.231271	2.541640
H	2.738511	1.587718	2.279678
H	2.189102	1.052338	-4.654909
H	2.690652	1.706070	-3.102180
H	3.389443	0.188979	-3.696627
H	-3.011619	1.922207	1.099280
H	-3.128574	-0.760772	-2.252324
H	1.332394	-2.993352	1.555064

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	1.725686
Cl2	C19	1.726397
Cl3	C20	1.717811
P4	O6	1.582766
P4	O5	1.620364
P4	O7	1.582296
P4	O8	1.477832
O5	C10	1.377919
O6	C11	1.448494
O7	C12	1.447456
C9	C10	1.473440
C9	C14	1.391114
C9	C13	1.392201
C10	C20	1.326568
C11	C15	1.508352
C11	H22	1.090576
C11	H21	1.087852
C12	C16	1.507952
C12	H24	1.090816
C12	H23	1.087967
C13	C17	1.383768
C14	C18	1.383902
C14	H25	1.081765
C15	H27	1.090271
C15	H28	1.090893
C15	H26	1.089696
C16	H29	1.090249
C16	H31	1.089672
C16	H30	1.090642
C17	H32	1.081089
C17	C19	1.386280
C18	C19	1.385310
C18	H33	1.080818
C20	H34	1.081968

Solvation input


CPCM Dielectric	-0.02966817Eh
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	-2488.78836283	Eh
Nuclear Repulsion	2309.65371132	Eh
Electronic Energy	-4798.44207416	Eh
One Electron Energy	-8024.17930226	Eh
Two Electron Energy	3225.73722811	Eh
Potential Energy	-4971.50482649	Eh
Kinetic Energy	2482.71646366	Eh
Virial Ratio	2.00244567
Dispersion correction	-0.020449218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.72528	-28.52534	1.19994
y	8.01295	-8.48707	-0.47411
z	-14.08834	12.89540	-1.19295
μ [Debye]			4.46645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78836283	Eh
Final Single Point Energy	-2488.80881205
CPCM Dielectric	-0.02966817	Eh
Nuclear Repulsion	2309.65371132	Eh
Dispersion correction	-0.020449218	Eh

Report data

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