Chlorfenvinphos_CONF588_water

Title:	Chlorfenvinphos_CONF588_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385849
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_CONF588_water
Cl	-1.311696	0.976247	2.077065
Cl	-4.303920	0.816040	-2.346630
Cl	-1.252491	-2.311250	2.845419
P	2.233444	0.085987	-0.018804
O	1.469533	-1.323192	0.193077
O	3.543592	-0.442011	-0.729482
O	1.358635	0.726964	-1.170739
O	2.409658	0.893946	1.205676
C	-0.902587	-0.837957	0.101630
C	0.248140	-1.383120	0.842520
C	4.872316	-0.145982	-0.241659
C	1.407733	2.131427	-1.508242
C	-1.682550	0.213602	0.574765
C	-1.194968	-1.353329	-1.159916
C	5.362691	1.171491	-0.784407
C	0.011238	2.587007	-1.839445
C	-2.741314	0.720503	-0.163408
C	-2.238913	-0.861361	-1.918971
C	-3.004276	0.175453	-1.407471
C	0.214204	-2.011302	2.010274
H	4.884025	-0.159010	0.848513
H	5.491609	-0.970242	-0.590480
H	1.813734	2.708309	-0.676025
H	2.079199	2.245435	-2.359480
H	-0.594052	-2.162287	-1.554454
H	5.359937	1.177892	-1.874245
H	4.756687	2.005694	-0.428650
H	6.387212	1.337792	-0.450661
H	-0.421711	2.001173	-2.650542
H	-0.643110	2.523703	-0.970546
H	0.042444	3.628694	-2.158939
H	-3.331665	1.541157	0.219609
H	-2.449197	-1.279380	-2.893221
H	1.104147	-2.400955	2.486686

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	1.725128
Cl2	C19	1.726686
Cl3	C20	1.714243
P4	O8	1.477566
P4	O5	1.616861
P4	O7	1.582118
P4	O6	1.581244
O5	C10	1.384619
O6	C11	1.446068
O7	C12	1.445280
C9	C10	1.473192
C9	C13	1.392112
C9	C14	1.393769
C10	C20	1.326429
C11	H22	1.088395
C11	H21	1.090313
C11	C15	1.506910
C12	H24	1.090170
C12	H23	1.090970
C12	C16	1.505804
C13	C17	1.386661
C14	C18	1.381310
C14	H25	1.082208
C15	H27	1.090733
C15	H28	1.090269
C15	H26	1.089860
C16	H30	1.089571
C16	H31	1.090028
C16	H29	1.090195
C17	H32	1.081059
C17	C19	1.383445
C18	C19	1.386505
C18	H33	1.080797
C20	H34	1.082033

Solvation input


CPCM Dielectric	-0.03090181Eh
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	-2488.78726776	Eh
Nuclear Repulsion	2309.71916401	Eh
Electronic Energy	-4798.50643177	Eh
One Electron Energy	-8024.12211664	Eh
Two Electron Energy	3225.61568487	Eh
Potential Energy	-4971.52220759	Eh
Kinetic Energy	2482.73493983	Eh
Virial Ratio	2.00243777
Dispersion correction	-0.021008544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.43186	-29.24654	1.18532
y	12.08139	-11.93587	0.14551
z	-15.77551	14.00575	-1.76976
μ [Debye]			5.42672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78726776	Eh
Final Single Point Energy	-2488.8082763
CPCM Dielectric	-0.03090181	Eh
Nuclear Repulsion	2309.71916401	Eh
Dispersion correction	-0.021008544	Eh

Report data

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