Chlorfenvinphos_CONF565_water

Title:	Chlorfenvinphos_CONF565_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385853
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_CONF565_water
Cl	-0.326842	-0.318028	2.769782
Cl	-4.531352	2.488342	1.003962
Cl	-1.560508	-3.296589	-0.637465
P	2.155243	-0.147915	-1.190351
O	1.265958	-0.636526	0.080205
O	1.561265	1.223735	-1.693212
O	3.499811	0.250966	-0.464790
O	2.202401	-1.152566	-2.271493
C	-1.115663	-0.328830	0.185654
C	0.025887	-1.216043	-0.095947
C	1.671124	2.514198	-1.046598
C	4.390783	-0.737688	0.110092
C	-1.352698	0.161303	1.466472
C	-1.964892	0.073378	-0.839415
C	0.793919	2.654002	0.172101
C	5.385878	-1.243135	-0.902879
C	-2.398717	1.027675	1.732225
C	-3.020776	0.936821	-0.602667
C	-3.223390	1.406136	0.685182
C	-0.054926	-2.487109	-0.466992
H	2.716259	2.710951	-0.807520
H	1.368716	3.222856	-1.814913
H	4.891407	-0.220985	0.926359
H	3.814484	-1.557326	0.542871
H	-1.792266	-0.288675	-1.844254
H	-0.252138	2.453570	-0.059022
H	1.108168	2.009300	0.991866
H	0.863380	3.684580	0.521889
H	4.905568	-1.806780	-1.701508
H	5.958241	-0.426778	-1.342899
H	6.087773	-1.909780	-0.401531
H	-2.568404	1.394696	2.734854
H	-3.669469	1.239365	-1.412600
H	0.814435	-3.098858	-0.666954

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	1.726487
Cl2	C19	1.727297
Cl3	C20	1.717875
P4	O6	1.577055
P4	O7	1.579053
P4	O8	1.476623
P4	O5	1.626002
O5	C10	1.380089
O6	C11	1.447575
O7	C12	1.449744
C9	C13	1.391729
C9	C10	1.472950
C9	C14	1.390585
C10	C20	1.326580
C11	H21	1.090035
C11	H22	1.088097
C11	C15	1.508065
C12	H23	1.088071
C12	H24	1.091432
C12	C16	1.507249
C13	C17	1.383973
C14	H25	1.081935
C14	C18	1.384368
C15	H28	1.090535
C15	H26	1.089874
C15	H27	1.089223
C16	H31	1.090148
C16	H30	1.089796
C16	H29	1.089129
C17	C19	1.385503
C17	H32	1.081093
C18	C19	1.385592
C18	H33	1.080892
C20	H34	1.081670

Solvation input


CPCM Dielectric	-0.03092607Eh
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	-2488.78838635	Eh
Nuclear Repulsion	2287.46629927	Eh
Electronic Energy	-4776.25468562	Eh
One Electron Energy	-7978.67439866	Eh
Two Electron Energy	3202.41971304	Eh
Potential Energy	-4971.49225888	Eh
Kinetic Energy	2482.70387253	Eh
Virial Ratio	2.00245076
Dispersion correction	-0.020897329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.79925	-28.96634	0.83292
y	8.79264	-7.42087	1.37177
z	-7.39400	8.53049	1.13649
μ [Debye]			4.99843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78838635	Eh
Final Single Point Energy	-2488.80928368
CPCM Dielectric	-0.03092607	Eh
Nuclear Repulsion	2287.46629927	Eh
Dispersion correction	-0.020897329	Eh

Report data

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