Chlorfenvinphos_CONF121_water

Title:	Chlorfenvinphos_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385933
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_CONF121_water
Cl	-0.458453	-0.911792	2.367667
Cl	-4.099350	2.555678	0.584674
Cl	-1.264202	-3.536006	0.354954
P	2.124641	0.255726	-0.952616
O	1.226289	-1.030987	-1.338684
O	1.198701	1.431722	-1.461490
O	2.054941	0.393710	0.623569
O	3.470744	0.135527	-1.547894
C	-0.910921	-0.507564	-0.281884
C	0.139942	-1.485376	-0.615254
C	1.580187	2.822755	-1.330976
C	3.090430	-0.106991	1.499772
C	-1.251270	-0.174183	1.026949
C	-1.582273	0.139219	-1.318035
C	2.321392	3.305078	-2.551531
C	3.230342	-1.608552	1.463097
C	-2.234401	0.763940	1.301804
C	-2.565851	1.077855	-1.070399
C	-2.879381	1.381686	0.245411
C	0.095026	-2.789785	-0.378230
H	0.642415	3.360773	-1.203911
H	2.169903	2.971920	-0.424605
H	4.032833	0.382106	1.249832
H	2.792827	0.228922	2.490724
H	-1.333722	-0.104677	-2.342568
H	3.286045	2.811726	-2.664992
H	1.738343	3.148458	-3.458893
H	2.503858	4.375539	-2.453972
H	3.970844	-1.903952	2.207089
H	2.293967	-2.108586	1.707254
H	3.580765	-1.969338	0.495581
H	-2.484544	1.010561	2.324117
H	-3.077113	1.561433	-1.890721
H	0.896867	-3.461094	-0.656196

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	1.723412
Cl2	C19	1.726754
Cl3	C20	1.715198
P4	O5	1.616080
P4	O8	1.476752
P4	O7	1.583748
P4	O6	1.580912
O5	C10	1.382017
O6	C11	1.448288
O7	C12	1.445915
C9	C14	1.393790
C9	C13	1.392847
C9	C10	1.473623
C10	C20	1.326530
C11	H22	1.091569
C11	C15	1.507241
C11	H21	1.088589
C12	H23	1.090784
C12	H24	1.087838
C12	C16	1.508511
C13	C17	1.386422
C14	C18	1.381950
C14	H25	1.082096
C15	H28	1.090274
C15	H26	1.089415
C15	H27	1.089854
C16	H31	1.090436
C16	H29	1.090472
C16	H30	1.089240
C17	C19	1.383320
C17	H32	1.080980
C18	C19	1.386351
C18	H33	1.080817
C20	H34	1.082067

Solvation input


CPCM Dielectric	-0.02972352Eh
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	-2488.78689080	Eh
Nuclear Repulsion	2339.09149383	Eh
Electronic Energy	-4827.87838463	Eh
One Electron Energy	-8082.04000087	Eh
Two Electron Energy	3254.16161624	Eh
Potential Energy	-4971.50884155	Eh
Kinetic Energy	2482.72195075	Eh
Virial Ratio	2.00244286
Dispersion correction	-0.021492204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.83579	-26.08630	-0.25051
y	11.99275	-10.96266	1.03009
z	-7.96400	8.69269	0.72869
μ [Debye]			3.26978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.7868908	Eh
Final Single Point Energy	-2488.808383
CPCM Dielectric	-0.02972352	Eh
Nuclear Repulsion	2339.09149383	Eh
Dispersion correction	-0.021492204	Eh

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