Chlorfenvinphos_CONF498_water

Title:	Chlorfenvinphos_CONF498_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385865
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_CONF498_water
Cl	-1.272791	1.400660	1.669099
Cl	-4.709280	0.335691	-2.292218
Cl	-1.196322	-1.761602	3.132540
P	2.116981	0.174987	-0.006986
O	1.269983	-1.200503	0.114582
O	3.267046	-0.270181	-0.995020
O	1.166452	1.055863	-0.914354
O	2.522552	0.750608	1.292509
C	-1.106939	-0.829662	0.144675
C	0.112213	-1.213044	0.877175
C	4.509512	-0.853156	-0.528139
C	1.276827	2.498305	-0.971601
C	-1.808888	0.340857	0.417532
C	-1.539060	-1.623837	-0.913741
C	5.660188	-0.173707	-1.221906
C	2.500101	2.949433	-1.730220
C	-2.922208	0.707545	-0.321739
C	-2.646561	-1.281618	-1.667878
C	-3.328434	-0.115440	-1.358582
C	0.192227	-1.618534	2.136116
H	4.596703	-0.747875	0.554117
H	4.474804	-1.916747	-0.762454
H	0.366696	2.820083	-1.473332
H	1.263807	2.904556	0.040345
H	-0.999962	-2.532107	-1.149665
H	6.592555	-0.638256	-0.900009
H	5.593793	-0.274467	-2.305260
H	5.708163	0.885877	-0.969306
H	3.425433	2.713744	-1.203191
H	2.540172	2.506864	-2.725317
H	2.458886	4.032483	-1.848382
H	-3.453091	1.622474	-0.098748
H	-2.967567	-1.915155	-2.482610
H	1.127031	-1.896252	2.604863

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	1.725399
Cl2	C19	1.726827
Cl3	C20	1.715050
P4	O8	1.478010
P4	O5	1.619925
P4	O6	1.580201
P4	O7	1.582013
O5	C10	1.386411
O6	C11	1.449676
O7	C12	1.447791
C9	C13	1.391869
C9	C10	1.473048
C9	C14	1.392008
C10	C20	1.325050
C11	H22	1.089649
C11	H21	1.090855
C11	C15	1.505662
C12	H24	1.090525
C12	C16	1.508449
C12	H23	1.087940
C13	C17	1.385808
C14	H25	1.082239
C14	C18	1.382894
C15	H26	1.090290
C15	H27	1.090054
C15	H28	1.090333
C16	H29	1.090664
C16	H30	1.089812
C16	H31	1.090256
C17	H32	1.081044
C17	C19	1.384690
C18	H33	1.080834
C18	C19	1.385852
C20	H34	1.081993

Solvation input


CPCM Dielectric	-0.03021666Eh
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	-2488.78889127	Eh
Nuclear Repulsion	2286.65178584	Eh
Electronic Energy	-4775.44067711	Eh
One Electron Energy	-7978.10051014	Eh
Two Electron Energy	3202.65983303	Eh
Potential Energy	-4971.51091116	Eh
Kinetic Energy	2482.72201989	Eh
Virial Ratio	2.00244364
Dispersion correction	-0.019475702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.05046	-36.03391	1.01655
y	6.91202	-7.23628	-0.32426
z	-15.44410	13.87833	-1.56576
μ [Debye]			4.81611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78889127	Eh
Final Single Point Energy	-2488.80836697
CPCM Dielectric	-0.03021666	Eh
Nuclear Repulsion	2286.65178584	Eh
Dispersion correction	-0.019475702	Eh

Report data

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