Chlorfenvinphos_CONF214_water

Title:	Chlorfenvinphos_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385910
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_CONF214_water
Cl	-0.890664	1.649534	2.064506
Cl	-3.940658	1.050958	-2.295255
Cl	-1.149790	-3.074480	2.211923
P	2.380496	0.117132	0.104528
O	1.497854	-0.294853	1.393364
O	2.187129	-1.149786	-0.818679
O	1.568883	1.251135	-0.654754
O	3.740545	0.493091	0.534501
C	-0.742864	-0.517401	0.457861
C	0.330676	-1.028513	1.326934
C	2.991182	-1.402760	-1.997429
C	1.765041	2.648673	-0.330638
C	-1.350317	0.713258	0.689195
C	-1.151120	-1.252523	-0.650533
C	2.722491	-0.435321	-3.123860
C	0.809547	3.457746	-1.165933
C	-2.334644	1.208721	-0.147948
C	-2.134088	-0.783598	-1.503740
C	-2.713671	0.447037	-1.241724
C	0.272186	-2.121549	2.076490
H	4.045001	-1.399355	-1.715805
H	2.725290	-2.416038	-2.290136
H	1.584262	2.808828	0.733583
H	2.798372	2.922756	-0.546693
H	-0.684929	-2.206733	-0.855765
H	1.660452	-0.378307	-3.361424
H	3.092422	0.567737	-2.913843
H	3.242986	-0.793925	-4.012338
H	-0.229309	3.208557	-0.948013
H	0.953985	4.515037	-0.944323
H	0.988988	3.312231	-2.231274
H	-2.796043	2.165918	0.051407
H	-2.435655	-1.368757	-2.360947
H	1.112585	-2.465444	2.665301

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	1.726086
Cl2	C19	1.726310
Cl3	C20	1.717101
P4	O5	1.615514
P4	O8	1.475112
P4	O7	1.587825
P4	O6	1.579488
O5	C10	1.380208
O6	C11	1.449120
O7	C12	1.447978
C9	C10	1.472756
C9	C14	1.391264
C9	C13	1.391774
C10	C20	1.326643
C11	H21	1.090806
C11	H22	1.087708
C11	C15	1.508966
C12	H23	1.091282
C12	H24	1.090676
C12	C16	1.505087
C13	C17	1.383904
C14	H25	1.081652
C14	C18	1.383502
C15	H26	1.089777
C15	H28	1.090369
C15	H27	1.089533
C16	H31	1.090103
C16	H30	1.089880
C16	H29	1.090324
C17	C19	1.385702
C17	H32	1.081137
C18	C19	1.385291
C18	H33	1.080813
C20	H34	1.082235

Solvation input


CPCM Dielectric	-0.03100642Eh
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	-2488.78883051	Eh
Nuclear Repulsion	2335.69602828	Eh
Electronic Energy	-4824.48485879	Eh
One Electron Energy	-8075.17563692	Eh
Two Electron Energy	3250.69077813	Eh
Potential Energy	-4971.51444671	Eh
Kinetic Energy	2482.72561620	Eh
Virial Ratio	2.00244216
Dispersion correction	-0.021796056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.02296	-21.54524	-0.52228
y	8.00720	-8.12354	-0.11635
z	-20.19085	18.25797	-1.93288
μ [Debye]			5.09777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78883051	Eh
Final Single Point Energy	-2488.81062657
CPCM Dielectric	-0.03100642	Eh
Nuclear Repulsion	2335.69602828	Eh
Dispersion correction	-0.021796056	Eh

Report data

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