Chlorfenvinphos_CONF333_water

Title:	Chlorfenvinphos_CONF333_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385887
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_CONF333_water
Cl	0.463173	-0.400111	2.502703
Cl	-3.721950	2.673547	1.190122
Cl	-1.736575	-3.687217	0.032543
P	1.730398	-0.179481	-1.467128
O	1.373933	-1.325925	-0.385906
O	1.409939	1.125006	-0.624351
O	3.292789	-0.333434	-1.616334
O	1.037995	-0.287594	-2.766161
C	-0.895904	-0.680321	0.187025
C	0.069216	-1.730610	-0.181394
C	1.438910	2.446674	-1.206732
C	4.242525	-0.578059	-0.552998
C	-0.781513	0.020631	1.384235
C	-1.909553	-0.320682	-0.694507
C	0.648971	3.366481	-0.314339
C	4.325981	0.534887	0.462262
C	-1.649455	1.047205	1.709513
C	-2.789557	0.705689	-0.396439
C	-2.644755	1.380730	0.804169
C	-0.190658	-3.024279	-0.310068
H	2.478627	2.768364	-1.285756
H	1.011178	2.419902	-2.210251
H	4.007457	-1.530914	-0.077027
H	5.193360	-0.693181	-1.069017
H	-2.005549	-0.847269	-1.634713
H	0.694607	4.377846	-0.717029
H	-0.399609	3.071440	-0.264956
H	1.055559	3.390414	0.696805
H	3.442415	0.594593	1.096147
H	5.179798	0.337041	1.110844
H	4.488717	1.502049	-0.013695
H	-1.549013	1.579433	2.645082
H	-3.568282	0.975717	-1.095892
H	0.561901	-3.740967	-0.612012

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	1.725467
Cl2	C19	1.726466
Cl3	C20	1.716604
P4	O7	1.577032
P4	O8	1.476007
P4	O5	1.615686
P4	O6	1.585766
O5	C10	1.381261
O6	C11	1.444581
O7	C12	1.446556
C9	C13	1.392024
C9	C10	1.473193
C9	C14	1.390656
C10	C20	1.325772
C11	H21	1.091211
C11	H22	1.091202
C11	C15	1.505461
C12	C16	1.508763
C12	H23	1.090751
C12	H24	1.087941
C13	C17	1.383106
C14	H25	1.081895
C14	C18	1.384445
C15	H26	1.089542
C15	H27	1.090416
C15	H28	1.090091
C16	H29	1.089066
C16	H31	1.090147
C16	H30	1.090323
C17	C19	1.386185
C17	H32	1.081039
C18	C19	1.384958
C18	H33	1.081001
C20	H34	1.082200

Solvation input


CPCM Dielectric	-0.03115165Eh
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	-2488.78830445	Eh
Nuclear Repulsion	2334.23463519	Eh
Electronic Energy	-4823.02293964	Eh
One Electron Energy	-8072.50816720	Eh
Two Electron Energy	3249.48522756	Eh
Potential Energy	-4971.51550425	Eh
Kinetic Energy	2482.72719980	Eh
Virial Ratio	2.00244131
Dispersion correction	-0.022174818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.36464	-23.06669	1.29796
y	15.75081	-14.69020	1.06061
z	-7.16315	8.21093	1.04778
μ [Debye]			5.02442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78830445	Eh
Final Single Point Energy	-2488.81047927
CPCM Dielectric	-0.03115165	Eh
Nuclear Repulsion	2334.23463519	Eh
Dispersion correction	-0.022174818	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License