Chlorfenvinphos_CONF519_water

Title:	Chlorfenvinphos_CONF519_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385861
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_CONF519_water
Cl	-1.587109	1.894356	1.833268
Cl	-4.689158	0.091622	-2.133782
Cl	-0.477167	-2.767728	2.268956
P	2.290753	0.759396	0.014161
O	1.112659	0.647442	1.107588
O	3.266610	-0.383632	0.511380
O	1.706600	0.193097	-1.348813
O	2.820045	2.136411	-0.025517
C	-0.982852	-0.315628	0.392603
C	0.250949	-0.431601	1.187091
C	4.483943	-0.682393	-0.215768
C	1.363578	1.058839	-2.458852
C	-1.877068	0.733711	0.588874
C	-1.268394	-1.241930	-0.606455
C	5.445418	-1.352788	0.728375
C	0.089496	1.832562	-2.232765
C	-3.020898	0.868184	-0.179362
C	-2.405410	-1.133193	-1.387675
C	-3.268599	-0.071873	-1.166003
C	0.570808	-1.435935	1.993023
H	4.234807	-1.332824	-1.055044
H	4.915778	0.238404	-0.612668
H	2.200070	1.728079	-2.662421
H	1.261712	0.386970	-3.308655
H	-0.580262	-2.056536	-0.787192
H	5.708290	-0.700074	1.560349
H	5.036944	-2.282260	1.124776
H	6.361099	-1.593573	0.188527
H	0.152535	2.495659	-1.369276
H	-0.093935	2.455221	-3.109286
H	-0.769055	1.174327	-2.111013
H	-3.704475	1.688022	-0.007665
H	-2.605041	-1.859371	-2.163104
H	1.498088	-1.465862	2.549106

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	1.726178
Cl2	C19	1.726648
Cl3	C20	1.716992
P4	O7	1.587333
P4	O8	1.475769
P4	O5	1.611217
P4	O6	1.583047
O5	C10	1.383184
O6	C11	1.449104
O7	C12	1.448917
C9	C14	1.392008
C9	C10	1.472048
C9	C13	1.392572
C10	C20	1.326847
C11	C15	1.505081
C11	H21	1.090648
C11	H22	1.091732
C12	H23	1.090432
C12	H24	1.088095
C12	C16	1.507663
C13	C17	1.384419
C14	C18	1.383811
C14	H25	1.081561
C15	H27	1.089910
C15	H26	1.089641
C15	H28	1.089901
C16	H29	1.090543
C16	H30	1.090706
C16	H31	1.088672
C17	H32	1.081153
C17	C19	1.385108
C18	C19	1.385869
C18	H33	1.080961
C20	H34	1.081652

Solvation input


CPCM Dielectric	-0.03173017Eh
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	-2488.78950982	Eh
Nuclear Repulsion	2294.20354072	Eh
Electronic Energy	-4782.99305054	Eh
One Electron Energy	-7992.09531894	Eh
Two Electron Energy	3209.10226840	Eh
Potential Energy	-4971.50311727	Eh
Kinetic Energy	2482.71360745	Eh
Virial Ratio	2.00244728
Dispersion correction	-0.020958258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.52729	-28.97890	0.54839
y	-0.87706	-0.89812	-1.77518
z	-14.19273	12.44604	-1.74668
μ [Debye]			6.48179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78950982	Eh
Final Single Point Energy	-2488.81046808
CPCM Dielectric	-0.03173017	Eh
Nuclear Repulsion	2294.20354072	Eh
Dispersion correction	-0.020958258	Eh

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