Chlorfenvinphos_CONF188_water

Title:	Chlorfenvinphos_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385918
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_CONF188_water
Cl	-0.389509	0.851125	2.526668
Cl	-4.720101	1.718534	-0.491018
Cl	-0.930142	-3.655750	0.690768
P	2.076317	0.423030	-0.524373
O	1.516200	-0.590806	0.605780
O	3.384171	0.939920	0.196354
O	2.671249	-0.548498	-1.621729
O	1.100523	1.425734	-1.003118
C	-0.899090	-0.545833	0.260856
C	0.343495	-1.302253	0.485049
C	3.384658	1.658018	1.455046
C	2.464281	-0.336292	-3.038923
C	-1.317186	0.467173	1.120629
C	-1.693797	-0.832697	-0.845037
C	2.800247	3.045328	1.353275
C	1.137262	-0.886623	-3.494618
C	-2.488571	1.171055	0.900254
C	-2.867694	-0.143767	-1.091120
C	-3.253941	0.852612	-0.209926
C	0.437605	-2.618721	0.639028
H	2.867684	1.064972	2.211125
H	4.434812	1.705090	1.735693
H	2.559686	0.724012	-3.276366
H	3.289658	-0.858086	-3.519347
H	-1.379681	-1.601612	-1.538085
H	3.281793	3.626081	0.566842
H	1.725290	3.037320	1.179088
H	2.973838	3.559096	2.299260
H	1.034614	-1.941148	-3.238340
H	0.299421	-0.337321	-3.066126
H	1.071838	-0.798226	-4.579447
H	-2.798917	1.949099	1.583817
H	-3.466134	-0.381864	-1.959003
H	1.389678	-3.112945	0.781571

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	1.727701
Cl2	C19	1.725821
Cl3	C20	1.717218
P4	O8	1.478779
P4	O6	1.580223
P4	O7	1.581771
P4	O5	1.618283
O5	C10	1.376942
O6	C11	1.449128
O7	C12	1.447863
C9	C10	1.471887
C9	C14	1.391707
C9	C13	1.392909
C10	C20	1.328779
C11	H22	1.088027
C11	H21	1.091156
C11	C15	1.508815
C12	H23	1.090746
C12	C16	1.507150
C12	H24	1.088266
C13	C17	1.384254
C14	H25	1.081765
C14	C18	1.383190
C15	H26	1.089788
C15	H27	1.089008
C15	H28	1.090403
C16	H29	1.090063
C16	H31	1.090389
C16	H30	1.089640
C17	H32	1.081169
C17	C19	1.385531
C18	H33	1.080760
C18	C19	1.385085
C20	H34	1.082136

Solvation input


CPCM Dielectric	-0.02919923Eh
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	-2488.78718081	Eh
Nuclear Repulsion	2308.89613308	Eh
Electronic Energy	-4797.68331389	Eh
One Electron Energy	-8022.49665021	Eh
Two Electron Energy	3224.81333632	Eh
Potential Energy	-4971.50045280	Eh
Kinetic Energy	2482.71327199	Eh
Virial Ratio	2.00244648
Dispersion correction	-0.020740139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.98824	-22.00795	0.98028
y	7.15546	-7.74706	-0.59160
z	-13.61534	13.14048	-0.47486
μ [Debye]			3.15064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78718081	Eh
Final Single Point Energy	-2488.80792095
CPCM Dielectric	-0.02919923	Eh
Nuclear Repulsion	2308.89613308	Eh
Dispersion correction	-0.020740139	Eh

Report data

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