Chlorfenvinphos_CONF263_water

Title:	Chlorfenvinphos_CONF263_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385905
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_CONF263_water
Cl	-0.634335	0.652959	2.618018
Cl	-4.811269	1.529131	-0.620909
Cl	-0.786469	-3.586912	0.783498
P	1.811502	0.778011	-0.558056
O	1.524129	-0.429886	0.492422
O	3.349184	1.016602	-0.280984
O	1.735541	0.124458	-1.994099
O	0.922085	1.948540	-0.432227
C	-0.901504	-0.535227	0.208405
C	0.385991	-1.205966	0.457360
C	3.822364	2.022418	0.648945
C	2.443146	-1.082770	-2.375575
C	-1.452352	0.352713	1.127964
C	-1.588458	-0.769545	-0.977360
C	3.582992	1.640555	2.087832
C	2.510412	-1.131875	-3.877898
C	-2.653647	0.994693	0.885921
C	-2.793077	-0.142846	-1.245191
C	-3.311085	0.734659	-0.306705
C	0.544341	-2.505111	0.676768
H	4.886961	2.104475	0.441101
H	3.358852	2.980258	0.410592
H	3.445495	-1.081688	-1.945235
H	1.899900	-1.941944	-1.980026
H	-1.167953	-1.450233	-1.705985
H	4.065122	2.380013	2.727782
H	2.523037	1.629671	2.344153
H	4.012785	0.666877	2.321700
H	3.066587	-0.286665	-4.282479
H	3.023469	-2.045436	-4.177834
H	1.516046	-1.146146	-4.323971
H	-3.069478	1.680157	1.611267
H	-3.311748	-0.334178	-2.173888
H	1.515784	-2.955255	0.833464

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	1.726140
Cl2	C19	1.726401
Cl3	C20	1.718354
P4	O5	1.626377
P4	O6	1.580557
P4	O7	1.579595
P4	O8	1.475477
O5	C10	1.378001
O6	C11	1.449253
O7	C12	1.450389
C9	C10	1.472927
C9	C14	1.390270
C9	C13	1.391927
C10	C20	1.327024
C11	C15	1.507818
C11	H22	1.090465
C11	H21	1.087796
C12	C16	1.504630
C12	H23	1.090824
C12	H24	1.090759
C13	C17	1.383413
C14	H25	1.082153
C14	C18	1.384049
C15	H26	1.090313
C15	H27	1.090561
C15	H28	1.089709
C16	H30	1.089854
C16	H29	1.089677
C16	H31	1.089931
C17	H32	1.081158
C17	C19	1.386434
C18	H33	1.080789
C18	C19	1.385317
C20	H34	1.082074

Solvation input


CPCM Dielectric	-0.03432769Eh
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	-2488.78921491	Eh
Nuclear Repulsion	2298.42923808	Eh
Electronic Energy	-4787.21845299	Eh
One Electron Energy	-8001.51273206	Eh
Two Electron Energy	3214.29427908	Eh
Potential Energy	-4971.49329488	Eh
Kinetic Energy	2482.70407997	Eh
Virial Ratio	2.00245101
Dispersion correction	-0.020216721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.28958	-29.28767	2.00191
y	1.47505	-3.02199	-1.54693
z	-12.63594	12.00944	-0.62651
μ [Debye]			6.62486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78921491	Eh
Final Single Point Energy	-2488.80943163
CPCM Dielectric	-0.03432769	Eh
Nuclear Repulsion	2298.42923808	Eh
Dispersion correction	-0.020216721	Eh

Report data

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