Chlorfenvinphos_CONF79_water

Title:	Chlorfenvinphos_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385845
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_CONF79_water
Cl	-0.022192	-0.119610	2.802333
Cl	-4.024907	2.671321	0.592096
Cl	-1.691229	-3.661070	0.324833
P	1.799913	0.021830	-0.817940
O	1.374709	-1.212818	0.146292
O	1.534409	1.284002	0.094280
O	3.374568	-0.103773	-0.766639
O	1.148652	-0.004160	-2.145390
C	-0.976317	-0.626394	0.328300
C	0.069370	-1.656642	0.197283
C	1.032030	2.533936	-0.430063
C	4.062304	-1.105484	-1.558211
C	-1.074754	0.168464	1.467074
C	-1.853951	-0.385240	-0.723451
C	2.101675	3.302430	-1.164367
C	4.497939	-0.538344	-2.884866
C	-2.010392	1.183839	1.564252
C	-2.801797	0.620145	-0.651677
C	-2.861394	1.399835	0.491877
C	-0.130158	-2.966582	0.146943
H	0.166114	2.344349	-1.066192
H	0.688898	3.080342	0.446198
H	4.918644	-1.406261	-0.957689
H	3.431273	-1.986448	-1.692699
H	-1.788771	-0.991008	-1.617042
H	1.703538	4.274481	-1.455814
H	2.973391	3.472689	-0.532992
H	2.421347	2.791345	-2.073346
H	3.646892	-0.252447	-3.502121
H	5.143855	0.329458	-2.754014
H	5.062877	-1.297447	-3.426492
H	-2.073994	1.790427	2.456796
H	-3.474385	0.795291	-1.479207
H	0.677314	-3.675471	0.019069

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	1.724468
Cl2	C19	1.726408
Cl3	C20	1.717819
P4	O8	1.478831
P4	O6	1.579783
P4	O7	1.580489
P4	O5	1.623237
O5	C10	1.379670
O6	C11	1.445564
O7	C12	1.450170
C9	C13	1.392227
C9	C10	1.473783
C9	C14	1.390891
C10	C20	1.326005
C11	C15	1.507954
C11	H21	1.091061
C11	H22	1.088178
C12	H23	1.088307
C12	C16	1.507129
C12	H24	1.091964
C13	C17	1.384142
C14	H25	1.081530
C14	C18	1.383605
C15	H27	1.089730
C15	H28	1.090707
C15	H26	1.090109
C16	H31	1.090299
C16	H29	1.089505
C16	H30	1.089683
C17	C19	1.385946
C17	H32	1.081031
C18	C19	1.385346
C18	H33	1.080674
C20	H34	1.082075

Solvation input


CPCM Dielectric	-0.02820603Eh
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	-2488.78900604	Eh
Nuclear Repulsion	2312.37434331	Eh
Electronic Energy	-4801.16334935	Eh
One Electron Energy	-8029.18391703	Eh
Two Electron Energy	3228.02056767	Eh
Potential Energy	-4971.51861525	Eh
Kinetic Energy	2482.72960921	Eh
Virial Ratio	2.00244062
Dispersion correction	-0.020857893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.35022	-27.45192	0.89830
y	10.31975	-9.94310	0.37665
z	-21.01550	20.55812	-0.45738
μ [Debye]			2.73525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78900604	Eh
Final Single Point Energy	-2488.80986394
CPCM Dielectric	-0.02820603	Eh
Nuclear Repulsion	2312.37434331	Eh
Dispersion correction	-0.020857893	Eh

Report data

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