Chlorfenvinphos_CONF68_water

Title:	Chlorfenvinphos_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385846
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_CONF68_water
Cl	-1.076450	1.061570	2.200033
Cl	-4.382095	0.802858	-1.984717
Cl	-0.733576	-2.223648	2.899980
P	2.105577	0.405045	-0.561484
O	1.679707	-1.037093	0.046679
O	3.682955	0.279040	-0.627120
O	1.671460	0.229324	-2.073771
O	1.571907	1.568677	0.174679
C	-0.717565	-0.698170	0.162340
C	0.524130	-1.183727	0.789613
C	4.514151	0.732078	0.467943
C	1.489720	1.390829	-2.922123
C	-1.499171	0.320857	0.703966
C	-1.102690	-1.240030	-1.062961
C	4.335057	-0.083360	1.725489
C	0.056955	1.858893	-2.904659
C	-2.632218	0.783203	0.052355
C	-2.232520	-0.801759	-1.726997
C	-2.982679	0.216345	-1.160704
C	0.634162	-1.826411	1.944636
H	5.531169	0.642675	0.092435
H	4.317778	1.788896	0.653459
H	2.170654	2.189978	-2.624369
H	1.783328	1.064833	-3.917722
H	-0.508486	-2.030260	-1.502587
H	5.078697	0.239859	2.454305
H	3.354249	0.060233	2.180447
H	4.487339	-1.146676	1.542622
H	-0.621678	1.085608	-3.261628
H	-0.258393	2.169654	-1.909127
H	-0.040329	2.719273	-3.567029
H	-3.223354	1.579215	0.483262
H	-2.513335	-1.240106	-2.674025
H	1.585509	-2.160519	2.337550

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	1.722082
Cl2	C19	1.726662
Cl3	C20	1.714989
P4	O8	1.476746
P4	O6	1.583763
P4	O7	1.583145
P4	O5	1.622033
O5	C10	1.381597
O6	C11	1.447513
O7	C12	1.449767
C9	C13	1.393802
C9	C14	1.394022
C9	C10	1.473446
C10	C20	1.326359
C11	H21	1.087807
C11	H22	1.090799
C11	C15	1.509449
C12	H24	1.087978
C12	H23	1.091315
C12	C16	1.507383
C13	C17	1.386418
C14	C18	1.381861
C14	H25	1.082041
C15	H27	1.090683
C15	H26	1.090249
C15	H28	1.089620
C16	H30	1.089542
C16	H31	1.090161
C16	H29	1.089008
C17	H32	1.081091
C17	C19	1.384075
C18	C19	1.385627
C18	H33	1.080679
C20	H34	1.082160

Solvation input


CPCM Dielectric	-0.02934741Eh
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	-2488.78729323	Eh
Nuclear Repulsion	2333.72508809	Eh
Electronic Energy	-4822.51238132	Eh
One Electron Energy	-8072.34723802	Eh
Two Electron Energy	3249.83485670	Eh
Potential Energy	-4971.51851724	Eh
Kinetic Energy	2482.73122401	Eh
Virial Ratio	2.00243928
Dispersion correction	-0.021775376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.17814	-24.83768	1.34045
y	6.27469	-6.59556	-0.32086
z	-12.74499	11.56525	-1.17974
μ [Debye]			4.61150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78729323	Eh
Final Single Point Energy	-2488.80906861
CPCM Dielectric	-0.02934741	Eh
Nuclear Repulsion	2333.72508809	Eh
Dispersion correction	-0.021775376	Eh

Report data

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