Chlorfenvinphos_CONF404_water

Title:	Chlorfenvinphos_CONF404_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385875
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_CONF404_water
Cl	-1.207595	1.415319	1.621428
Cl	-4.826534	0.407758	-2.189040
Cl	-1.188095	-1.753309	3.106974
P	2.095782	0.069722	-0.118589
O	1.198479	-1.271958	0.011882
O	3.206115	-0.424748	-1.130480
O	1.161838	0.996085	-0.998426
O	2.554045	0.619173	1.175115
C	-1.165166	-0.834824	0.117708
C	0.066756	-1.250015	0.811170
C	4.449165	-0.998856	-0.652330
C	1.307795	2.436353	-1.010552
C	-1.820778	0.359299	0.402429
C	-1.663340	-1.629323	-0.910796
C	5.510038	0.059609	-0.490954
C	2.554386	2.881937	-1.734045
C	-2.951400	0.750279	-0.296788
C	-2.789756	-1.263635	-1.624619
C	-3.422789	-0.072804	-1.305522
C	0.173097	-1.655082	2.068245
H	4.284674	-1.540515	0.280849
H	4.733788	-1.727400	-1.408814
H	0.413884	2.795850	-1.515765
H	1.287905	2.811957	0.012995
H	-1.161670	-2.556927	-1.154015
H	6.445952	-0.419288	-0.201757
H	5.684320	0.595098	-1.424078
H	5.251043	0.779862	0.284425
H	2.601057	2.473185	-2.743080
H	2.541769	3.969149	-1.814170
H	3.464491	2.605565	-1.200103
H	-3.445793	1.683087	-0.064237
H	-3.163638	-1.898075	-2.415699
H	1.113341	-1.958882	2.509189

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	1.725436
Cl2	C19	1.726860
Cl3	C20	1.715066
P4	O5	1.619346
P4	O8	1.478368
P4	O6	1.581538
P4	O7	1.582565
O5	C10	1.385691
O6	C11	1.450311
O7	C12	1.447696
C9	C13	1.391698
C9	C10	1.473399
C9	C14	1.391843
C10	C20	1.325000
C11	C15	1.507263
C11	H22	1.088143
C11	H21	1.091455
C12	H24	1.090469
C12	C16	1.508634
C12	H23	1.087913
C13	C17	1.385668
C14	H25	1.082256
C14	C18	1.382781
C15	H26	1.090373
C15	H27	1.089882
C15	H28	1.089521
C16	H31	1.090764
C16	H29	1.089683
C16	H30	1.090234
C17	H32	1.081034
C17	C19	1.384636
C18	H33	1.080791
C18	C19	1.385869
C20	H34	1.082028

Solvation input


CPCM Dielectric	-0.03001860Eh
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	-2488.78897346	Eh
Nuclear Repulsion	2292.69643727	Eh
Electronic Energy	-4781.48541073	Eh
One Electron Energy	-7990.20575679	Eh
Two Electron Energy	3208.72034605	Eh
Potential Energy	-4971.51516311	Eh
Kinetic Energy	2482.72618965	Eh
Virial Ratio	2.00244199
Dispersion correction	-0.019827430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.77750	-35.82288	0.95461
y	7.06805	-7.37110	-0.30305
z	-13.60953	12.12254	-1.48699
μ [Debye]			4.55703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78897346	Eh
Final Single Point Energy	-2488.80880089
CPCM Dielectric	-0.0300186	Eh
Nuclear Repulsion	2292.69643727	Eh
Dispersion correction	-0.019827430	Eh

Report data

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