Chlorfenvinphos_CONF462_water

Title:	Chlorfenvinphos_CONF462_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385868
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_CONF462_water
Cl	-1.283139	1.228568	1.944841
Cl	-4.300871	0.623157	-2.430913
Cl	-1.421114	-2.111233	2.987381
P	2.210800	0.193700	0.286249
O	1.440120	-1.221449	0.445098
O	3.541546	-0.256434	-0.429808
O	1.283600	0.928436	-0.770102
O	2.476356	0.929016	1.537471
C	-0.941485	-0.814532	0.203100
C	0.185527	-1.292216	1.026464
C	3.587789	-0.931292	-1.710400
C	1.204406	2.369796	-0.848322
C	-1.675925	0.321634	0.530313
C	-1.262683	-1.486692	-0.972556
C	4.730808	-0.365112	-2.510258
C	2.440555	2.974500	-1.464290
C	-2.711081	0.774004	-0.271241
C	-2.294656	-1.060104	-1.789137
C	-3.010272	0.069625	-1.425344
C	0.093081	-1.857139	2.221856
H	3.727064	-1.994510	-1.515062
H	2.646073	-0.806773	-2.246859
H	0.327261	2.562893	-1.462274
H	1.014666	2.777910	0.145057
H	-0.698029	-2.366482	-1.252231
H	4.798709	-0.897603	-3.458930
H	4.579641	0.692231	-2.728414
H	5.682156	-0.484938	-1.992546
H	2.647201	2.545997	-2.445149
H	2.282768	4.045654	-1.592487
H	3.319746	2.845889	-0.831990
H	-3.268155	1.660017	-0.000446
H	-2.533548	-1.601411	-2.693575
H	0.955397	-2.206552	2.774200

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	1.725601
Cl2	C19	1.727198
Cl3	C20	1.715628
P4	O8	1.475387
P4	O7	1.586006
P4	O6	1.576783
P4	O5	1.619206
O5	C10	1.384557
O6	C11	1.448271
O7	C12	1.445652
C9	C13	1.391885
C9	C10	1.475217
C9	C14	1.391810
C10	C20	1.325385
C11	H21	1.089948
C11	C15	1.505598
C11	H22	1.090927
C12	C16	1.507696
C12	H23	1.087937
C12	H24	1.090578
C13	C17	1.385163
C14	H25	1.082166
C14	C18	1.383384
C15	H26	1.090016
C15	H28	1.089700
C15	H27	1.090146
C16	H31	1.090560
C16	H29	1.090138
C16	H30	1.090276
C17	H32	1.081055
C17	C19	1.384781
C18	H33	1.080782
C18	C19	1.385907
C20	H34	1.082018

Solvation input


CPCM Dielectric	-0.03423855Eh
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	-2488.78919875	Eh
Nuclear Repulsion	2307.04103116	Eh
Electronic Energy	-4795.83022990	Eh
One Electron Energy	-8018.18356801	Eh
Two Electron Energy	3222.35333810	Eh
Potential Energy	-4971.50627039	Eh
Kinetic Energy	2482.71707164	Eh
Virial Ratio	2.00244576
Dispersion correction	-0.020590911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.69606	-31.53139	0.16468
y	6.66992	-7.21589	-0.54596
z	-21.85658	18.96267	-2.89391
μ [Debye]			7.49719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78919875	Eh
Final Single Point Energy	-2488.80978966
CPCM Dielectric	-0.03423855	Eh
Nuclear Repulsion	2307.04103116	Eh
Dispersion correction	-0.020590911	Eh

Report data

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