Chlorfenvinphos_CONF336_gas

Title:	Chlorfenvinphos_CONF336_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386115
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_CONF336_gas
Cl	-1.284764	-0.809504	2.890349
Cl	-5.136042	1.948124	0.414466
Cl	-0.807123	-3.154612	0.358391
P	2.130865	0.384539	-1.213563
O	1.270981	0.193571	0.143851
O	2.990604	1.661963	-0.846966
O	3.119060	-0.872359	-1.124558
O	1.375019	0.508388	-2.463909
C	-1.107215	-0.062047	0.290680
C	0.222051	-0.697184	0.225626
C	3.756773	1.801945	0.357753
C	3.706541	-1.430692	-2.308547
C	-1.872739	-0.061084	1.453739
C	-1.611780	0.592981	-0.830209
C	3.046987	2.695141	1.348492
C	4.781155	-0.546255	-2.899772
C	-3.114225	0.553479	1.499367
C	-2.848759	1.209951	-0.806250
C	-3.591490	1.183139	0.363475
C	0.455918	-2.002900	0.258407
H	3.977878	0.826993	0.798914
H	4.707296	2.242067	0.054797
H	4.127215	-2.384161	-1.990282
H	2.925889	-1.635521	-3.043228
H	-1.024141	0.611294	-1.738990
H	2.112685	2.254510	1.690902
H	3.684790	2.850359	2.219219
H	2.831106	3.670282	0.913786
H	4.371383	0.385132	-3.289869
H	5.550844	-0.309486	-2.165431
H	5.260635	-1.066120	-3.729571
H	-3.695006	0.543667	2.410334
H	-3.230627	1.705768	-1.687145
H	1.452828	-2.418654	0.231956

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	1.723280
Cl2	C19	1.724367
Cl3	C20	1.712224
P4	O7	1.601326
P4	O6	1.582832
P4	O8	1.466290
P4	O5	1.618160
O5	C10	1.378545
O6	C11	1.434558
O7	C12	1.434817
C9	C13	1.392384
C9	C10	1.474645
C9	C14	1.392853
C10	C20	1.326900
C11	H21	1.092722
C11	H22	1.090405
C11	C15	1.511013
C12	C16	1.512141
C12	H24	1.091388
C12	H23	1.089662
C13	C17	1.386022
C14	H25	1.082376
C14	C18	1.382513
C15	H26	1.088265
C15	H27	1.090436
C15	H28	1.089254
C16	H29	1.089757
C16	H30	1.089834
C16	H31	1.090288
C17	C19	1.383656
C17	H32	1.080400
C18	C19	1.385866
C18	H33	1.080571
C20	H34	1.080454

Total SCF energy

	Value	Units
Total Energy	-2488.77865954	Eh
Nuclear Repulsion	2243.12126624	Eh
Electronic Energy	-4731.89992579	Eh
One Electron Energy	-7889.68631270	Eh
Two Electron Energy	3157.78638691	Eh
Potential Energy	-4971.53072532	Eh
Kinetic Energy	2482.75206577	Eh
Virial Ratio	2.00242738
Dispersion correction	-0.018442409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.82015	-37.12699	1.69317
y	8.96885	-9.03768	-0.06883
z	-12.68190	12.90682	0.22492
μ [Debye]			4.34502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77865954	Eh
Final Single Point Energy	-2488.79710195
Nuclear Repulsion	2243.12126624	Eh
Dispersion correction	-0.018442409	Eh

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