Chlorfenvinphos_CONF255_gas

Title:	Chlorfenvinphos_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386138
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_CONF255_gas
Cl	-1.100583	1.895365	1.821008
Cl	-4.366838	0.500685	-2.178266
Cl	-0.952855	-2.898731	2.486592
P	2.214696	0.382487	0.007735
O	1.344927	0.065097	1.331114
O	2.378585	-1.085097	-0.583149
O	1.211686	1.035339	-1.048097
O	3.403926	1.176526	0.332420
C	-0.884836	-0.463116	0.514103
C	0.271272	-0.785868	1.368675
C	3.152738	-1.316969	-1.767621
C	1.073662	2.461803	-1.142640
C	-1.569060	0.743947	0.627446
C	-1.309479	-1.364459	-0.455452
C	4.623246	-1.478092	-1.456087
C	2.042261	3.039830	-2.147328
C	-2.639700	1.049778	-0.195310
C	-2.377636	-1.084111	-1.287543
C	-3.034598	0.127352	-1.149845
C	0.344033	-1.811070	2.209744
H	2.745404	-2.228823	-2.203805
H	2.991540	-0.513984	-2.492257
H	0.041108	2.629904	-1.448910
H	1.206039	2.930314	-0.165293
H	-0.780493	-2.301366	-0.563330
H	5.162557	-1.732930	-2.369058
H	5.049954	-0.560925	-1.053659
H	4.786745	-2.279243	-0.736337
H	1.855291	4.107445	-2.265548
H	3.072272	2.914160	-1.818083
H	1.923432	2.571770	-3.124530
H	-3.162493	1.989133	-0.085257
H	-2.693004	-1.795704	-2.037017
H	1.231987	-1.997528	2.797578

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	1.723318
Cl2	C19	1.723917
Cl3	C20	1.715101
P4	O7	1.595940
P4	O8	1.466351
P4	O5	1.615106
P4	O6	1.590536
O5	C10	1.370506
O6	C11	1.433894
O7	C12	1.436241
C9	C10	1.473448
C9	C14	1.390244
C9	C13	1.392124
C10	C20	1.328055
C11	H22	1.093557
C11	C15	1.511757
C11	H21	1.089796
C12	H24	1.091894
C12	H23	1.090058
C12	C16	1.510529
C13	C17	1.384460
C14	H25	1.081323
C14	C18	1.382726
C15	H27	1.088680
C15	H26	1.090557
C15	H28	1.089319
C16	H30	1.088631
C16	H31	1.090011
C16	H29	1.090291
C17	C19	1.384901
C17	H32	1.080654
C18	C19	1.384992
C18	H33	1.080524
C20	H34	1.081100

Total SCF energy

	Value	Units
Total Energy	-2488.77738870	Eh
Nuclear Repulsion	2311.70821534	Eh
Electronic Energy	-4800.48560404	Eh
One Electron Energy	-8026.59464805	Eh
Two Electron Energy	3226.10904401	Eh
Potential Energy	-4971.54922428	Eh
Kinetic Energy	2482.77183559	Eh
Virial Ratio	2.00241889
Dispersion correction	-0.020667810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.87446	-28.96699	-0.09253
y	3.70768	-4.09674	-0.38905
z	-19.34181	18.06333	-1.27848
μ [Debye]			3.40490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.7773887	Eh
Final Single Point Energy	-2488.79805651
Nuclear Repulsion	2311.70821534	Eh
Dispersion correction	-0.020667810	Eh

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