Chlorfenvinphos_CONF120_gas

Title:	Chlorfenvinphos_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386161
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_CONF120_gas
Cl	0.245043	-0.256147	2.578365
Cl	-4.121735	2.471392	1.121450
Cl	-1.618629	-3.531643	-0.302849
P	1.896735	0.094391	-1.241432
O	1.436708	-1.067299	-0.205962
O	1.590843	1.396690	-0.368063
O	3.470948	-0.088526	-1.226358
O	1.302701	0.043019	-2.579441
C	-0.904945	-0.524759	0.149506
C	0.138290	-1.511267	-0.179882
C	1.438571	2.674479	-1.004946
C	4.271036	-0.084719	-0.036739
C	-0.936935	0.117898	1.383725
C	-1.885261	-0.206879	-0.783936
C	-0.002342	2.939551	-1.370627
C	4.689179	-1.487035	0.341133
C	-1.922443	1.040616	1.691011
C	-2.881295	0.710059	-0.499663
C	-2.890437	1.325662	0.741621
C	-0.073822	-2.798510	-0.424077
H	1.797621	3.403739	-0.278837
H	2.079814	2.748029	-1.887232
H	5.144301	0.526575	-0.266834
H	3.744811	0.398659	0.789805
H	-1.856822	-0.685304	-1.753422
H	-0.651155	2.853868	-0.499373
H	-0.099135	3.951482	-1.765621
H	-0.348141	2.243885	-2.132879
H	3.834941	-2.097618	0.628111
H	5.208094	-1.978723	-0.480905
H	5.371632	-1.445511	1.190641
H	-1.938674	1.522818	2.657824
H	-3.636138	0.948005	-1.235272
H	0.732898	-3.467804	-0.689293

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	1.721670
Cl2	C19	1.724257
Cl3	C20	1.714237
P4	O8	1.464849
P4	O6	1.597600
P4	O7	1.584876
P4	O5	1.622759
O5	C10	1.372471
O6	C11	1.435810
O7	C12	1.433649
C9	C10	1.473103
C9	C13	1.391879
C9	C14	1.390461
C10	C20	1.327259
C11	H22	1.093175
C11	H21	1.089941
C11	C15	1.510038
C12	C16	1.511331
C12	H24	1.092585
C12	H23	1.090512
C13	C17	1.384579
C14	H25	1.081482
C14	C18	1.383355
C15	H27	1.090593
C15	H26	1.089671
C15	H28	1.088373
C16	H31	1.090472
C16	H29	1.088527
C16	H30	1.089393
C17	C19	1.385498
C17	H32	1.080514
C18	H33	1.080522
C18	C19	1.385582
C20	H34	1.081245

Total SCF energy

	Value	Units
Total Energy	-2488.77765279	Eh
Nuclear Repulsion	2325.02622615	Eh
Electronic Energy	-4813.80387893	Eh
One Electron Energy	-8053.38430172	Eh
Two Electron Energy	3239.58042278	Eh
Potential Energy	-4971.54605381	Eh
Kinetic Energy	2482.76840103	Eh
Virial Ratio	2.00242038
Dispersion correction	-0.021821489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.05720	-23.30534	0.75186
y	10.14573	-9.48053	0.66520
z	-9.02766	9.65025	0.62258
μ [Debye]			3.00255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77765279	Eh
Final Single Point Energy	-2488.79947428
Nuclear Repulsion	2325.02622615	Eh
Dispersion correction	-0.021821489	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License