Chlorfenvinphos_CONF520_gas

Title:	Chlorfenvinphos_CONF520_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386075
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_CONF520_gas
Cl	0.022436	-0.183188	2.068864
Cl	-5.137475	1.185954	1.748570
Cl	-1.076746	-2.837034	-1.723188
P	2.481609	0.286654	-0.977627
O	0.875563	0.507908	-0.883503
O	2.974161	1.747574	-0.623453
O	2.748559	-0.611704	0.312685
O	3.013322	-0.232801	-2.241540
C	-1.321691	-0.101623	-0.274817
C	-0.074439	-0.471117	-0.970602
C	2.538863	2.468286	0.538434
C	3.782456	-1.607135	0.334441
C	-1.375236	0.095381	1.102054
C	-2.486028	0.104367	-1.007829
C	3.560236	3.536474	0.843859
C	3.301917	-2.930073	-0.213886
C	-2.544577	0.488158	1.732310
C	-3.665575	0.497678	-0.402466
C	-3.681886	0.690558	0.969491
C	0.103171	-1.588901	-1.669399
H	1.561499	2.908788	0.332781
H	2.426542	1.793175	1.389654
H	4.662572	-1.260960	-0.211754
H	4.060048	-1.702112	1.383899
H	-2.461554	-0.040550	-2.079394
H	3.234431	4.115315	1.708066
H	4.531449	3.101807	1.076883
H	3.681670	4.222007	0.006282
H	4.067173	-3.690434	-0.053907
H	2.391292	-3.258203	0.286273
H	3.113542	-2.870498	-1.284353
H	-2.567030	0.628693	2.803413
H	-4.558311	0.656607	-0.989969
H	0.993911	-1.789062	-2.247907

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	1.722153
Cl2	C19	1.723694
Cl3	C20	1.718410
P4	O6	1.581877
P4	O8	1.466297
P4	O7	1.594746
P4	O5	1.623945
O5	C10	1.366960
O6	C11	1.434884
O7	C12	1.435374
C9	C14	1.391193
C9	C10	1.475222
C9	C13	1.391924
C10	C20	1.330152
C11	C15	1.509143
C11	H22	1.092230
C11	H21	1.091593
C12	H24	1.089697
C12	C16	1.510545
C12	H23	1.092140
C13	C17	1.385227
C14	C18	1.382928
C14	H25	1.081597
C15	H26	1.089981
C15	H27	1.089261
C15	H28	1.089145
C16	H30	1.089526
C16	H29	1.090577
C16	H31	1.088547
C17	C19	1.384316
C17	H32	1.080516
C18	C19	1.385545
C18	H33	1.080461
C20	H34	1.080812

Total SCF energy

	Value	Units
Total Energy	-2488.77855045	Eh
Nuclear Repulsion	2271.39017667	Eh
Electronic Energy	-4760.16872712	Eh
One Electron Energy	-7945.92407286	Eh
Two Electron Energy	3185.75534574	Eh
Potential Energy	-4971.52996877	Eh
Kinetic Energy	2482.75141832	Eh
Virial Ratio	2.00242760
Dispersion correction	-0.019530986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.49450	-29.36566	0.12884
y	5.24791	-4.95774	0.29018
z	-0.06659	1.10727	1.04068
μ [Debye]			2.76556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77855045	Eh
Final Single Point Energy	-2488.79808144
Nuclear Repulsion	2271.39017667	Eh
Dispersion correction	-0.019530986	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License