Chlorfenvinphos_CONF256_gas

Title:	Chlorfenvinphos_CONF256_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386137
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_CONF256_gas
Cl	-2.220456	2.512398	0.314205
Cl	-4.722221	-1.874058	2.053509
Cl	-1.273991	1.303436	-2.714194
P	2.608261	-0.064941	-0.280494
O	1.198724	0.507690	0.270149
O	3.416742	-0.185807	1.078793
O	2.212958	-1.572081	-0.607402
O	3.252243	0.690982	-1.366385
C	-1.124307	0.038888	0.125075
C	0.071730	0.621186	-0.511753
C	4.256013	0.878707	1.548938
C	2.918279	-2.311165	-1.616180
C	-2.218834	0.803499	0.521109
C	-1.159899	-1.330960	0.377152
C	3.465808	1.992744	2.198635
C	4.316333	-2.691906	-1.184647
C	-3.328238	0.220804	1.115388
C	-2.255203	-1.932270	0.967074
C	-3.339141	-1.146005	1.325686
C	0.111264	1.191406	-1.711444
H	4.923617	0.410672	2.271359
H	4.865429	1.260282	0.727095
H	2.311273	-3.199454	-1.786257
H	2.940986	-1.737053	-2.544076
H	-0.311223	-1.939067	0.094674
H	2.823703	1.612734	2.992074
H	4.154677	2.714385	2.638331
H	2.843933	2.526905	1.481341
H	4.308199	-3.228145	-0.236483
H	4.763570	-3.341895	-1.937078
H	4.959434	-1.817693	-1.084987
H	-4.168846	0.830459	1.413791
H	-2.268658	-2.998272	1.143660
H	1.012872	1.614049	-2.132227

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	1.721380
Cl2	C19	1.724151
Cl3	C20	1.713765
P4	O6	1.586162
P4	O8	1.471493
P4	O7	1.592044
P4	O5	1.617995
O5	C10	1.376360
O6	C11	1.434783
O7	C12	1.435742
C9	C14	1.393303
C9	C10	1.474831
C9	C13	1.392646
C10	C20	1.328899
C11	H21	1.089332
C11	C15	1.512484
C11	H22	1.091977
C12	H23	1.089238
C12	C16	1.511866
C12	H24	1.091380
C13	C17	1.386895
C14	C18	1.381764
C14	H25	1.081591
C15	H27	1.090247
C15	H26	1.089152
C15	H28	1.089297
C16	H31	1.089844
C16	H30	1.090256
C16	H29	1.089327
C17	H32	1.080438
C17	C19	1.382936
C18	C19	1.386267
C18	H33	1.080613
C20	H34	1.081010

Total SCF energy

	Value	Units
Total Energy	-2488.77963113	Eh
Nuclear Repulsion	2239.76926283	Eh
Electronic Energy	-4728.54889396	Eh
One Electron Energy	-7883.00082300	Eh
Two Electron Energy	3154.45192903	Eh
Potential Energy	-4971.53215582	Eh
Kinetic Energy	2482.75252469	Eh
Virial Ratio	2.00242759
Dispersion correction	-0.018038758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.84625	-38.81946	1.02679
y	-9.54761	8.72944	-0.81817
z	3.32972	-2.85616	0.47355
μ [Debye]			3.54757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77963113	Eh
Final Single Point Energy	-2488.79766989
Nuclear Repulsion	2239.76926283	Eh
Dispersion correction	-0.018038758	Eh

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