Chlorfenvinphos_CONF27_gas

Title:	Chlorfenvinphos_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386132
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_CONF27_gas
Cl	-1.297126	1.308090	1.994171
Cl	-4.357279	0.574883	-2.316873
Cl	-1.074439	-1.913797	3.027284
P	2.007239	0.361480	-0.499700
O	1.583934	-0.994550	0.297733
O	3.573903	0.138197	-0.628316
O	1.515185	0.048881	-1.977727
O	1.540501	1.610659	0.116371
C	-0.814615	-0.648769	0.182688
C	0.374703	-1.073696	0.944482
C	4.475376	0.695708	0.337856
C	0.867208	1.055725	-2.767951
C	-1.626252	0.416575	0.567292
C	-1.121986	-1.316124	-1.001003
C	4.432254	-0.016741	1.672076
C	1.834670	2.102805	-3.273642
C	-2.719347	0.794490	-0.199704
C	-2.206535	-0.956495	-1.777015
C	-2.999381	0.103547	-1.364373
C	0.368326	-1.613055	2.157176
H	5.461207	0.599602	-0.115126
H	4.267275	1.760262	0.463568
H	0.417379	0.510613	-3.596782
H	0.058914	1.514399	-2.194668
H	-0.496617	-2.140662	-1.315637
H	5.228927	0.367671	2.309463
H	3.489909	0.149603	2.193551
H	4.582410	-1.089200	1.555534
H	2.660791	1.649068	-3.820146
H	1.316063	2.782124	-3.950572
H	2.239230	2.699255	-2.456467
H	-3.338324	1.623662	0.111290
H	-2.436189	-1.493225	-2.686272
H	1.281003	-1.913709	2.653106

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	1.714382
Cl2	C19	1.724326
Cl3	C20	1.711463
P4	O6	1.587713
P4	O7	1.588836
P4	O5	1.629081
P4	O8	1.468957
O5	C10	1.373604
O6	C11	1.434211
O7	C12	1.434595
C9	C10	1.474914
C9	C14	1.393185
C9	C13	1.393425
C10	C20	1.327244
C11	H21	1.089170
C11	H22	1.091964
C11	C15	1.513138
C12	H23	1.089245
C12	H24	1.091959
C12	C16	1.512641
C13	C17	1.387789
C14	H25	1.081639
C14	C18	1.381222
C15	H28	1.089173
C15	H26	1.090286
C15	H27	1.089780
C16	H31	1.089585
C16	H29	1.089504
C16	H30	1.090258
C17	C19	1.382850
C17	H32	1.080452
C18	C19	1.386567
C18	H33	1.080541
C20	H34	1.081350

Total SCF energy

	Value	Units
Total Energy	-2488.77596811	Eh
Nuclear Repulsion	2325.18883785	Eh
Electronic Energy	-4813.96480596	Eh
One Electron Energy	-8054.08381614	Eh
Two Electron Energy	3240.11901017	Eh
Potential Energy	-4971.55269138	Eh
Kinetic Energy	2482.77672327	Eh
Virial Ratio	2.00241634
Dispersion correction	-0.020984916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.78486	-29.84852	0.93634
y	5.75084	-5.91745	-0.16661
z	-12.93631	12.23559	-0.70072
μ [Debye]			3.00266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77596811	Eh
Final Single Point Energy	-2488.79695302
Nuclear Repulsion	2325.18883785	Eh
Dispersion correction	-0.020984916	Eh

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