Chlorfenvinphos_CONF612_gas

Title:	Chlorfenvinphos_CONF612_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386058
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_CONF612_gas
Cl	-1.388320	-1.274949	2.697302
Cl	-4.743949	2.339246	0.641342
Cl	-0.936596	-3.130130	-0.287290
P	2.433543	0.380816	-0.780592
O	1.443105	-0.070987	0.419612
O	3.317153	1.447358	-0.013474
O	3.449624	-0.834658	-0.907695
O	1.759841	0.775834	-2.028560
C	-0.953556	-0.072977	0.308229
C	0.313012	-0.823067	0.200408
C	2.780522	2.546092	0.734735
C	3.920211	-1.284539	-2.187778
C	-1.791775	-0.201013	1.412721
C	-1.314265	0.829326	-0.689948
C	1.872577	3.456966	-0.062036
C	3.006861	-2.332705	-2.777761
C	-2.961052	0.535457	1.520052
C	-2.477070	1.573391	-0.602290
C	-3.292574	1.418131	0.507522
C	0.424832	-2.123187	-0.037164
H	2.264650	2.160557	1.616682
H	3.656215	3.094667	1.079387
H	4.030106	-0.442178	-2.872972
H	4.913244	-1.691812	-1.999645
H	-0.669530	0.944224	-1.551675
H	2.358533	3.812393	-0.969354
H	0.937026	2.973903	-0.341676
H	1.622053	4.323823	0.550262
H	2.911443	-3.196044	-2.119102
H	2.015034	-1.926946	-2.973084
H	3.416985	-2.684113	-3.724987
H	-3.599609	0.422651	2.384171
H	-2.746761	2.263952	-1.388632
H	1.381191	-2.626421	-0.067178

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	1.722284
Cl2	C19	1.724195
Cl3	C20	1.711719
P4	O6	1.583271
P4	O8	1.472188
P4	O7	1.589325
P4	O5	1.620365
O5	C10	1.375058
O6	C11	1.433529
O7	C12	1.436126
C9	C13	1.392446
C9	C10	1.475959
C9	C14	1.393061
C10	C20	1.326370
C11	H22	1.089292
C11	H21	1.092058
C11	C15	1.512911
C12	H24	1.089670
C12	H23	1.091394
C12	C16	1.510278
C13	C17	1.386044
C14	H25	1.082339
C14	C18	1.383269
C15	H28	1.090464
C15	H26	1.088902
C15	H27	1.089405
C16	H31	1.090379
C16	H30	1.089271
C16	H29	1.090087
C17	H32	1.080362
C17	C19	1.383560
C18	H33	1.080713
C18	C19	1.385942
C20	H34	1.081096

Total SCF energy

	Value	Units
Total Energy	-2488.77790492	Eh
Nuclear Repulsion	2267.72966642	Eh
Electronic Energy	-4756.50757134	Eh
One Electron Energy	-7938.84839965	Eh
Two Electron Energy	3182.34082831	Eh
Potential Energy	-4971.53425803	Eh
Kinetic Energy	2482.75635311	Eh
Virial Ratio	2.00242535
Dispersion correction	-0.019608192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.53194	-27.65054	0.88139
y	9.20455	-8.91520	0.28936
z	-15.29997	15.23719	-0.06278
μ [Debye]			2.36335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77790492	Eh
Final Single Point Energy	-2488.79751311
Nuclear Repulsion	2267.72966642	Eh
Dispersion correction	-0.019608192	Eh

Report data

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