Chlorfenvinphos_CONF97_gas

Title:	Chlorfenvinphos_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386050
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_CONF97_gas
Cl	-0.120863	-0.012237	2.695690
Cl	-4.402403	2.363153	0.522908
Cl	-1.432346	-3.617662	0.237192
P	1.688544	0.277645	-1.103379
O	1.409805	-0.921584	-0.026991
O	1.389095	1.615306	-0.317492
O	3.278780	0.226837	-1.161645
O	0.944002	0.128768	-2.356445
C	-0.984162	-0.546575	0.194258
C	0.156157	-1.472721	0.058332
C	2.126136	2.081510	0.821213
C	3.956725	-0.499414	-2.196988
C	-1.187062	0.192512	1.353996
C	-1.865361	-0.362536	-0.865222
C	3.134581	3.131393	0.415733
C	3.812352	-1.999490	-2.064576
C	-2.236325	1.087774	1.469805
C	-2.921331	0.525132	-0.775258
C	-3.095515	1.245801	0.394786
C	0.059518	-2.795712	0.034210
H	1.383630	2.499744	1.500033
H	2.607534	1.252295	1.344180
H	3.598750	-0.163306	-3.172152
H	5.001422	-0.205005	-2.103747
H	-1.702973	-0.913250	-1.780670
H	3.903525	2.720905	-0.236143
H	2.651629	3.961551	-0.098494
H	3.624943	3.528628	1.305048
H	2.789415	-2.325989	-2.251450
H	4.449875	-2.486297	-2.803228
H	4.116741	-2.344796	-1.077215
H	-2.382269	1.648094	2.381910
H	-3.594501	0.663323	-1.608918
H	0.924636	-3.432324	-0.091473

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	1.725933
Cl2	C19	1.724195
Cl3	C20	1.715361
P4	O6	1.580071
P4	O7	1.592114
P4	O5	1.635377
P4	O8	1.465156
O5	C10	1.372103
O6	C11	1.434303
O7	C12	1.434916
C9	C10	1.475313
C9	C14	1.390281
C9	C13	1.390112
C10	C20	1.326735
C11	C15	1.511168
C11	H22	1.092170
C11	H21	1.089510
C12	H24	1.089386
C12	H23	1.091815
C12	C16	1.512813
C13	C17	1.384145
C14	H25	1.080602
C14	C18	1.382433
C15	H28	1.090473
C15	H27	1.089419
C15	H26	1.088447
C16	H31	1.089390
C16	H29	1.089919
C16	H30	1.090423
C17	H32	1.080367
C17	C19	1.385224
C18	C19	1.385174
C18	H33	1.080390
C20	H34	1.081434

Total SCF energy

	Value	Units
Total Energy	-2488.77752538	Eh
Nuclear Repulsion	2309.88637415	Eh
Electronic Energy	-4798.66389954	Eh
One Electron Energy	-8023.33248487	Eh
Two Electron Energy	3224.66858534	Eh
Potential Energy	-4971.54683770	Eh
Kinetic Energy	2482.76931232	Eh
Virial Ratio	2.00241996
Dispersion correction	-0.020788648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.43994	-31.02624	1.41369
y	5.78365	-5.68703	0.09662
z	-11.95325	12.15127	0.19803
μ [Debye]			3.63671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77752538	Eh
Final Single Point Energy	-2488.79831403
Nuclear Repulsion	2309.88637415	Eh
Dispersion correction	-0.020788648	Eh

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