Chlorfenvinphos_CONF483_gas

Title:	Chlorfenvinphos_CONF483_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386084
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_CONF483_gas
Cl	-1.691318	-1.066474	2.823519
Cl	-4.844682	2.288808	0.110150
Cl	-1.034339	-3.249050	0.156262
P	2.338143	0.169603	-0.642696
O	1.344204	-0.136512	0.597786
O	3.173822	1.377499	-0.047074
O	3.374577	-1.031755	-0.573097
O	1.663930	0.374854	-1.935697
C	-1.052856	-0.137781	0.358745
C	0.209780	-0.901813	0.424479
C	2.604835	2.696048	-0.006204
C	3.993017	-1.540047	-1.767014
C	-1.978685	-0.142716	1.399470
C	-1.330764	0.645467	-0.760044
C	2.879274	3.459559	-1.281289
C	5.013364	-0.588091	-2.348215
C	-3.147922	0.599662	1.330340
C	-2.491114	1.392194	-0.848491
C	-3.393418	1.361862	0.202121
C	0.320689	-2.221878	0.355290
H	1.531244	2.648000	0.196882
H	3.072104	3.182428	0.849340
H	4.467048	-2.470556	-1.457493
H	3.225206	-1.781969	-2.504122
H	-0.625747	0.658352	-1.580067
H	2.513871	4.481894	-1.180101
H	3.948237	3.506233	-1.488059
H	2.379027	3.003951	-2.134034
H	5.524569	-1.072789	-3.180567
H	4.546150	0.317609	-2.734185
H	5.762988	-0.307941	-1.609305
H	-3.852471	0.583460	2.149327
H	-2.692881	1.988271	-1.727041
H	1.273187	-2.728083	0.431112

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	1.721576
Cl2	C19	1.724487
Cl3	C20	1.711957
P4	O8	1.472597
P4	O7	1.588175
P4	O6	1.584972
P4	O5	1.618770
O5	C10	1.379362
O6	C11	1.436659
O7	C12	1.437451
C9	C10	1.477266
C9	C13	1.392944
C9	C14	1.393700
C10	C20	1.326522
C11	H22	1.089432
C11	C15	1.511326
C11	H21	1.093687
C12	C16	1.511662
C12	H24	1.091507
C12	H23	1.089200
C13	C17	1.386730
C14	H25	1.081505
C14	C18	1.382692
C15	H26	1.090379
C15	H27	1.089777
C15	H28	1.088577
C16	H30	1.089750
C16	H31	1.089224
C16	H29	1.090446
C17	H32	1.080459
C17	C19	1.383508
C18	H33	1.080679
C18	C19	1.385229
C20	H34	1.081316

Total SCF energy

	Value	Units
Total Energy	-2488.78017436	Eh
Nuclear Repulsion	2244.46899099	Eh
Electronic Energy	-4733.24916535	Eh
One Electron Energy	-7892.43602700	Eh
Two Electron Energy	3159.18686165	Eh
Potential Energy	-4971.53863088	Eh
Kinetic Energy	2482.75845653	Eh
Virial Ratio	2.00242541
Dispersion correction	-0.018496116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.18572	-35.98538	1.20034
y	13.60519	-13.16109	0.44410
z	-18.74178	18.37495	-0.36683
μ [Debye]			3.38412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78017436	Eh
Final Single Point Energy	-2488.79867047
Nuclear Repulsion	2244.46899099	Eh
Dispersion correction	-0.018496116	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License