Chlorfenvinphos_CONF63_gas

Title:	Chlorfenvinphos_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386057
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_CONF63_gas
Cl	-1.042170	1.071313	2.182589
Cl	-4.403478	0.816604	-1.954298
Cl	-0.777075	-2.250590	2.869983
P	2.073840	0.387623	-0.570121
O	1.674207	-1.058167	0.053683
O	3.663486	0.312755	-0.582214
O	1.712443	0.142559	-2.096080
O	1.483454	1.547707	0.110505
C	-0.721372	-0.697911	0.153563
C	0.515042	-1.202961	0.778449
C	4.421236	0.860194	0.505596
C	1.586427	1.257851	-2.991695
C	-1.486167	0.330427	0.700981
C	-1.122203	-1.238365	-1.065866
C	4.247343	0.094383	1.799657
C	0.174587	1.796823	-3.010100
C	-2.621984	0.795619	0.055515
C	-2.256000	-0.795187	-1.719590
C	-2.996015	0.228683	-1.149665
C	0.597717	-1.863424	1.926687
H	5.457219	0.815955	0.171947
H	4.157421	1.910800	0.644564
H	2.298770	2.046101	-2.731373
H	1.874342	0.873666	-3.970107
H	-0.532511	-2.030561	-1.507352
H	4.450123	-0.967916	1.664765
H	4.948870	0.478838	2.540956
H	3.244734	0.212298	2.211335
H	-0.541414	1.020021	-3.275897
H	-0.105346	2.207293	-2.041720
H	0.097274	2.593198	-3.750859
H	-3.200758	1.598272	0.489196
H	-2.558171	-1.235043	-2.659290
H	1.542854	-2.214103	2.318077

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	1.714995
Cl2	C19	1.724540
Cl3	C20	1.711654
P4	O6	1.591454
P4	O7	1.587204
P4	O5	1.624545
P4	O8	1.468878
O5	C10	1.374742
O6	C11	1.434296
O7	C12	1.435926
C9	C13	1.393577
C9	C14	1.392754
C9	C10	1.474543
C10	C20	1.327214
C11	H21	1.089284
C11	H22	1.092100
C11	C15	1.513704
C12	H24	1.089855
C12	H23	1.093864
C12	C16	1.511331
C13	C17	1.386762
C14	C18	1.381759
C14	H25	1.081768
C15	H27	1.090628
C15	H26	1.089860
C15	H28	1.090233
C16	H31	1.090373
C16	H30	1.088397
C16	H29	1.089370
C17	H32	1.080421
C17	C19	1.383392
C18	C19	1.385910
C18	H33	1.080656
C20	H34	1.081409

Total SCF energy

	Value	Units
Total Energy	-2488.77599104	Eh
Nuclear Repulsion	2336.31312388	Eh
Electronic Energy	-4825.08911491	Eh
One Electron Energy	-8076.47463235	Eh
Two Electron Energy	3251.38551744	Eh
Potential Energy	-4971.55291569	Eh
Kinetic Energy	2482.77692465	Eh
Virial Ratio	2.00241627
Dispersion correction	-0.021649329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.32530	-25.27180	1.05350
y	6.63354	-6.65950	-0.02597
z	-12.82634	12.09684	-0.72950
μ [Debye]			3.25778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77599104	Eh
Final Single Point Energy	-2488.79764036
Nuclear Repulsion	2336.31312388	Eh
Dispersion correction	-0.021649329	Eh

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