Chlorfenvinphos_CONF143_gas

Title:	Chlorfenvinphos_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386159
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_CONF143_gas
Cl	-1.216998	1.911994	1.765736
Cl	-4.058738	0.078740	-2.381972
Cl	-0.650082	-2.640661	2.779870
P	2.205602	0.698035	-0.061071
O	1.484640	0.315427	1.334354
O	2.284037	-0.676327	-0.878551
O	1.036318	1.468482	-0.806678
O	3.472718	1.400674	0.150721
C	-0.694661	-0.445578	0.562198
C	0.464189	-0.590556	1.461243
C	3.496914	-1.439700	-0.920886
C	1.255987	2.098432	-2.073664
C	-1.507720	0.683166	0.598584
C	-0.960405	-1.417807	-0.394124
C	3.787024	-2.148779	0.383088
C	0.012548	2.877909	-2.424452
C	-2.551434	0.847868	-0.295366
C	-1.995820	-1.275716	-1.300024
C	-2.778907	-0.134430	-1.245254
C	0.587577	-1.512092	2.409825
H	3.347867	-2.159983	-1.724944
H	4.330847	-0.792726	-1.199613
H	2.125587	2.757073	-2.011943
H	1.461369	1.335783	-2.829681
H	-0.329934	-2.295028	-0.437850
H	4.017570	-1.442999	1.181143
H	2.947223	-2.769637	0.694735
H	4.655621	-2.796293	0.259175
H	0.148178	3.371711	-3.386561
H	-0.855677	2.223821	-2.498814
H	-0.194620	3.643296	-1.677601
H	-3.171604	1.731814	-0.255167
H	-2.185922	-2.035999	-2.043894
H	1.471998	-1.578586	3.028573

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	1.719529
Cl2	C19	1.724974
Cl3	C20	1.715343
P4	O6	1.601030
P4	O7	1.586425
P4	O8	1.464288
P4	O5	1.616597
O5	C10	1.370484
O6	C11	1.433737
O7	C12	1.431903
C9	C14	1.389389
C9	C10	1.473850
C9	C13	1.391565
C10	C20	1.328255
C11	C15	1.512384
C11	H22	1.091654
C11	H21	1.089739
C12	H24	1.093333
C12	H23	1.092621
C12	C16	1.508899
C13	C17	1.384056
C14	C18	1.383087
C14	H25	1.081167
C15	H27	1.089887
C15	H26	1.090031
C15	H28	1.090454
C16	H29	1.089904
C16	H31	1.089276
C16	H30	1.089576
C17	H32	1.080550
C17	C19	1.385258
C18	C19	1.385193
C18	H33	1.080515
C20	H34	1.081421

Total SCF energy

	Value	Units
Total Energy	-2488.77697728	Eh
Nuclear Repulsion	2342.15030801	Eh
Electronic Energy	-4830.92728529	Eh
One Electron Energy	-8087.48080650	Eh
Two Electron Energy	3256.55352121	Eh
Potential Energy	-4971.55860637	Eh
Kinetic Energy	2482.78162909	Eh
Virial Ratio	2.00241477
Dispersion correction	-0.022142244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.82262	-22.72654	0.09607
y	-0.66489	-0.15486	-0.81975
z	-15.41063	14.25484	-1.15579
μ [Debye]			3.60995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77697728	Eh
Final Single Point Energy	-2488.79911953
Nuclear Repulsion	2342.15030801	Eh
Dispersion correction	-0.022142244	Eh

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