Chlorfenvinphos_CONF33_gas

Title:	Chlorfenvinphos_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386118
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_CONF33_gas
Cl	0.025379	-0.272192	2.783290
Cl	-4.141987	2.479778	0.856631
Cl	-1.439115	-3.539257	-0.109367
P	1.973194	0.247579	-0.916227
O	1.542185	-0.991036	0.037778
O	1.758446	1.468744	0.070686
O	3.554567	0.085609	-0.926108
O	1.309926	0.289784	-2.228481
C	-0.833196	-0.507295	0.235969
C	0.258879	-1.473447	0.014529
C	1.639544	2.809608	-0.424824
C	4.211310	-0.627371	-1.981672
C	-1.014705	0.112580	1.468537
C	-1.698292	-0.180175	-0.801975
C	0.192994	3.178413	-0.654908
C	3.892540	-2.107172	-1.997873
C	-2.035762	1.026320	1.671430
C	-2.722364	0.732292	-0.624337
C	-2.879451	1.329675	0.615860
C	0.095597	-2.777183	-0.171190
H	2.089327	3.441253	0.340785
H	2.222920	2.940142	-1.340023
H	3.960362	-0.173040	-2.942370
H	5.273940	-0.468361	-1.803082
H	-1.552311	-0.642805	-1.767978
H	-0.395151	3.045132	0.252473
H	0.123499	4.225601	-0.950250
H	-0.247871	2.572815	-1.445060
H	4.080806	-2.566850	-1.028259
H	2.857304	-2.295833	-2.282309
H	4.526632	-2.601851	-2.734154
H	-2.169735	1.491376	2.637508
H	-3.385053	0.981427	-1.440564
H	0.932615	-3.439361	-0.345254

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	1.720000
Cl2	C19	1.724733
Cl3	C20	1.714619
P4	O6	1.584726
P4	O8	1.470958
P4	O7	1.589677
P4	O5	1.621746
O5	C10	1.371180
O6	C11	1.434428
O7	C12	1.433132
C9	C10	1.474826
C9	C13	1.391551
C9	C14	1.390225
C10	C20	1.326982
C11	H21	1.089696
C11	H22	1.093140
C11	C15	1.510451
C12	H23	1.091940
C12	H24	1.089202
C12	C16	1.513832
C13	C17	1.385151
C14	H25	1.080971
C14	C18	1.383067
C15	H27	1.090256
C15	H26	1.089504
C15	H28	1.088784
C16	H30	1.090051
C16	H31	1.090362
C16	H29	1.089449
C17	C19	1.384942
C17	H32	1.080524
C18	H33	1.080487
C18	C19	1.385508
C20	H34	1.081377

Total SCF energy

	Value	Units
Total Energy	-2488.77882919	Eh
Nuclear Repulsion	2326.57714050	Eh
Electronic Energy	-4815.35596970	Eh
One Electron Energy	-8056.72326265	Eh
Two Electron Energy	3241.36729296	Eh
Potential Energy	-4971.55929417	Eh
Kinetic Energy	2482.78046497	Eh
Virial Ratio	2.00241599
Dispersion correction	-0.022032575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.94143	-22.10630	0.83513
y	7.71178	-7.35499	0.35679
z	-17.92451	17.48031	-0.44420
μ [Debye]			2.56967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77882919	Eh
Final Single Point Energy	-2488.80086177
Nuclear Repulsion	2326.5771405	Eh
Dispersion correction	-0.022032575	Eh

Report data

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