Chlorfenvinphos_CONF49_gas

Title:	Chlorfenvinphos_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386082
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_CONF49_gas
Cl	0.358699	-0.293093	2.566267
Cl	-3.774556	2.713702	0.978325
Cl	-1.716797	-3.583070	-0.003995
P	1.869661	-0.098809	-1.294541
O	1.454075	-1.282998	-0.257091
O	1.567068	1.216113	-0.440076
O	3.440896	-0.266931	-1.298727
O	1.235599	-0.156214	-2.615051
C	-0.837332	-0.600244	0.165940
C	0.143216	-1.662222	-0.127350
C	0.871695	2.334719	-1.006262
C	4.273600	-0.629936	-0.192401
C	-0.805817	0.108486	1.363343
C	-1.797344	-0.255071	-0.778718
C	1.758291	3.156720	-1.912772
C	4.293786	0.391511	0.923113
C	-1.704796	1.128655	1.622166
C	-2.709268	0.758988	-0.541632
C	-2.652360	1.443734	0.661348
C	-0.142732	-2.951466	-0.255748
H	-0.016371	1.991802	-1.539870
H	0.538914	2.920306	-0.149837
H	3.973674	-1.609280	0.185702
H	5.267758	-0.735730	-0.625025
H	-1.817852	-0.786880	-1.720098
H	2.056358	2.591835	-2.795532
H	1.215183	4.039112	-2.252830
H	2.654621	3.494216	-1.392845
H	3.345171	0.446076	1.454685
H	5.060944	0.107036	1.644155
H	4.538621	1.384678	0.548315
H	-1.670461	1.664594	2.559839
H	-3.449725	1.017446	-1.285038
H	0.614104	-3.682816	-0.503305

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	1.721740
Cl2	C19	1.724128
Cl3	C20	1.714638
P4	O5	1.628287
P4	O7	1.580209
P4	O8	1.465973
P4	O6	1.597089
O5	C10	1.370764
O6	C11	1.433663
O7	C12	1.431477
C9	C13	1.391785
C9	C10	1.474887
C9	C14	1.390376
C10	C20	1.326802
C11	C15	1.511125
C11	H21	1.091325
C11	H22	1.089550
C12	C16	1.512658
C12	H23	1.091802
C12	H24	1.089360
C13	C17	1.384159
C14	H25	1.081405
C14	C18	1.384244
C15	H28	1.089787
C15	H26	1.089589
C15	H27	1.090514
C16	H29	1.088768
C16	H31	1.089403
C16	H30	1.090577
C17	C19	1.385757
C17	H32	1.080574
C18	C19	1.385380
C18	H33	1.080615
C20	H34	1.081184

Total SCF energy

	Value	Units
Total Energy	-2488.77643693	Eh
Nuclear Repulsion	2337.87646141	Eh
Electronic Energy	-4826.65289834	Eh
One Electron Energy	-8078.96806207	Eh
Two Electron Energy	3252.31516373	Eh
Potential Energy	-4971.54245520	Eh
Kinetic Energy	2482.76601827	Eh
Virial Ratio	2.00242086
Dispersion correction	-0.022105970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.57635	-24.95550	0.62084
y	13.70000	-13.14147	0.55853
z	-9.28263	9.91958	0.63695
μ [Debye]			2.66962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77643693	Eh
Final Single Point Energy	-2488.7985429
Nuclear Repulsion	2337.87646141	Eh
Dispersion correction	-0.022105970	Eh

Report data

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