Chlorfenvinphos_CONF594_gas

Title:	Chlorfenvinphos_CONF594_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386060
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_CONF594_gas
Cl	-1.919259	2.303658	1.571782
Cl	-5.302717	-1.122771	-0.740696
Cl	0.035171	0.040872	3.179475
P	2.506605	0.190700	-0.880889
O	1.014690	0.739547	-0.592848
O	2.234243	-1.374383	-0.967389
O	2.685996	0.612460	-2.399273
O	3.551864	0.641852	0.052141
C	-1.079135	0.074244	0.277418
C	0.320038	0.441481	0.557238
C	3.306907	-2.311483	-0.777967
C	3.369577	1.826502	-2.751244
C	-2.161906	0.845148	0.691355
C	-1.338111	-1.066130	-0.479329
C	3.467211	-2.685206	0.676618
C	4.843868	1.580063	-2.969278
C	-3.464098	0.478829	0.385650
C	-2.627237	-1.449170	-0.795253
C	-3.684769	-0.668520	-0.354352
C	0.889405	0.473021	1.757696
H	3.038360	-3.179124	-1.379831
H	4.242015	-1.913216	-1.180296
H	2.889589	2.172781	-3.665933
H	3.216370	2.594085	-1.989309
H	-0.506820	-1.668205	-0.821553
H	4.218852	-3.469979	0.770231
H	3.794315	-1.833405	1.270269
H	2.534008	-3.063756	1.092755
H	5.007996	0.811119	-3.723912
H	5.321377	2.496334	-3.317779
H	5.333462	1.277891	-2.044634
H	-4.291716	1.089666	0.715711
H	-2.809058	-2.341429	-1.376943
H	1.917538	0.765970	1.917095

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	1.720837
Cl2	C19	1.724344
Cl3	C20	1.714037
P4	O8	1.471954
P4	O7	1.586049
P4	O5	1.615553
P4	O6	1.590958
O5	C10	1.376257
O6	C11	1.436887
O7	C12	1.437033
C9	C10	1.473380
C9	C13	1.392131
C9	C14	1.392906
C10	C20	1.329012
C11	C15	1.510359
C11	H22	1.093120
C11	H21	1.089568
C12	C16	1.510564
C12	H24	1.092337
C12	H23	1.089474
C13	C17	1.386849
C14	H25	1.081969
C14	C18	1.381439
C15	H27	1.088569
C15	H28	1.089650
C15	H26	1.090686
C16	H31	1.089026
C16	H29	1.089810
C16	H30	1.090422
C17	H32	1.080284
C17	C19	1.383007
C18	H33	1.080531
C18	C19	1.386428
C20	H34	1.080872

Total SCF energy

	Value	Units
Total Energy	-2488.77947256	Eh
Nuclear Repulsion	2233.38777810	Eh
Electronic Energy	-4722.16725066	Eh
One Electron Energy	-7870.25644878	Eh
Two Electron Energy	3148.08919812	Eh
Potential Energy	-4971.53995715	Eh
Kinetic Energy	2482.76048459	Eh
Virial Ratio	2.00242431
Dispersion correction	-0.018048146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.64540	-37.79806	0.84734
y	-8.21044	7.60840	-0.60204
z	-17.38057	16.33280	-1.04777
μ [Debye]			3.75141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77947256	Eh
Final Single Point Energy	-2488.7975207
Nuclear Repulsion	2233.3877781	Eh
Dispersion correction	-0.018048146	Eh

Report data

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