Chlorfenvinphos_CONF273_gas

Title:	Chlorfenvinphos_CONF273_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386130
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_CONF273_gas
Cl	-0.327720	0.088969	2.738414
Cl	-4.350183	2.278602	-0.002987
Cl	-1.022734	-3.134014	2.072039
P	1.780531	-0.065007	-1.215782
O	1.185790	-1.477375	-0.700630
O	1.913921	0.709125	0.163191
O	3.266956	-0.508593	-1.567127
O	1.052843	0.598597	-2.308290
C	-0.921152	-0.638825	0.192271
C	0.175751	-1.622582	0.215718
C	2.169016	2.121372	0.182033
C	3.745044	-0.535532	-2.917934
C	-1.251518	0.154884	1.288517
C	-1.658698	-0.475692	-0.978347
C	0.889003	2.923980	0.185335
C	4.280150	0.811177	-3.347092
C	-2.307025	1.051786	1.235346
C	-2.711314	0.415142	-1.054717
C	-3.032347	1.168857	0.062962
C	0.226747	-2.706064	0.982538
H	2.743503	2.297725	1.090665
H	2.802745	2.408804	-0.662006
H	4.533749	-1.287455	-2.926022
H	2.960231	-0.869598	-3.599156
H	-1.404739	-1.066355	-1.847575
H	1.128638	3.987547	0.214458
H	0.298655	2.734328	-0.709587
H	0.282314	2.693736	1.059561
H	4.720465	0.733152	-4.341511
H	3.484550	1.553821	-3.392928
H	5.055276	1.162996	-2.666310
H	-2.551671	1.655838	2.097179
H	-3.274365	0.522204	-1.970333
H	1.063404	-3.389995	0.946482

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	1.720450
Cl2	C19	1.724116
Cl3	C20	1.712120
P4	O8	1.470875
P4	O5	1.616750
P4	O6	1.587022
P4	O7	1.590494
O5	C10	1.371480
O6	C11	1.435225
O7	C12	1.433169
C9	C10	1.473609
C9	C14	1.393174
C9	C13	1.393151
C10	C20	1.328362
C11	H22	1.093907
C11	H21	1.089380
C11	C15	1.510835
C12	H23	1.089729
C12	H24	1.091602
C12	C16	1.511337
C13	C17	1.386130
C14	C18	1.381093
C14	H25	1.081173
C15	H28	1.088740
C15	H27	1.088744
C15	H26	1.090618
C16	H29	1.090337
C16	H31	1.089982
C16	H30	1.089312
C17	H32	1.080503
C17	C19	1.383576
C18	C19	1.385769
C18	H33	1.080204
C20	H34	1.081229

Total SCF energy

	Value	Units
Total Energy	-2488.77635462	Eh
Nuclear Repulsion	2320.64455112	Eh
Electronic Energy	-4809.42090574	Eh
One Electron Energy	-8044.97570590	Eh
Two Electron Energy	3235.55480016	Eh
Potential Energy	-4971.54691496	Eh
Kinetic Energy	2482.77056034	Eh
Virial Ratio	2.00241899
Dispersion correction	-0.021121135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.91557	-25.88206	1.03351
y	13.28043	-12.91795	0.36248
z	-21.05644	20.56618	-0.49025
μ [Debye]			3.05003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77635462	Eh
Final Single Point Energy	-2488.79747575
Nuclear Repulsion	2320.64455112	Eh
Dispersion correction	-0.021121135	Eh

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