Chlorfenvinphos_CONF495_gas

Title:	Chlorfenvinphos_CONF495_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386081
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_CONF495_gas
Cl	-1.596483	-0.827127	2.873867
Cl	-5.224119	1.959735	0.115803
Cl	-0.867637	-3.138144	0.476973
P	2.113955	0.367732	-1.039889
O	1.193024	0.222917	0.281237
O	2.961849	1.653465	-0.669213
O	3.091950	-0.889716	-0.876639
O	1.423608	0.463730	-2.330169
C	-1.190934	-0.040067	0.308436
C	0.141994	-0.669502	0.340548
C	3.689093	1.805883	0.555039
C	3.764510	-1.439269	-2.019870
C	-2.055071	-0.060229	1.400706
C	-1.601324	0.632688	-0.841183
C	4.733309	2.877326	0.354103
C	4.824995	-0.516249	-2.579405
C	-3.298630	0.550358	1.347785
C	-2.837567	1.246134	-0.914319
C	-3.678947	1.197743	0.185727
C	0.384167	-1.971989	0.425679
H	2.992518	2.084268	1.348645
H	4.161289	0.861981	0.840221
H	4.212862	-2.365327	-1.661626
H	3.031106	-1.694379	-2.786724
H	-0.941008	0.664844	-1.698152
H	5.275721	3.039360	1.285443
H	5.454056	2.590185	-0.411140
H	4.278591	3.822941	0.060909
H	5.381081	-1.037014	-3.358917
H	4.392185	0.377313	-3.027981
H	5.535672	-0.213051	-1.810477
H	-3.954980	0.524873	2.205713
H	-3.143720	1.754991	-1.817094
H	1.385364	-2.376132	0.467898

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	1.722974
Cl2	C19	1.724261
Cl3	C20	1.711596
P4	O7	1.601343
P4	O6	1.584119
P4	O8	1.466498
P4	O5	1.616929
O5	C10	1.380070
O6	C11	1.432099
O7	C12	1.435731
C9	C10	1.474421
C9	C13	1.392908
C9	C14	1.393787
C10	C20	1.327542
C11	H22	1.093274
C11	C15	1.509554
C11	H21	1.092028
C12	H23	1.089469
C12	C16	1.513167
C12	H24	1.091342
C13	C17	1.386382
C14	H25	1.082334
C14	C18	1.382014
C15	H26	1.089890
C15	H28	1.089458
C15	H27	1.089735
C16	H29	1.089985
C16	H30	1.089494
C16	H31	1.090065
C17	C19	1.383520
C17	H32	1.080502
C18	H33	1.080587
C18	C19	1.385772
C20	H34	1.080514

Total SCF energy

	Value	Units
Total Energy	-2488.77926515	Eh
Nuclear Repulsion	2227.59224758	Eh
Electronic Energy	-4716.37151274	Eh
One Electron Energy	-7858.63326680	Eh
Two Electron Energy	3142.26175406	Eh
Potential Energy	-4971.52851205	Eh
Kinetic Energy	2482.74924689	Eh
Virial Ratio	2.00242877
Dispersion correction	-0.018054164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.16212	-42.34387	1.81825
y	9.57803	-9.60140	-0.02337
z	-13.62560	13.87500	0.24940
μ [Debye]			4.66527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77926515	Eh
Final Single Point Energy	-2488.79731932
Nuclear Repulsion	2227.59224758	Eh
Dispersion correction	-0.018054164	Eh

Report data

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