Chlorfenvinphos_CONF192_water

Title:	Chlorfenvinphos_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385916
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_CONF192_water
Cl	-0.413088	0.808136	2.571424
Cl	-4.686011	1.748448	-0.509103
Cl	-0.975681	-3.674758	0.738688
P	2.046620	0.380126	-0.495656
O	1.504379	-0.635123	0.641542
O	3.370401	0.893436	0.199000
O	2.603818	-0.601225	-1.604660
O	1.069019	1.390315	-0.953901
C	-0.910174	-0.570534	0.294147
C	0.323463	-1.337417	0.530520
C	3.391801	1.662774	1.427868
C	2.483251	-0.303402	-3.018657
C	-1.329714	0.441729	1.153282
C	-1.686889	-0.838574	-0.828772
C	2.859563	3.065028	1.266784
C	1.161051	-0.768892	-3.571811
C	-2.487757	1.162427	0.917740
C	-2.847454	-0.132835	-1.090761
C	-3.236793	0.861122	-0.208414
C	0.404347	-2.652954	0.694681
H	2.849728	1.120725	2.204473
H	4.441989	1.682858	1.711934
H	2.634859	0.762715	-3.191903
H	3.310521	-0.834119	-3.485859
H	-1.369789	-1.606947	-1.520882
H	3.052997	3.611799	2.190601
H	3.362306	3.593310	0.457094
H	1.784868	3.089322	1.092751
H	0.323743	-0.212795	-3.151056
H	1.155088	-0.611910	-4.650836
H	1.004972	-1.831971	-3.388940
H	-2.799849	1.939887	1.601147
H	-3.432523	-0.355997	-1.971552
H	1.350025	-3.157591	0.842305

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	1.727884
Cl2	C19	1.725687
Cl3	C20	1.717701
P4	O6	1.580642
P4	O7	1.582217
P4	O5	1.618016
P4	O8	1.478572
O5	C10	1.378443
O6	C11	1.449985
O7	C12	1.450042
C9	C10	1.471680
C9	C14	1.391430
C9	C13	1.392409
C10	C20	1.328205
C11	H22	1.088114
C11	H21	1.091227
C11	C15	1.508490
C12	H23	1.090690
C12	C16	1.506942
C12	H24	1.088262
C13	C17	1.384178
C14	H25	1.081650
C14	C18	1.383335
C15	H27	1.089693
C15	H28	1.088966
C15	H26	1.090786
C16	H30	1.090401
C16	H29	1.089662
C16	H31	1.089926
C17	H32	1.081152
C17	C19	1.385663
C18	C19	1.384945
C18	H33	1.080694
C20	H34	1.082016

Solvation input


CPCM Dielectric	-0.02903899Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2488.78719313	Eh
Nuclear Repulsion	2306.93275497	Eh
Electronic Energy	-4795.71994810	Eh
One Electron Energy	-8018.65973206	Eh
Two Electron Energy	3222.93978396	Eh
Potential Energy	-4971.49781142	Eh
Kinetic Energy	2482.71061828	Eh
Virial Ratio	2.00244756
Dispersion correction	-0.020544804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.48672	-22.42450	1.06222
y	7.84777	-8.33882	-0.49105
z	-14.27217	13.74546	-0.52671
μ [Debye]			3.26189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78719313	Eh
Final Single Point Energy	-2488.80773794
CPCM Dielectric	-0.02903899	Eh
Nuclear Repulsion	2306.93275497	Eh
Dispersion correction	-0.020544804	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License