Chlorfenvinphos_CONF50_water

Title:	Chlorfenvinphos_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385864
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_CONF50_water
Cl	0.272855	-0.611883	2.436941
Cl	-3.685370	2.776743	1.194811
Cl	-1.863866	-3.515166	-0.172899
P	1.753697	0.124541	-1.303163
O	1.327298	-1.281416	-0.614999
O	1.641171	1.155935	-0.105062
O	3.290343	-0.127096	-1.541437
O	1.017049	0.463523	-2.536655
C	-0.921643	-0.572328	0.019880
C	0.015913	-1.635229	-0.389955
C	1.007078	2.448798	-0.226746
C	4.235660	-0.451261	-0.490403
C	-0.871244	-0.014994	1.294071
C	-1.855517	-0.075494	-0.882808
C	1.913027	3.457027	-0.886512
C	4.761538	-1.848836	-0.687710
C	-1.721759	1.008691	1.672642
C	-2.716006	0.950553	-0.532098
C	-2.633315	1.484524	0.743451
C	-0.294239	-2.916524	-0.532613
H	0.062939	2.348936	-0.764027
H	0.778345	2.741795	0.796164
H	5.033294	0.286198	-0.565817
H	3.778034	-0.342444	0.493731
H	-1.905960	-0.496363	-1.877955
H	2.853701	3.561775	-0.346182
H	2.130237	3.193051	-1.921851
H	1.418864	4.428926	-0.889608
H	5.513910	-2.054698	0.073885
H	3.972872	-2.594376	-0.589386
H	5.234540	-1.964637	-1.662655
H	-1.670884	1.428239	2.667744
H	-3.432430	1.328864	-1.247617
H	0.423181	-3.661012	-0.851894

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	1.723772
Cl2	C19	1.726376
Cl3	C20	1.717992
P4	O8	1.476164
P4	O6	1.584892
P4	O7	1.575239
P4	O5	1.622375
O5	C10	1.376793
O6	C11	1.445121
O7	C12	1.450303
C9	C13	1.391662
C9	C10	1.475376
C9	C14	1.390615
C10	C20	1.325995
C11	C15	1.507501
C11	H22	1.088352
C11	H21	1.090890
C12	H24	1.090771
C12	C16	1.506218
C12	H23	1.088923
C13	C17	1.383699
C14	H25	1.081662
C14	C18	1.384273
C15	H26	1.089861
C15	H28	1.090318
C15	H27	1.090317
C16	H30	1.089721
C16	H31	1.089797
C16	H29	1.090170
C17	H32	1.081128
C17	C19	1.385910
C18	C19	1.385275
C18	H33	1.080902
C20	H34	1.082079

Solvation input


CPCM Dielectric	-0.02978148Eh
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	-2488.78837409	Eh
Nuclear Repulsion	2329.22214667	Eh
Electronic Energy	-4818.01052076	Eh
One Electron Energy	-8062.24612968	Eh
Two Electron Energy	3244.23560892	Eh
Potential Energy	-4971.50844993	Eh
Kinetic Energy	2482.72007584	Eh
Virial Ratio	2.00244421
Dispersion correction	-0.021726466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.87852	-26.86131	1.01722
y	9.63898	-9.03437	0.60460
z	-9.54426	10.75326	1.20899
μ [Debye]			4.30003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78837409	Eh
Final Single Point Energy	-2488.81010056
CPCM Dielectric	-0.02978148	Eh
Nuclear Repulsion	2329.22214667	Eh
Dispersion correction	-0.021726466	Eh

Report data

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