Chlorfenvinphos_CONF380_water

Title:	Chlorfenvinphos_CONF380_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385883
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_CONF380_water
Cl	0.081761	0.102307	2.686033
Cl	-4.340913	2.374424	0.695069
Cl	-1.356107	-3.640228	0.334460
P	1.718613	0.141071	-1.256755
O	1.435114	-0.897033	-0.034325
O	1.428896	1.586444	-0.697222
O	3.294322	0.080943	-1.340001
O	0.924201	-0.171471	-2.461271
C	-0.948869	-0.553758	0.275978
C	0.187880	-1.474223	0.097897
C	2.148240	2.185664	0.408033
C	3.972187	-1.021409	-1.995544
C	-1.069732	0.247464	1.407667
C	-1.914903	-0.437039	-0.718696
C	1.314557	3.310554	0.959895
C	4.248418	-0.697263	-3.440951
C	-2.108345	1.150980	1.552260
C	-2.966188	0.453881	-0.598946
C	-3.045134	1.245077	0.535635
C	0.117070	-2.797786	0.069313
H	2.348198	1.438319	1.176971
H	3.103747	2.555151	0.035064
H	4.896577	-1.160178	-1.438479
H	3.388989	-1.939355	-1.899281
H	-1.837841	-1.049725	-1.606635
H	0.357422	2.957522	1.343775
H	1.854448	3.776208	1.784102
H	1.127584	4.076984	0.208013
H	4.813205	-1.516298	-3.886703
H	3.328280	-0.577405	-4.011891
H	4.842868	0.210727	-3.539764
H	-2.185496	1.764035	2.439199
H	-3.705018	0.532825	-1.383833
H	0.982712	-3.425205	-0.099030

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	1.726623
Cl2	C19	1.726235
Cl3	C20	1.717633
P4	O6	1.576742
P4	O7	1.579052
P4	O5	1.628609
P4	O8	1.476358
O5	C10	1.380661
O6	C11	1.448485
O7	C12	1.450661
C9	C10	1.473488
C9	C14	1.391482
C9	C13	1.391864
C10	C20	1.325764
C11	H21	1.090767
C11	C15	1.504977
C11	H22	1.090239
C12	H24	1.091793
C12	C16	1.506843
C12	H23	1.088152
C13	C17	1.384184
C14	H25	1.081554
C14	C18	1.383213
C15	H28	1.089817
C15	H27	1.089786
C15	H26	1.090001
C16	H29	1.090182
C16	H30	1.089492
C16	H31	1.089762
C17	H32	1.080948
C17	C19	1.385624
C18	C19	1.385459
C18	H33	1.080810
C20	H34	1.082280

Solvation input


CPCM Dielectric	-0.03050937Eh
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	-2488.79058138	Eh
Nuclear Repulsion	2302.50334454	Eh
Electronic Energy	-4791.29392592	Eh
One Electron Energy	-8009.36837508	Eh
Two Electron Energy	3218.07444916	Eh
Potential Energy	-4971.51201158	Eh
Kinetic Energy	2482.72143020	Eh
Virial Ratio	2.00244456
Dispersion correction	-0.020724290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.20592	-26.39423	1.81169
y	8.62081	-8.58916	0.03165
z	-13.95144	14.63097	0.67953
μ [Debye]			4.91887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.79058138	Eh
Final Single Point Energy	-2488.81130567
CPCM Dielectric	-0.03050937	Eh
Nuclear Repulsion	2302.50334454	Eh
Dispersion correction	-0.020724290	Eh

Report data

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