Chlorfenvinphos_CONF489_water

Title:	Chlorfenvinphos_CONF489_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385867
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_CONF489_water
Cl	-0.579997	0.122029	2.925582
Cl	-4.715963	2.150380	0.189317
Cl	-0.964155	-3.484516	-0.041061
P	2.245685	0.204914	-0.700432
O	1.406824	-0.389234	0.546729
O	3.007467	1.417187	-0.024832
O	3.367408	-0.902857	-0.844426
O	1.438536	0.515197	-1.900568
C	-0.986400	-0.370746	0.300113
C	0.269018	-1.142287	0.316058
C	2.478342	2.763789	-0.076844
C	4.219586	-0.972361	-2.014888
C	-1.442918	0.287422	1.439322
C	-1.718022	-0.235389	-0.875611
C	1.165200	2.919484	0.652478
C	3.682383	-1.969208	-3.009826
C	-2.588595	1.064844	1.420866
C	-2.869495	0.532098	-0.921653
C	-3.288355	1.178819	0.229970
C	0.392639	-2.453029	0.158410
H	3.250539	3.375611	0.384576
H	2.387774	3.071201	-1.119589
H	4.336822	0.015590	-2.466389
H	5.195251	-1.278261	-1.639386
H	-1.377923	-0.733750	-1.773508
H	0.345659	2.402291	0.152195
H	1.228890	2.567409	1.681847
H	0.910526	3.979381	0.677712
H	3.564334	-2.955553	-2.559587
H	2.722543	-1.654296	-3.420523
H	4.387191	-2.060989	-3.836996
H	-2.928445	1.566274	2.316563
H	-3.424681	0.628503	-1.844429
H	1.351121	-2.955642	0.165382

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	1.726545
Cl2	C19	1.727324
Cl3	C20	1.715997
P4	O5	1.616202
P4	O6	1.583147
P4	O8	1.479220
P4	O7	1.583083
O5	C10	1.383799
O6	C11	1.447762
O7	C12	1.449489
C9	C13	1.392620
C9	C10	1.473636
C9	C14	1.391373
C10	C20	1.325964
C11	H21	1.087898
C11	H22	1.090881
C11	C15	1.510130
C12	H24	1.089265
C12	C16	1.507379
C12	H23	1.092540
C13	C17	1.384667
C14	C18	1.384574
C14	H25	1.081781
C15	H27	1.089777
C15	H28	1.090356
C15	H26	1.090605
C16	H31	1.090591
C16	H30	1.090474
C16	H29	1.090654
C17	H32	1.081297
C17	C19	1.385961
C18	C19	1.385614
C18	H33	1.081222
C20	H34	1.082292

Solvation input


CPCM Dielectric	-0.02760783Eh
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	-2488.78891631	Eh
Nuclear Repulsion	2282.18512312	Eh
Electronic Energy	-4770.97403943	Eh
One Electron Energy	-7968.92186279	Eh
Two Electron Energy	3197.94782336	Eh
Potential Energy	-4971.48582195	Eh
Kinetic Energy	2482.69690564	Eh
Virial Ratio	2.00245379
Dispersion correction	-0.020361092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.91749	-25.65388	1.26361
y	7.07758	-6.65737	0.42021
z	-16.21742	15.70143	-0.51599
μ [Debye]			3.63000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78891631	Eh
Final Single Point Energy	-2488.8092774
CPCM Dielectric	-0.02760783	Eh
Nuclear Repulsion	2282.18512312	Eh
Dispersion correction	-0.020361092	Eh

Report data

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