Chlorfenvinphos_CONF164_water

Title:	Chlorfenvinphos_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385927
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_CONF164_water
Cl	-0.156903	0.362014	2.637974
Cl	-4.662782	2.140097	0.355872
Cl	-1.337769	-3.670105	0.463896
P	1.689964	0.312998	-0.969457
O	1.354241	-0.833155	0.135622
O	1.696000	1.683766	-0.191499
O	3.222242	0.036933	-1.244305
O	0.752677	0.311967	-2.109015
C	-1.068166	-0.570483	0.270474
C	0.118975	-1.440989	0.206851
C	2.575299	1.991013	0.919291
C	3.668765	-1.124979	-1.986632
C	-1.270932	0.320517	1.319698
C	-2.014469	-0.608151	-0.750020
C	3.729346	2.848638	0.466630
C	3.763349	-0.825768	-3.460609
C	-2.371289	1.161293	1.358018
C	-3.125718	0.213609	-0.734030
C	-3.287671	1.096362	0.322209
C	0.106308	-2.767242	0.241731
H	1.955815	2.522129	1.638963
H	2.925455	1.075717	1.398776
H	4.645117	-1.366969	-1.572242
H	3.009870	-1.974411	-1.795194
H	-1.871497	-1.287448	-1.579218
H	3.382747	3.775580	0.010491
H	4.333124	3.111363	1.335614
H	4.374455	2.330183	-0.241485
H	4.167163	-1.699021	-3.973085
H	2.788860	-0.606917	-3.895552
H	4.431072	0.013074	-3.655007
H	-2.510967	1.846500	2.182093
H	-3.845660	0.170980	-1.539081
H	1.008790	-3.358511	0.157902

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	1.726451
Cl2	C19	1.726686
Cl3	C20	1.717521
P4	O7	1.581022
P4	O6	1.576154
P4	O8	1.475500
P4	O5	1.627137
O5	C10	1.378556
O6	C11	1.449628
O7	C12	1.449300
C9	C10	1.473476
C9	C14	1.392234
C9	C13	1.391354
C10	C20	1.326772
C11	H22	1.091000
C11	C15	1.507397
C11	H21	1.088013
C12	H23	1.087907
C12	H24	1.091937
C12	C16	1.507011
C13	C17	1.385337
C14	H25	1.081413
C14	C18	1.382179
C15	H27	1.090278
C15	H26	1.089686
C15	H28	1.089214
C16	H29	1.090077
C16	H30	1.089358
C16	H31	1.089633
C17	H32	1.080795
C17	C19	1.384512
C18	H33	1.080852
C18	C19	1.386046
C20	H34	1.082174

Solvation input


CPCM Dielectric	-0.03105739Eh
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	-2488.78881926	Eh
Nuclear Repulsion	2288.04837961	Eh
Electronic Energy	-4776.83719887	Eh
One Electron Energy	-7980.66551065	Eh
Two Electron Energy	3203.82831178	Eh
Potential Energy	-4971.50697381	Eh
Kinetic Energy	2482.71815455	Eh
Virial Ratio	2.00244517
Dispersion correction	-0.019809710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.20954	-32.14966	2.05988
y	5.67794	-6.30063	-0.62269
z	-14.74222	15.27378	0.53156
μ [Debye]			5.63421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78881926	Eh
Final Single Point Energy	-2488.80862897
CPCM Dielectric	-0.03105739	Eh
Nuclear Repulsion	2288.04837961	Eh
Dispersion correction	-0.019809710	Eh

Report data

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