Chlorfenvinphos_CONF111_water

Title:	Chlorfenvinphos_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385938
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_CONF111_water
Cl	0.334388	-0.444760	2.535659
Cl	-3.931776	2.558401	1.331528
Cl	-1.687954	-3.517524	-0.352130
P	1.872390	0.099889	-1.315893
O	1.416968	-1.114654	-0.350196
O	1.615285	1.350551	-0.375266
O	3.431110	-0.129861	-1.403868
O	1.232022	0.129168	-2.645549
C	-0.896291	-0.538646	0.133903
C	0.106680	-1.536826	-0.273993
C	1.490050	2.692062	-0.906334
C	4.306452	-0.223422	-0.253155
C	-0.867643	0.043305	1.398558
C	-1.888937	-0.138552	-0.754197
C	0.039891	3.062780	-1.078504
C	4.737022	-1.650348	-0.030756
C	-1.800215	0.990434	1.782755
C	-2.832809	0.808702	-0.397193
C	-2.773662	1.364675	0.869897
C	-0.131767	-2.815198	-0.535575
H	1.976573	3.336333	-0.176340
H	2.037411	2.786661	-1.845549
H	5.160714	0.411341	-0.482578
H	3.823058	0.184646	0.635899
H	-1.918728	-0.571640	-1.745028
H	-0.448184	2.445379	-1.831931
H	-0.507468	2.971579	-0.140148
H	-0.025464	4.101419	-1.403442
H	5.225057	-2.062747	-0.913560
H	5.455995	-1.676284	0.788432
H	3.900489	-2.293298	0.240342
H	-1.768319	1.426351	2.771585
H	-3.593765	1.112145	-1.102163
H	0.646245	-3.498755	-0.849446

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	1.725133
Cl2	C19	1.726069
Cl3	C20	1.717158
P4	O8	1.476114
P4	O6	1.585887
P4	O7	1.578015
P4	O5	1.617125
O5	C10	1.378728
O6	C11	1.448230
O7	C12	1.448833
C9	C13	1.392422
C9	C10	1.472648
C9	C14	1.390735
C10	C20	1.326468
C11	H22	1.091182
C11	H21	1.088431
C11	C15	1.506664
C12	C16	1.506974
C12	H23	1.088725
C12	H24	1.091149
C13	C17	1.383601
C14	C18	1.384065
C14	H25	1.081757
C15	H27	1.090152
C15	H28	1.090242
C15	H26	1.089520
C16	H30	1.090259
C16	H31	1.089342
C16	H29	1.089768
C17	C19	1.385989
C17	H32	1.081122
C18	H33	1.080793
C18	C19	1.384963
C20	H34	1.082159

Solvation input


CPCM Dielectric	-0.03070395Eh
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	-2488.78945256	Eh
Nuclear Repulsion	2322.39893100	Eh
Electronic Energy	-4811.18838356	Eh
One Electron Energy	-8048.89189781	Eh
Two Electron Energy	3237.70351425	Eh
Potential Energy	-4971.51185192	Eh
Kinetic Energy	2482.72239936	Eh
Virial Ratio	2.00244371
Dispersion correction	-0.021831540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.08673	-22.99875	1.08798
y	10.15271	-9.17150	0.98121
z	-9.31155	10.38354	1.07199
μ [Debye]			4.61435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78945256	Eh
Final Single Point Energy	-2488.8112841
CPCM Dielectric	-0.03070395	Eh
Nuclear Repulsion	2322.398931	Eh
Dispersion correction	-0.021831540	Eh

Report data

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