Chlorfenvinphos_CONF84_water

Title:	Chlorfenvinphos_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385844
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_CONF84_water
Cl	-0.018659	-0.171841	2.834260
Cl	-4.016131	2.682507	0.696028
Cl	-1.754302	-3.662947	0.333550
P	1.768399	-0.025262	-0.821057
O	1.343690	-1.254608	0.148447
O	1.505965	1.232953	0.097824
O	3.343576	-0.156218	-0.787246
O	1.107381	-0.049061	-2.143892
C	-0.999998	-0.639340	0.362744
C	0.032131	-1.680894	0.210718
C	1.084431	2.506630	-0.439427
C	4.027599	-1.068130	-1.683674
C	-1.081517	0.141270	1.512787
C	-1.883318	-0.375191	-0.678686
C	2.204779	3.210984	-1.163465
C	4.453891	-0.360888	-2.944245
C	-2.005298	1.165355	1.630520
C	-2.819969	0.639158	-0.586151
C	-2.862565	1.404283	0.567987
C	-0.185676	-2.987408	0.149384
H	0.216042	2.361106	-1.084102
H	0.761219	3.076476	0.429481
H	4.888359	-1.427650	-1.123226
H	3.397332	-1.931336	-1.906310
H	-1.831663	-0.969287	-1.580968
H	2.509184	2.679075	-2.065791
H	1.865740	4.201664	-1.465999
H	3.075921	3.336163	-0.520673
H	5.080847	0.502128	-2.721828
H	5.035745	-1.047664	-3.558817
H	3.598115	-0.030057	-3.531584
H	-2.055987	1.760423	2.531729
H	-3.497168	0.832904	-1.405841
H	0.610592	-3.705913	0.006395

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	1.724528
Cl2	C19	1.726547
Cl3	C20	1.717806
P4	O6	1.579974
P4	O7	1.580973
P4	O5	1.622223
P4	O8	1.478987
O5	C10	1.380502
O6	C11	1.445193
O7	C12	1.450191
C9	C13	1.392335
C9	C10	1.474190
C9	C14	1.390901
C10	C20	1.325964
C11	C15	1.508484
C11	H21	1.091276
C11	H22	1.088206
C12	H23	1.088239
C12	C16	1.506969
C12	H24	1.091754
C13	C17	1.384190
C14	H25	1.081541
C14	C18	1.383756
C15	H28	1.089835
C15	H26	1.090771
C15	H27	1.089918
C16	H31	1.089389
C16	H30	1.089915
C16	H29	1.089651
C17	C19	1.385991
C17	H32	1.081135
C18	C19	1.385375
C18	H33	1.080753
C20	H34	1.082006

Solvation input


CPCM Dielectric	-0.02808797Eh
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	-2488.78894400	Eh
Nuclear Repulsion	2311.06541385	Eh
Electronic Energy	-4799.85435786	Eh
One Electron Energy	-8026.62800217	Eh
Two Electron Energy	3226.77364432	Eh
Potential Energy	-4971.51960387	Eh
Kinetic Energy	2482.73065986	Eh
Virial Ratio	2.00244017
Dispersion correction	-0.020842981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.72574	-27.75966	0.96608
y	10.88544	-10.42207	0.46337
z	-21.69191	21.14791	-0.54399
μ [Debye]			3.05434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.788944	Eh
Final Single Point Energy	-2488.80978699
CPCM Dielectric	-0.02808797	Eh
Nuclear Repulsion	2311.06541385	Eh
Dispersion correction	-0.020842981	Eh

Report data

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