Chlorfenvinphos_CONF406_water

Title:	Chlorfenvinphos_CONF406_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385874
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_CONF406_water
Cl	-1.302384	1.410251	1.766167
Cl	-4.583521	0.171445	-2.270357
Cl	-0.973155	-1.776371	3.023777
P	2.266327	0.602318	0.087752
O	1.557006	-0.861413	0.155254
O	3.559891	0.258758	-0.751044
O	1.370312	1.474736	-0.876855
O	2.439475	1.230804	1.410506
C	-0.851587	-0.679802	0.102333
C	0.373638	-0.997212	0.857599
C	4.815489	-0.093025	-0.118350
C	1.143513	1.145313	-2.269124
C	-1.692523	0.376792	0.441437
C	-1.174680	-1.441078	-1.018380
C	4.797770	-1.477582	0.479202
C	-0.046309	1.930890	-2.750530
C	-2.844382	0.647009	-0.280162
C	-2.315101	-1.189522	-1.758954
C	-3.145203	-0.149539	-1.371601
C	0.434674	-1.462554	2.097427
H	5.551206	-0.024409	-0.916669
H	5.063016	0.659335	0.631322
H	2.039400	1.404583	-2.834398
H	0.967427	0.073659	-2.377451
H	-0.527304	-2.258652	-1.307502
H	4.125818	-1.553497	1.334512
H	4.517678	-2.230103	-0.257373
H	5.801660	-1.713772	0.832961
H	0.118269	3.004451	-2.658392
H	-0.212365	1.708015	-3.804315
H	-0.951746	1.666001	-2.204469
H	-3.487076	1.469930	-0.000234
H	-2.553338	-1.802133	-2.617068
H	1.370900	-1.690861	2.589754

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	1.724864
Cl2	C19	1.726138
Cl3	C20	1.714231
P4	O6	1.579532
P4	O8	1.474670
P4	O7	1.579374
P4	O5	1.627944
O5	C10	1.382783
O6	C11	1.449338
O7	C12	1.448575
C9	C14	1.392813
C9	C10	1.473890
C9	C13	1.392320
C10	C20	1.325685
C11	C15	1.508105
C11	H21	1.087796
C11	H22	1.090561
C12	H24	1.091413
C12	H23	1.090582
C12	C16	1.504845
C13	C17	1.385822
C14	C18	1.382856
C14	H25	1.082180
C15	H26	1.090338
C15	H28	1.090287
C15	H27	1.089625
C16	H29	1.090004
C16	H30	1.089821
C16	H31	1.090030
C17	H32	1.081025
C17	C19	1.384276
C18	C19	1.385885
C18	H33	1.080930
C20	H34	1.082141

Solvation input


CPCM Dielectric	-0.03538853Eh
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	-2488.79038353	Eh
Nuclear Repulsion	2321.75223508	Eh
Electronic Energy	-4810.54261860	Eh
One Electron Energy	-8047.76251694	Eh
Two Electron Energy	3237.21989834	Eh
Potential Energy	-4971.51662378	Eh
Kinetic Energy	2482.72624026	Eh
Virial Ratio	2.00244253
Dispersion correction	-0.021559975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.11494	-27.15006	0.96488
y	-1.53140	-0.01278	-1.54417
z	-16.44551	14.02786	-2.41766
μ [Debye]			7.69310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.79038353	Eh
Final Single Point Energy	-2488.8119435
CPCM Dielectric	-0.03538853	Eh
Nuclear Repulsion	2321.75223508	Eh
Dispersion correction	-0.021559975	Eh

Report data

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