Chlorfenvinphos_CONF109_water

Title:	Chlorfenvinphos_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385939
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_CONF109_water
Cl	-1.142218	1.164042	2.340996
Cl	-4.096245	1.006591	-2.128094
Cl	-0.927428	-3.364348	1.867379
P	2.330411	0.215945	-0.007536
O	1.508097	-0.340323	1.267243
O	2.204711	-1.018181	-0.988725
O	1.415261	1.338742	-0.657607
O	3.677114	0.660765	0.399292
C	-0.740066	-0.641650	0.376873
C	0.395957	-1.153824	1.163163
C	2.939850	-1.126962	-2.232117
C	1.750557	2.744218	-0.589402
C	-1.487064	0.450208	0.807551
C	-1.068687	-1.224434	-0.842531
C	2.461333	-0.166023	-3.292582
C	1.542671	3.327812	0.784840
C	-2.524248	0.967180	0.050768
C	-2.101491	-0.730485	-1.619663
C	-2.813500	0.367668	-1.164983
C	0.430157	-2.313005	1.806071
H	4.004185	-0.998326	-2.029706
H	2.781088	-2.155842	-2.547906
H	2.776484	2.889289	-0.929605
H	1.090739	3.217215	-1.313894
H	-0.503373	-2.076919	-1.193919
H	2.943763	-0.429144	-4.234717
H	1.383476	-0.235700	-3.440735
H	2.721906	0.868983	-3.072580
H	0.513384	3.212134	1.120529
H	2.206650	2.883984	1.527333
H	1.762552	4.395207	0.745543
H	-3.095000	1.814652	0.404059
H	-2.340119	-1.193826	-2.566504
H	1.301029	-2.653430	2.350940

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	1.726248
Cl2	C19	1.726627
Cl3	C20	1.718173
P4	O8	1.475460
P4	O6	1.581645
P4	O5	1.615765
P4	O7	1.587692
O5	C10	1.381836
O6	C11	1.448546
O7	C12	1.446526
C9	C13	1.391274
C9	C10	1.473473
C9	C14	1.390890
C10	C20	1.325972
C11	H21	1.091021
C11	C15	1.508963
C11	H22	1.087898
C12	C16	1.507428
C12	H23	1.090555
C12	H24	1.088106
C13	C17	1.384099
C14	H25	1.081566
C14	C18	1.383692
C15	H27	1.090220
C15	H26	1.090683
C15	H28	1.089742
C16	H31	1.090515
C16	H30	1.090480
C16	H29	1.088807
C17	H32	1.081102
C17	C19	1.386049
C18	H33	1.080803
C18	C19	1.385507
C20	H34	1.082215

Solvation input


CPCM Dielectric	-0.03097852Eh
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	-2488.78697860	Eh
Nuclear Repulsion	2331.78538325	Eh
Electronic Energy	-4820.57236186	Eh
One Electron Energy	-8067.57514121	Eh
Two Electron Energy	3247.00277936	Eh
Potential Energy	-4971.50192932	Eh
Kinetic Energy	2482.71495072	Eh
Virial Ratio	2.00244572
Dispersion correction	-0.021577396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.84211	-23.21788	-0.37577
y	10.59163	-10.53805	0.05358
z	-17.06141	14.96415	-2.09726
μ [Debye]			5.41742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.7869786	Eh
Final Single Point Energy	-2488.808556
CPCM Dielectric	-0.03097852	Eh
Nuclear Repulsion	2331.78538325	Eh
Dispersion correction	-0.021577396	Eh

Report data

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