Chlorfenvinphos_CONF217_gas

Title:	Chlorfenvinphos_CONF217_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386145
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_CONF217_gas
Cl	0.029191	-0.329576	2.234274
Cl	-4.372133	2.450090	1.018701
Cl	-0.988024	-3.374457	0.915115
P	2.020714	-0.024739	-1.338202
O	0.709121	-0.920482	-1.646580
O	1.534284	1.147842	-0.368782
O	2.777844	-0.992118	-0.329510
O	2.680547	0.399855	-2.576128
C	-1.158111	-0.465334	-0.194718
C	-0.106594	-1.395523	-0.645772
C	1.412432	2.502475	-0.823363
C	3.893431	-0.560057	0.458254
C	-1.182636	0.081653	1.084926
C	-2.145915	-0.073865	-1.093366
C	0.135681	2.743278	-1.593571
C	5.178094	-0.506178	-0.339801
C	-2.167460	0.981068	1.464302
C	-3.140963	0.817054	-0.736332
C	-3.141944	1.338106	0.548065
C	0.047194	-2.648044	-0.239133
H	1.433544	3.107140	0.083059
H	2.281396	2.769782	-1.427745
H	3.674859	0.407224	0.918019
H	3.971009	-1.289166	1.264483
H	-2.133862	-0.482439	-2.095222
H	0.113249	2.171796	-2.521471
H	-0.743035	2.487594	-1.003094
H	0.067634	3.799621	-1.856498
H	5.407094	-1.473757	-0.784729
H	5.131054	0.232042	-1.139224
H	6.003081	-0.236829	0.320619
H	-2.170723	1.397352	2.461465
H	-3.905035	1.102862	-1.444969
H	0.836725	-3.282004	-0.617509

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	1.720068
Cl2	C19	1.723767
Cl3	C20	1.712203
P4	O8	1.465647
P4	O6	1.597290
P4	O7	1.589505
P4	O5	1.617940
O5	C10	1.375744
O6	C11	1.434058
O7	C12	1.432405
C9	C13	1.391864
C9	C10	1.474581
C9	C14	1.391608
C10	C20	1.325826
C11	C15	1.510397
C11	H21	1.089801
C11	H22	1.091709
C12	H24	1.089781
C12	C16	1.513325
C12	H23	1.093065
C13	C17	1.386633
C14	C18	1.382509
C14	H25	1.082032
C15	H28	1.090698
C15	H26	1.089997
C15	H27	1.089119
C16	H29	1.089317
C16	H31	1.090554
C16	H30	1.089155
C17	C19	1.384408
C17	H32	1.080573
C18	C19	1.386063
C18	H33	1.080583
C20	H34	1.080941

Total SCF energy

	Value	Units
Total Energy	-2488.77640136	Eh
Nuclear Repulsion	2337.61579080	Eh
Electronic Energy	-4826.39219216	Eh
One Electron Energy	-8078.55498003	Eh
Two Electron Energy	3252.16278787	Eh
Potential Energy	-4971.54308988	Eh
Kinetic Energy	2482.76668852	Eh
Virial Ratio	2.00242057
Dispersion correction	-0.021769470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.46334	-24.27812	0.18523
y	11.89734	-11.34242	0.55492
z	-11.69916	12.31667	0.61750
μ [Debye]			2.16210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77640136	Eh
Final Single Point Energy	-2488.79817083
Nuclear Repulsion	2337.6157908	Eh
Dispersion correction	-0.021769470	Eh

Report data

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