Chlorfenvinphos_CONF202_gas

Title:	Chlorfenvinphos_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386146
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_CONF202_gas
Cl	0.050286	-0.247589	2.718922
Cl	-4.250999	2.389628	0.924112
Cl	-1.316209	-3.531550	0.053160
P	1.774260	0.277880	-1.377924
O	1.518570	-0.823124	-0.194781
O	1.425707	1.674199	-0.722479
O	3.363779	0.282258	-1.417401
O	1.044323	-0.011777	-2.615443
C	-0.855997	-0.472208	0.184970
C	0.272239	-1.387239	-0.075857
C	2.008606	2.150030	0.498532
C	4.093782	-0.499706	-2.371796
C	-1.038593	0.117486	1.430634
C	-1.751535	-0.156313	-0.830811
C	1.124632	3.238522	1.055436
C	3.954128	-1.990662	-2.156602
C	-2.082317	0.994668	1.671763
C	-2.800857	0.718910	-0.616154
C	-2.954801	1.289391	0.636914
C	0.167714	-2.704801	-0.177400
H	2.102701	1.334861	1.219533
H	3.010480	2.529874	0.287026
H	3.781129	-0.226131	-3.381323
H	5.130657	-0.189998	-2.247403
H	-1.607315	-0.594228	-1.808499
H	1.035439	4.074280	0.362526
H	0.125282	2.863191	1.271539
H	1.553193	3.614256	1.984547
H	2.947033	-2.338563	-2.386626
H	4.640749	-2.514270	-2.822843
H	4.198984	-2.271018	-1.132561
H	-2.213200	1.437371	2.648695
H	-3.486266	0.959987	-1.415803
H	1.021330	-3.334382	-0.388117

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	1.725869
Cl2	C19	1.724278
Cl3	C20	1.714263
P4	O8	1.465661
P4	O6	1.581393
P4	O7	1.590015
P4	O5	1.636281
O5	C10	1.373211
O6	C11	1.434243
O7	C12	1.433611
C9	C13	1.390237
C9	C10	1.475882
C9	C14	1.390536
C10	C20	1.325596
C11	H21	1.092335
C11	C15	1.508763
C11	H22	1.092139
C12	H24	1.089267
C12	H23	1.091668
C12	C16	1.512865
C13	C17	1.384540
C14	H25	1.080945
C14	C18	1.383174
C15	H28	1.089994
C15	H27	1.089162
C15	H26	1.089298
C16	H31	1.089593
C16	H29	1.090040
C16	H30	1.090638
C17	H32	1.080515
C17	C19	1.385281
C18	C19	1.385398
C18	H33	1.080436
C20	H34	1.081404

Total SCF energy

	Value	Units
Total Energy	-2488.77903411	Eh
Nuclear Repulsion	2317.66919106	Eh
Electronic Energy	-4806.44822517	Eh
One Electron Energy	-8038.71589870	Eh
Two Electron Energy	3232.26767353	Eh
Potential Energy	-4971.54632630	Eh
Kinetic Energy	2482.76729219	Eh
Virial Ratio	2.00242139
Dispersion correction	-0.021627370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.76916	-25.55884	1.21033
y	6.68794	-6.52102	0.16692
z	-10.95198	11.23139	0.27940
μ [Debye]			3.18570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77903411	Eh
Final Single Point Energy	-2488.80066148
Nuclear Repulsion	2317.66919106	Eh
Dispersion correction	-0.021627370	Eh

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