Chlorfenvinphos_CONF165_gas

Title:	Chlorfenvinphos_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386157
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_CONF165_gas
Cl	0.234541	0.133756	2.488604
Cl	-4.248880	2.447310	0.728362
Cl	-1.524072	-3.600957	-0.166584
P	1.980256	0.067170	-1.143488
O	1.446191	-1.037491	-0.079695
O	1.462712	1.413729	-0.458206
O	3.538358	0.004954	-0.861573
O	1.609189	-0.138887	-2.545350
C	-0.920985	-0.530308	0.130659
C	0.158832	-1.506932	-0.090708
C	1.268636	2.603241	-1.238161
C	4.119568	0.131791	0.443613
C	-0.967739	0.277853	1.264440
C	-1.929228	-0.385954	-0.817139
C	-0.146625	2.698438	-1.754778
C	4.580254	-1.211693	0.959483
C	-1.988949	1.192917	1.456193
C	-2.960707	0.519213	-0.646702
C	-2.979513	1.304418	0.494491
C	-0.004652	-2.813626	-0.268085
H	1.494628	3.430519	-0.565531
H	1.983156	2.646514	-2.063950
H	4.965423	0.810542	0.329217
H	3.421353	0.597429	1.143310
H	-1.893193	-0.990691	-1.713066
H	-0.365470	1.891245	-2.451569
H	-0.868020	2.662900	-0.939255
H	-0.280835	3.644565	-2.280223
H	5.098449	-1.079532	1.909734
H	3.742100	-1.885717	1.126189
H	5.273157	-1.683559	0.263696
H	-2.012998	1.804509	2.346639
H	-3.733390	0.619503	-1.395277
H	0.835928	-3.465759	-0.461623

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	1.721865
Cl2	C19	1.724004
Cl3	C20	1.714302
P4	O6	1.597086
P4	O8	1.464707
P4	O7	1.584623
P4	O5	1.623933
O5	C10	1.370325
O6	C11	1.435595
O7	C12	1.434365
C9	C10	1.472685
C9	C13	1.393115
C9	C14	1.391299
C10	C20	1.328773
C11	H21	1.089905
C11	H22	1.092858
C11	C15	1.509609
C12	H23	1.090532
C12	H24	1.092657
C12	C16	1.511060
C13	C17	1.384551
C14	H25	1.081522
C14	C18	1.382868
C15	H28	1.090532
C15	H27	1.089381
C15	H26	1.088564
C16	H31	1.089446
C16	H29	1.090399
C16	H30	1.088394
C17	C19	1.385107
C17	H32	1.080517
C18	H33	1.080491
C18	C19	1.385360
C20	H34	1.081346

Total SCF energy

	Value	Units
Total Energy	-2488.77713391	Eh
Nuclear Repulsion	2331.51702356	Eh
Electronic Energy	-4820.29415747	Eh
One Electron Energy	-8066.26416560	Eh
Two Electron Energy	3245.97000813	Eh
Potential Energy	-4971.54464372	Eh
Kinetic Energy	2482.76750982	Eh
Virial Ratio	2.00242053
Dispersion correction	-0.022052271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.57269	-22.12332	0.44937
y	9.61455	-8.88760	0.72695
z	-7.68139	8.36501	0.68362
μ [Debye]			2.78176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77713391	Eh
Final Single Point Energy	-2488.79918618
Nuclear Repulsion	2331.51702356	Eh
Dispersion correction	-0.022052271	Eh

Report data

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