Chlorfenvinphos_CONF458_gas

Title:	Chlorfenvinphos_CONF458_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386091
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_CONF458_gas
Cl	-1.444474	-1.005459	2.766160
Cl	-4.839922	2.018647	-0.040368
Cl	-0.597733	-3.180906	0.173999
P	2.517345	0.479936	-0.687652
O	1.524410	0.121693	0.535628
O	3.357563	1.666760	-0.055467
O	3.532011	-0.741872	-0.638896
O	1.870647	0.752647	-1.982357
C	-0.861919	-0.077787	0.285976
C	0.457265	-0.736232	0.374055
C	2.971894	3.034503	-0.256345
C	4.280603	-1.119792	-1.805931
C	-1.793542	-0.138908	1.319675
C	-1.191142	0.661794	-0.848416
C	1.714633	3.411387	0.495596
C	3.529320	-2.130295	-2.641654
C	-3.019654	0.501833	1.226211
C	-2.408217	1.308080	-0.960965
C	-3.316125	1.220672	0.081932
C	0.671926	-2.045368	0.343259
H	3.821218	3.615005	0.101293
H	2.858135	3.229643	-1.324741
H	4.536391	-0.241651	-2.403358
H	5.211768	-1.538703	-1.425908
H	-0.479121	0.724773	-1.660380
H	1.792329	3.159002	1.552190
H	1.559773	4.487692	0.415779
H	0.828932	2.923295	0.089489
H	3.267767	-3.012551	-2.057588
H	2.617438	-1.701198	-3.053508
H	4.154928	-2.456291	-3.473296
H	-3.728462	0.441987	2.039454
H	-2.649062	1.870473	-1.851752
H	1.661093	-2.471921	0.433338

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	1.721940
Cl2	C19	1.724436
Cl3	C20	1.711762
P4	O6	1.585615
P4	O8	1.472702
P4	O7	1.588943
P4	O5	1.615757
O5	C10	1.378746
O6	C11	1.435205
O7	C12	1.437075
C9	C10	1.477009
C9	C13	1.392907
C9	C14	1.393633
C10	C20	1.326976
C11	H22	1.092012
C11	H21	1.089146
C11	C15	1.512667
C12	H24	1.089483
C12	H23	1.092464
C12	C16	1.511283
C13	C17	1.386591
C14	H25	1.081770
C14	C18	1.382615
C15	H26	1.089094
C15	H28	1.089781
C15	H27	1.090314
C16	H29	1.089917
C16	H31	1.090544
C16	H30	1.088704
C17	C19	1.383474
C17	H32	1.080442
C18	H33	1.080645
C18	C19	1.385486
C20	H34	1.080978

Total SCF energy

	Value	Units
Total Energy	-2488.78012130	Eh
Nuclear Repulsion	2263.67551399	Eh
Electronic Energy	-4752.45563530	Eh
One Electron Energy	-7930.86272243	Eh
Two Electron Energy	3178.40708713	Eh
Potential Energy	-4971.53906682	Eh
Kinetic Energy	2482.75894552	Eh
Virial Ratio	2.00242520
Dispersion correction	-0.019246627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.17721	-29.05499	1.12222
y	10.45810	-10.02411	0.43399
z	-15.28319	14.93601	-0.34717
μ [Debye]			3.18309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.7801213	Eh
Final Single Point Energy	-2488.79936793
Nuclear Repulsion	2263.67551399	Eh
Dispersion correction	-0.019246627	Eh

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