Chlorfenvinphos_CONF404_gas

Title:	Chlorfenvinphos_CONF404_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386105
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_CONF404_gas
Cl	-1.385233	1.588543	1.333831
Cl	-5.082363	-0.139996	-2.114211
Cl	-1.106350	-1.314702	3.115112
P	2.176833	0.167461	-0.207844
O	1.204890	-1.125756	-0.069546
O	3.222798	-0.385403	-1.268212
O	1.282459	1.157287	-1.066893
O	2.712743	0.676652	1.063080
C	-1.175069	-0.784426	0.040929
C	0.094718	-1.045340	0.743124
C	4.368068	-1.133795	-0.834894
C	1.384006	2.578739	-0.889547
C	-1.932573	0.363991	0.253130
C	-1.641589	-1.707682	-0.890532
C	5.538789	-0.232439	-0.515509
C	2.671499	3.142638	-1.447272
C	-3.134869	0.569194	-0.405066
C	-2.835206	-1.523379	-1.562366
C	-3.579976	-0.383418	-1.304098
C	0.227171	-1.277656	2.042764
H	4.119714	-1.761221	0.025368
H	4.604454	-1.801238	-1.663097
H	0.521228	2.984916	-1.415143
H	1.277921	2.826054	0.167664
H	-1.058574	-2.598799	-1.081761
H	6.413424	-0.839205	-0.278674
H	5.792009	0.399442	-1.366576
H	5.325996	0.402829	0.342449
H	2.807114	2.870969	-2.493422
H	2.648392	4.230859	-1.381337
H	3.538249	2.800394	-0.881715
H	-3.712003	1.463429	-0.218847
H	-3.186167	-2.258454	-2.272273
H	1.190523	-1.456799	2.499333

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	1.722505
Cl2	C19	1.724153
Cl3	C20	1.711602
P4	O6	1.588736
P4	O7	1.586703
P4	O8	1.470280
P4	O5	1.623641
O5	C10	1.378180
O6	C11	1.435095
O7	C12	1.436067
C9	C10	1.474284
C9	C13	1.392014
C9	C14	1.391999
C10	C20	1.326868
C11	C15	1.511634
C11	H22	1.089623
C11	H21	1.093341
C12	H24	1.090923
C12	C16	1.512176
C12	H23	1.088860
C13	C17	1.385946
C14	H25	1.081926
C14	C18	1.382046
C15	H28	1.088549
C15	H26	1.090524
C15	H27	1.089821
C16	H29	1.089323
C16	H30	1.090462
C16	H31	1.090065
C17	H32	1.080471
C17	C19	1.383419
C18	H33	1.080498
C18	C19	1.385964
C20	H34	1.081016

Total SCF energy

	Value	Units
Total Energy	-2488.77833513	Eh
Nuclear Repulsion	2282.17385883	Eh
Electronic Energy	-4770.95219396	Eh
One Electron Energy	-7968.05227408	Eh
Two Electron Energy	3197.10008013	Eh
Potential Energy	-4971.54442578	Eh
Kinetic Energy	2482.76609065	Eh
Virial Ratio	2.00242159
Dispersion correction	-0.019355576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.58366	-36.86658	0.71708
y	6.37002	-6.53413	-0.16411
z	-12.07864	11.22920	-0.84944
μ [Debye]			2.85621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77833513	Eh
Final Single Point Energy	-2488.79769071
Nuclear Repulsion	2282.17385883	Eh
Dispersion correction	-0.019355576	Eh

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