Chlorfenvinphos_CONF261_gas

Title:	Chlorfenvinphos_CONF261_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386136
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_CONF261_gas
Cl	-0.187353	0.154773	2.765406
Cl	-4.536044	2.279953	0.470785
Cl	-1.442439	-3.587389	0.513237
P	1.697253	0.139903	-1.129392
O	1.378863	-0.884160	0.106262
O	1.406510	1.586942	-0.570227
O	3.287473	0.073985	-1.126705
O	0.976750	-0.198468	-2.360163
C	-1.019607	-0.524032	0.287468
C	0.130493	-1.444515	0.213498
C	2.024344	2.148558	0.596836
C	3.969664	-1.033492	-1.733939
C	-1.250873	0.262939	1.410300
C	-1.897535	-0.414561	-0.784970
C	3.083938	3.151302	0.205227
C	4.249764	-0.773010	-3.195759
C	-2.328352	1.129373	1.479001
C	-2.981199	0.443174	-0.741132
C	-3.187632	1.207987	0.395305
C	0.043822	-2.766695	0.271093
H	1.221001	2.627577	1.156169
H	2.439605	1.367243	1.236752
H	4.895416	-1.149733	-1.170754
H	3.396955	-1.956370	-1.607971
H	-1.713420	-1.004365	-1.671689
H	3.906597	2.676066	-0.326472
H	2.669725	3.935295	-0.427578
H	3.489155	3.622931	1.100952
H	4.827557	-1.599688	-3.610418
H	3.326097	-0.685439	-3.765089
H	4.829224	0.139957	-3.329104
H	-2.498037	1.725393	2.364013
H	-3.653906	0.520618	-1.582981
H	0.914185	-3.403534	0.191752

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	1.726003
Cl2	C19	1.724246
Cl3	C20	1.714976
P4	O5	1.636129
P4	O7	1.591588
P4	O6	1.578328
P4	O8	1.465748
O5	C10	1.372561
O6	C11	1.434980
O7	C12	1.435487
C9	C10	1.474954
C9	C14	1.390275
C9	C13	1.390525
C10	C20	1.326269
C11	C15	1.510494
C11	H22	1.091965
C11	H21	1.089804
C12	H24	1.093420
C12	C16	1.511034
C12	H23	1.089819
C13	C17	1.384337
C14	H25	1.080758
C14	C18	1.382736
C15	H28	1.090394
C15	H27	1.089339
C15	H26	1.088724
C16	H31	1.089524
C16	H29	1.090497
C16	H30	1.088561
C17	H32	1.080407
C17	C19	1.385258
C18	C19	1.385295
C18	H33	1.080390
C20	H34	1.081384

Total SCF energy

	Value	Units
Total Energy	-2488.77882135	Eh
Nuclear Repulsion	2292.60528770	Eh
Electronic Energy	-4781.38410905	Eh
One Electron Energy	-7988.70041845	Eh
Two Electron Energy	3207.31630940	Eh
Potential Energy	-4971.54374236	Eh
Kinetic Energy	2482.76492102	Eh
Virial Ratio	2.00242226
Dispersion correction	-0.020194941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.52277	-32.18906	1.33371
y	7.91150	-7.79360	0.11790
z	-14.90936	15.21664	0.30728
μ [Debye]			3.49172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77882135	Eh
Final Single Point Energy	-2488.79901629
Nuclear Repulsion	2292.6052877	Eh
Dispersion correction	-0.020194941	Eh

Report data

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