Chlorfenvinphos_CONF271_gas

Title:	Chlorfenvinphos_CONF271_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386131
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_CONF271_gas
Cl	-1.517400	1.845922	1.892000
Cl	-4.646294	0.227441	-2.133174
Cl	-0.601958	-2.833866	2.250057
P	2.364335	0.596556	0.074389
O	1.160836	0.510845	1.146071
O	3.205726	-0.696509	0.471797
O	1.715994	0.170559	-1.323458
O	3.042933	1.895756	0.105432
C	-0.969578	-0.343818	0.405615
C	0.255419	-0.519772	1.204968
C	4.612593	-0.769766	0.210450
C	1.427137	1.158751	-2.325968
C	-1.835686	0.723332	0.627398
C	-1.275335	-1.234058	-0.618583
C	4.938933	-0.858972	-1.264173
C	0.167498	1.942164	-2.037367
C	-2.971104	0.904479	-0.145850
C	-2.402011	-1.073920	-1.404204
C	-3.241442	0.001996	-1.160397
C	0.508941	-1.550750	2.001954
H	5.113989	0.086909	0.665362
H	4.945917	-1.667297	0.730192
H	2.280244	1.831357	-2.432803
H	1.325246	0.596140	-3.253352
H	-0.606471	-2.062218	-0.808216
H	4.705158	0.067217	-1.789128
H	6.007055	-1.040552	-1.386261
H	4.400864	-1.676190	-1.742821
H	0.244350	2.505724	-1.107296
H	0.000760	2.659883	-2.841417
H	-0.706143	1.294964	-1.983579
H	-3.633696	1.736643	0.043925
H	-2.622657	-1.771615	-2.199404
H	1.430793	-1.629780	2.560410

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	1.720678
Cl2	C19	1.723580
Cl3	C20	1.715237
P4	O7	1.598686
P4	O8	1.466076
P4	O5	1.613772
P4	O6	1.593075
O5	C10	1.373106
O6	C11	1.432810
O7	C12	1.437007
C9	C14	1.391041
C9	C10	1.473276
C9	C13	1.392171
C10	C20	1.327545
C11	H21	1.091895
C11	H22	1.089403
C11	C15	1.512934
C12	H23	1.091606
C12	H24	1.089474
C12	C16	1.511197
C13	C17	1.385605
C14	C18	1.382839
C14	H25	1.081290
C15	H27	1.090303
C15	H26	1.089979
C15	H28	1.089251
C16	H29	1.090201
C16	H30	1.090605
C16	H31	1.088581
C17	H32	1.080527
C17	C19	1.384509
C18	C19	1.386247
C18	H33	1.080651
C20	H34	1.080708

Total SCF energy

	Value	Units
Total Energy	-2488.77644698	Eh
Nuclear Repulsion	2305.74330853	Eh
Electronic Energy	-4794.51975551	Eh
One Electron Energy	-8014.71865365	Eh
Two Electron Energy	3220.19889814	Eh
Potential Energy	-4971.54099685	Eh
Kinetic Energy	2482.76454987	Eh
Virial Ratio	2.00242145
Dispersion correction	-0.021505334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.73466	-28.25101	0.48365
y	1.31827	-2.19791	-0.87964
z	-17.57335	16.56520	-1.00815
μ [Debye]			3.61618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77644698	Eh
Final Single Point Energy	-2488.79795232
Nuclear Repulsion	2305.74330853	Eh
Dispersion correction	-0.021505334	Eh

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