Cypermethrin_CONF370_gas

Title:	Cypermethrin_CONF370_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456693
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF370_gas
Cl	-0.739779	-4.414601	-1.300983
Cl	-1.996169	-6.635798	0.050306
O	1.106253	-0.975802	0.074476
O	-0.928159	-0.213557	-0.470098
O	0.581733	4.627646	0.676315
N	3.922783	-0.949525	-1.659054
C	-1.798236	-1.846359	2.063845
C	-2.080618	-2.636390	0.831232
C	-0.698449	-2.061010	1.034671
C	-2.453860	-0.497401	2.230401
C	-1.600398	-2.581348	3.368335
C	-2.272904	-4.102858	0.870141
C	-0.237302	-0.985155	0.137962
C	-1.740694	-4.939434	-0.010957
C	1.706271	0.052650	-0.705620
C	1.963684	1.281922	0.131026
C	2.948126	-0.517875	-1.231625
C	1.154873	2.396488	-0.037008
C	2.964522	1.275289	1.095244
C	1.364194	3.519379	0.755964
C	3.155907	2.396378	1.884417
C	2.365727	3.521989	1.716042
C	0.085854	5.031661	-0.532333
C	0.896257	5.140470	-1.655482
C	-1.251805	5.390720	-0.588659
C	0.352401	5.610492	-2.840503
C	-1.780347	5.868243	-1.778286
C	-0.984465	5.976218	-2.908564
H	-2.668512	-2.120369	0.075823
H	0.075771	-2.758496	1.332030
H	-2.649568	0.000505	1.284456
H	-1.833082	0.164384	2.836352
H	-3.407611	-0.618449	2.746875
H	-2.560037	-2.769000	3.854011
H	-0.996211	-1.985063	4.053201
H	-1.100166	-3.541218	3.237763
H	-2.904169	-4.524023	1.643822
H	1.070186	0.307995	-1.558443
H	0.358431	2.382587	-0.770518
H	3.598906	0.407460	1.222873
H	3.937860	2.401799	2.631699
H	2.517330	4.403925	2.324202
H	1.943249	4.869335	-1.605206
H	-1.866807	5.299826	0.296882
H	0.983496	5.697343	-3.715052
H	-2.824055	6.150125	-1.820274
H	-1.401475	6.345308	-3.835609

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	C14	1.715065
Cl2	C14	1.716587
O3	C13	1.345087
O3	C15	1.423476
O4	C13	1.200993
O5	C20	1.358987
O5	C23	1.367463
N6	C17	1.148466
C7	C9	1.521449
C7	C10	1.509063
C7	C11	1.510312
C7	C8	1.491048
C8	C9	1.510907
C8	C12	1.479532
C8	H29	1.087446
C9	C13	1.474519
C9	H30	1.083663
C10	H32	1.091101
C10	H31	1.086749
C10	H33	1.091347
C11	H35	1.090706
C11	H36	1.090244
C11	H34	1.091788
C12	H37	1.083724
C12	C14	1.326439
C15	C17	1.464371
C15	H38	1.094126
C15	C16	1.509088
C16	C19	1.389762
C16	C18	1.387324
C18	C20	1.390505
C18	H39	1.082843
C19	C21	1.384291
C19	H40	1.082525
C20	C22	1.387381
C21	C22	1.385545
C21	H41	1.081624
C22	H42	1.081967
C23	C24	1.389265
C23	C25	1.386156
C24	H43	1.082698
C24	C26	1.385992
C25	C27	1.386578
C25	H44	1.081976
C26	H45	1.081970
C26	C28	1.387659
C27	H46	1.081918
C27	C28	1.386584
C28	H47	1.081451

Total SCF energy

	Value	Units
Total Energy	-2050.66014938	Eh
Nuclear Repulsion	2743.40979308	Eh
Electronic Energy	-4794.06994247	Eh
One Electron Energy	-8262.29635216	Eh
Two Electron Energy	3468.22640969	Eh
Potential Energy	-4095.19869254	Eh
Kinetic Energy	2044.53854315	Eh
Virial Ratio	2.00299413
Dispersion correction	-0.024080647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.87379	3.71570	-1.15809
y	33.81940	-33.05798	0.76142
z	15.12828	-13.95399	1.17429
μ [Debye]			4.61733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66014938	Eh
Final Single Point Energy	-2050.68423003
Nuclear Repulsion	2743.40979308	Eh
Dispersion correction	-0.024080647	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License