Cypermethrin_CONF13_gas

Title:	Cypermethrin_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456608
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_CONF13_gas
Cl	-2.421790	-0.056067	2.278853
Cl	-4.727638	-0.566276	0.620728
O	1.880671	-1.325998	-1.243181
O	1.796168	-1.714550	0.955922
O	1.070546	3.701125	-0.407853
N	4.962959	-2.343028	-0.232719
C	-0.509021	-3.669011	0.145888
C	-1.084731	-2.389276	0.667095
C	-0.042210	-2.351271	-0.439811
C	0.386717	-4.467511	1.062973
C	-1.323174	-4.540090	-0.782000
C	-2.459010	-1.960483	0.376900
C	1.282119	-1.780655	-0.123522
C	-3.109225	-0.996028	1.016467
C	3.132716	-0.677640	-1.077135
C	3.028653	0.607537	-0.284804
C	4.142868	-1.610724	-0.564796
C	2.086897	1.537410	-0.711162
C	3.841524	0.881766	0.802360
C	1.950685	2.737881	-0.029398
C	3.712918	2.097587	1.458098
C	2.768664	3.024189	1.056541
C	-0.124813	3.357813	-0.976978
C	-0.966368	2.414365	-0.400097
C	-0.503397	4.035861	-2.125305
C	-2.194275	2.154769	-0.988237
C	-1.738414	3.771851	-2.698452
C	-2.584953	2.828366	-2.137157
H	-0.699014	-2.080315	1.632251
H	-0.400820	-2.134611	-1.439428
H	0.925920	-3.851224	1.776910
H	1.120699	-5.034912	0.488693
H	-0.215825	-5.181571	1.626493
H	-2.022350	-5.157689	-0.215974
H	-0.665598	-5.209113	-1.338053
H	-1.895187	-3.973766	-1.516826
H	-3.000886	-2.459752	-0.416566
H	3.433593	-0.435204	-2.100432
H	1.456364	1.326519	-1.566630
H	4.564121	0.155378	1.148118
H	4.345905	2.315768	2.307473
H	2.656578	3.967089	1.574916
H	-0.676030	1.894827	0.504393
H	0.163407	4.771770	-2.554755
H	-2.857477	1.430786	-0.535230
H	-2.036094	4.306574	-3.590640
H	-3.547918	2.624194	-2.585123

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	1.717473
Cl2	C14	1.720627
O3	C15	1.419703
O3	C13	1.348560
O4	C13	1.197420
O5	C23	1.367717
O5	C20	1.358570
N6	C17	1.148518
C7	C8	1.496937
C7	C11	1.510828
C7	C10	1.510296
C7	C9	1.515716
C8	H29	1.084325
C8	C12	1.468577
C8	C9	1.521031
C9	C13	1.476309
C9	H30	1.083871
C10	H32	1.091087
C10	H31	1.086396
C10	H33	1.091097
C11	H34	1.091174
C11	H35	1.090501
C11	H36	1.089904
C12	C14	1.327403
C12	H37	1.082815
C15	H38	1.093819
C15	C17	1.467496
C15	C16	1.513373
C16	C18	1.390449
C16	C19	1.384878
C18	C20	1.387259
C18	H39	1.083454
C19	H40	1.081358
C19	C21	1.387355
C20	C22	1.389362
C21	H41	1.081533
C21	C22	1.382554
C22	H42	1.081821
C23	C24	1.389640
C23	C25	1.386265
C24	C26	1.386021
C24	H43	1.082736
C25	C27	1.386891
C25	H44	1.081951
C26	H45	1.081297
C26	C28	1.387941
C27	H46	1.081916
C27	C28	1.386306
C28	H47	1.081509

Total SCF energy

	Value	Units
Total Energy	-2050.65877793	Eh
Nuclear Repulsion	2894.60813945	Eh
Electronic Energy	-4945.26691737	Eh
One Electron Energy	-8564.56685524	Eh
Two Electron Energy	3619.29993787	Eh
Potential Energy	-4095.19522190	Eh
Kinetic Energy	2044.53644398	Eh
Virial Ratio	2.00299449
Dispersion correction	-0.027029738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.97102	-11.12641	-1.15539
y	-11.21561	11.18411	-0.03151
z	-10.30012	9.34795	-0.95217
μ [Debye]			3.80636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65877793	Eh
Final Single Point Energy	-2050.68580767
Nuclear Repulsion	2894.60813945	Eh
Dispersion correction	-0.027029738	Eh

Report data

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