Cypermethrin_CONF62_gas

Title:	Cypermethrin_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456727
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_CONF62_gas
Cl	-3.134152	-4.133248	-1.813450
Cl	-3.808832	-5.580374	0.591073
O	1.895883	-1.010411	1.217437
O	1.270496	-1.411381	-0.892302
O	1.327547	3.987634	0.685355
N	4.769012	-0.448381	2.774776
C	-1.544630	-0.963299	0.542804
C	-1.357953	-2.372198	0.053867
C	-0.286369	-1.735549	0.900611
C	-1.496540	0.153219	-0.470072
C	-2.509098	-0.696149	1.673660
C	-2.143032	-3.490282	0.600147
C	1.008216	-1.390968	0.277030
C	-2.922230	-4.290340	-0.116789
C	3.140830	-0.532477	0.734000
C	3.025997	0.834850	0.099319
C	4.033353	-0.490859	1.894258
C	2.217968	1.804119	0.680679
C	3.723067	1.114156	-1.064094
C	2.110812	3.047902	0.082983
C	3.623495	2.371243	-1.642763
C	2.816769	3.342498	-1.077424
C	0.259371	4.501462	0.010043
C	-0.358502	3.847667	-1.049439
C	-0.226242	5.722792	0.460356
C	-1.463651	4.430302	-1.654123
C	-1.332290	6.287579	-0.151216
C	-1.956368	5.647850	-1.213373
H	-1.108563	-2.454013	-0.998322
H	-0.216157	-2.042211	1.938978
H	-0.835566	-0.058295	-1.308299
H	-1.168393	1.084845	-0.003706
H	-2.496790	0.323556	-0.872440
H	-3.531499	-0.645146	1.296158
H	-2.282357	0.258342	2.150311
H	-2.483011	-1.462369	2.447507
H	-2.094753	-3.686471	1.664308
H	3.567626	-1.233222	0.008151
H	1.666225	1.605265	1.591216
H	4.337985	0.352546	-1.525990
H	4.172194	2.592035	-2.548190
H	2.730652	4.321391	-1.531180
H	0.009602	2.895075	-1.407583
H	0.264866	6.218440	1.287410
H	-1.941719	3.918118	-2.478795
H	-1.705900	7.238908	0.203961
H	-2.817723	6.094179	-1.691123

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	1.717046
Cl2	C14	1.717940
O3	C13	1.348014
O3	C15	1.418459
O4	C13	1.198559
O5	C23	1.364209
O5	C20	1.363617
N6	C17	1.148177
C7	C9	1.519084
C7	C8	1.502965
C7	C11	1.510100
C7	C10	1.508258
C8	C9	1.506848
C8	H29	1.084431
C8	C12	1.471354
C9	C13	1.477680
C9	H30	1.084978
C10	H31	1.088232
C10	H33	1.091519
C10	H32	1.092293
C11	H36	1.089318
C11	H34	1.091060
C11	H35	1.090716
C12	H37	1.083171
C12	C14	1.327117
C15	C17	1.464421
C15	H38	1.095470
C15	C16	1.511817
C16	C19	1.384720
C16	C18	1.389379
C18	H39	1.083070
C18	C20	1.384095
C19	H40	1.082369
C19	C21	1.387458
C20	C22	1.389858
C21	C22	1.383384
C21	H41	1.081489
C22	H42	1.082378
C23	C25	1.389334
C23	C24	1.389862
C24	C26	1.387970
C24	H43	1.082220
C25	H44	1.082069
C25	C27	1.384322
C26	H45	1.082112
C26	C28	1.385444
C27	H46	1.082018
C27	C28	1.388130
C28	H47	1.081382

Total SCF energy

	Value	Units
Total Energy	-2050.65969935	Eh
Nuclear Repulsion	2756.39222824	Eh
Electronic Energy	-4807.05192760	Eh
One Electron Energy	-8287.69870141	Eh
Two Electron Energy	3480.64677382	Eh
Potential Energy	-4095.19438888	Eh
Kinetic Energy	2044.53468952	Eh
Virial Ratio	2.00299580
Dispersion correction	-0.025515638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.31900	-5.25193	-0.93293
y	35.86743	-35.05102	0.81641
z	-0.16997	-0.61044	-0.78041
μ [Debye]			3.72347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65969935	Eh
Final Single Point Energy	-2050.68521499
Nuclear Repulsion	2756.39222824	Eh
Dispersion correction	-0.025515638	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License