Cypermethrin_theta_CONF136_gas

Title:	Cypermethrin_theta_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457520
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_theta_CONF136_gas
Cl	4.022862	-4.277572	0.390264
Cl	2.596033	-6.721416	-0.167895
O	-1.350486	-0.932692	0.247410
O	0.762345	-0.192742	0.223046
O	-1.338612	4.775246	-0.658441
N	-3.612200	-0.657364	2.652665
C	1.078468	-2.176146	-2.171955
C	1.537858	-2.859316	-0.918607
C	0.173460	-2.193741	-0.956279
C	1.796092	-0.915630	-2.589676
C	0.617696	-3.005887	-3.347537
C	1.608504	-4.321711	-0.801130
C	-0.057056	-0.999977	-0.118233
C	2.612115	-5.005323	-0.264285
C	-1.737312	0.184188	1.039214
C	-2.219944	1.322204	0.174980
C	-2.793722	-0.298983	1.930909
C	-1.535426	2.527283	0.192614
C	-3.326507	1.148672	-0.648004
C	-1.977221	3.577646	-0.605254
C	-3.743022	2.194616	-1.452864
C	-3.079572	3.411565	-1.430986
C	-0.731053	5.276655	0.459924
C	0.555246	5.774595	0.323714
C	-1.391563	5.343817	1.680285
C	1.182833	6.351341	1.417648
C	-0.748697	5.913819	2.767668
C	0.537724	6.419482	2.643019
H	2.285620	-2.310997	-0.356871
H	-0.682259	-2.855251	-1.029626
H	2.193770	-0.351706	-1.750233
H	1.128971	-0.258242	-3.150228
H	2.630256	-1.175878	-3.243553
H	1.474917	-3.378218	-3.910714
H	0.013689	-2.398215	-4.022649
H	0.013231	-3.865250	-3.059198
H	0.776834	-4.905078	-1.176555
H	-0.903387	0.519130	1.663305
H	-0.658418	2.643912	0.817258
H	-3.863439	0.208824	-0.656137
H	-4.604257	2.070102	-2.095257
H	-3.409405	4.235320	-2.050098
H	1.052597	5.714811	-0.635314
H	-2.399984	4.962506	1.780454
H	2.185387	6.743517	1.309613
H	-1.263047	5.967984	3.718017
H	1.031585	6.866015	3.495240

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	1.717051
Cl2	C14	1.718873
O3	C15	1.422677
O3	C13	1.345802
O4	C13	1.199799
O5	C23	1.367947
O5	C20	1.358270
N6	C17	1.148597
C7	C10	1.509429
C7	C8	1.499547
C7	C11	1.510885
C7	C9	1.515657
C8	H29	1.084135
C8	C12	1.468806
C8	C9	1.518549
C9	C13	1.476662
C9	H30	1.084080
C10	H31	1.086657
C10	H33	1.091382
C10	H32	1.091526
C11	H36	1.089505
C11	H34	1.091158
C11	H35	1.090810
C12	C14	1.327691
C12	H37	1.083022
C15	C16	1.508282
C15	H38	1.094124
C15	C17	1.464437
C16	C19	1.389927
C16	C18	1.386034
C18	C20	1.391057
C18	H39	1.083017
C19	C21	1.383938
C19	H40	1.082440
C20	C22	1.387297
C21	C22	1.386221
C21	H41	1.081618
C22	H42	1.081971
C23	C25	1.389268
C23	C24	1.386024
C24	C26	1.386792
C24	H43	1.081974
C25	H44	1.082749
C25	C27	1.385850
C26	H45	1.081937
C26	C28	1.386486
C27	H46	1.081967
C27	C28	1.387844
C28	H47	1.081467

Total SCF energy

	Value	Units
Total Energy	-2050.66154338	Eh
Nuclear Repulsion	2675.91810867	Eh
Electronic Energy	-4726.57965206	Eh
One Electron Energy	-8127.06886251	Eh
Two Electron Energy	3400.48921045	Eh
Potential Energy	-4095.19047117	Eh
Kinetic Energy	2044.52892778	Eh
Virial Ratio	2.00299952
Dispersion correction	-0.022736347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.12365	12.39261	0.26896
y	31.73645	-31.02975	0.70670
z	-13.58536	12.24658	-1.33878
μ [Debye]			3.90817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66154338	Eh
Final Single Point Energy	-2050.68427973
Nuclear Repulsion	2675.91810867	Eh
Dispersion correction	-0.022736347	Eh

Report data

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