Cypermethrin_zeta_CONF12_gas

Title:	Cypermethrin_zeta_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457895
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_zeta_CONF12_gas
Cl	-2.415043	-0.034960	-0.873432
Cl	-4.274430	0.348114	1.294731
O	1.740135	1.741510	-0.316028
O	2.498835	2.225287	1.731005
O	0.611472	-3.100682	0.856307
N	3.042569	0.736217	-3.176856
C	-0.447792	3.856116	0.386034
C	-0.926183	2.437873	0.309083
C	0.259133	2.785200	1.191035
C	0.194356	4.448902	-0.845172
C	-1.223418	4.872553	1.189482
C	-2.161916	1.947658	0.930372
C	1.611563	2.247662	0.927923
C	-2.850768	0.896322	0.501289
C	2.920184	1.006008	-0.580235
C	2.903893	-0.356702	0.076043
C	2.975822	0.865747	-2.037772
C	1.724008	-1.089314	0.119672
C	4.075051	-0.866379	0.612322
C	1.730878	-2.347730	0.706643
C	4.069125	-2.126398	1.190506
C	2.904531	-2.870925	1.236939
C	-0.371437	-3.136812	-0.091024
C	-0.110190	-3.074721	-1.453755
C	-1.668206	-3.314847	0.370803
C	-1.163551	-3.185631	-2.349713
C	-2.706735	-3.439626	-0.536313
C	-2.462094	-3.371638	-1.899897
H	-0.663960	1.937911	-0.614606
H	0.071113	2.835212	2.257665
H	-0.567817	4.925532	-1.463374
H	0.699693	3.711305	-1.464000
H	0.921802	5.214479	-0.569918
H	-0.581699	5.712818	1.457635
H	-1.626340	4.468139	2.117421
H	-2.058961	5.263139	0.606643
H	-2.534279	2.447609	1.815713
H	3.807933	1.558792	-0.254920
H	0.804798	-0.685072	-0.287655
H	4.985557	-0.281644	0.589584
H	4.978800	-2.530543	1.613411
H	2.889535	-3.852676	1.691101
H	0.900214	-2.949794	-1.821207
H	-1.853016	-3.358027	1.435986
H	-0.958424	-3.136562	-3.410940
H	-3.716047	-3.576055	-0.171775
H	-3.276071	-3.461203	-2.606184

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	1.716683
Cl2	C14	1.719563
O3	C13	1.349124
O3	C15	1.415374
O4	C13	1.196952
O5	C20	1.357353
O5	C23	1.365596
N6	C17	1.148366
C7	C8	1.498730
C7	C11	1.510056
C7	C9	1.514804
C7	C10	1.509840
C8	H29	1.082555
C8	C12	1.467429
C8	C9	1.517712
C9	H30	1.084229
C9	C13	1.478933
C10	H33	1.091353
C10	H32	1.087365
C10	H31	1.090989
C11	H36	1.091050
C11	H35	1.089480
C11	H34	1.090759
C12	H37	1.082790
C12	C14	1.328133
C15	C17	1.465327
C15	H38	1.095216
C15	C16	1.512595
C16	C18	1.389515
C16	C19	1.385271
C18	C20	1.388594
C18	H39	1.083639
C19	H40	1.082337
C19	C21	1.386355
C20	C22	1.390111
C21	C22	1.383024
C21	H41	1.081522
C22	H42	1.081815
C23	C25	1.388017
C23	C24	1.388935
C24	C26	1.387304
C24	H43	1.082379
C25	H44	1.081958
C25	C27	1.384547
C26	H45	1.081983
C26	C28	1.386776
C27	H46	1.081763
C27	C28	1.387023
C28	H47	1.081398

Total SCF energy

	Value	Units
Total Energy	-2050.65674390	Eh
Nuclear Repulsion	2937.70546660	Eh
Electronic Energy	-4988.36221050	Eh
One Electron Energy	-8650.87185338	Eh
Two Electron Energy	3662.50964288	Eh
Potential Energy	-4095.20307071	Eh
Kinetic Energy	2044.54632681	Eh
Virial Ratio	2.00298864
Dispersion correction	-0.028181799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.27242	-11.66485	-0.39244
y	12.82116	-12.21873	0.60243
z	0.05321	0.70602	0.75923
μ [Debye]			2.65780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6567439	Eh
Final Single Point Energy	-2050.6849257
Nuclear Repulsion	2937.7054666	Eh
Dispersion correction	-0.028181799	Eh

Report data

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