Cypermethrin_beta_CONF96_gas

Title:	Cypermethrin_beta_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457154
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_beta_CONF96_gas
Cl	-4.667810	-0.867167	-1.047715
Cl	-4.515584	-2.625566	-3.329477
O	1.599335	-1.715832	0.229255
O	-0.014862	-0.627453	1.332710
O	1.993997	4.110732	0.316764
N	4.886252	-1.912908	0.507068
C	-1.567815	-3.318758	0.869648
C	-2.024806	-2.289963	-0.122179
C	-0.544696	-2.571581	0.035404
C	-1.747203	-3.012226	2.336247
C	-1.735756	-4.785884	0.552116
C	-2.690946	-2.661992	-1.377963
C	0.324400	-1.525114	0.612339
C	-3.808701	-2.121065	-1.846537
C	2.548682	-0.759959	0.688595
C	2.510555	0.510778	-0.125354
C	3.852047	-1.418980	0.577883
C	2.250386	1.713903	0.512175
C	2.725254	0.464755	-1.496247
C	2.205321	2.887424	-0.231564
C	2.678377	1.641155	-2.226055
C	2.417591	2.850124	-1.603776
C	1.362223	4.230500	1.524802
C	1.987907	4.980935	2.507682
C	0.111462	3.669359	1.748100
C	1.351088	5.177477	3.724236
C	-0.508133	3.863383	2.972221
C	0.106206	4.616123	3.963327
H	-2.350509	-1.354799	0.318999
H	-0.074887	-3.157732	-0.746372
H	-0.993936	-3.528277	2.934486
H	-2.726265	-3.366654	2.662508
H	-1.687316	-1.950777	2.561830
H	-2.757422	-5.106364	0.761718
H	-1.064917	-5.384544	1.169565
H	-1.520665	-5.029316	-0.487556
H	-2.245225	-3.443191	-1.981220
H	2.378762	-0.527822	1.744924
H	2.076385	1.730126	1.580327
H	2.934586	-0.475182	-1.990504
H	2.845400	1.619128	-3.294447
H	2.380761	3.769952	-2.172228
H	2.961188	5.411765	2.312753
H	-0.373355	3.084429	0.976966
H	1.837117	5.767612	4.489745
H	-1.480640	3.423710	3.148781
H	-0.384949	4.766396	4.915050

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	1.717104
Cl2	C14	1.718521
O3	C15	1.423357
O3	C13	1.344837
O4	C13	1.199928
O5	C20	1.357131
O5	C23	1.368517
N6	C17	1.148286
C7	C10	1.508991
C7	C11	1.510460
C7	C8	1.500327
C7	C9	1.516908
C8	H29	1.084090
C8	C9	1.514882
C8	C12	1.469402
C9	H30	1.084190
C9	C13	1.477591
C10	H32	1.091159
C10	H31	1.091609
C10	H33	1.086806
C11	H34	1.091074
C11	H36	1.089239
C11	H35	1.090716
C12	H37	1.082986
C12	C14	1.327230
C15	C17	1.464693
C15	H38	1.094802
C15	C16	1.509549
C16	C18	1.386233
C16	C19	1.388366
C18	H39	1.082353
C18	C20	1.390083
C19	H40	1.082401
C19	C21	1.385184
C20	C22	1.389034
C21	H41	1.081593
C21	C22	1.384502
C22	H42	1.081932
C23	C25	1.388936
C23	C24	1.385888
C24	H43	1.082076
C24	C26	1.387145
C25	H44	1.082515
C25	C27	1.385646
C26	C28	1.386367
C26	H45	1.081891
C27	C28	1.387920
C27	H46	1.081784
C28	H47	1.081477

Total SCF energy

	Value	Units
Total Energy	-2050.66153046	Eh
Nuclear Repulsion	2732.52912199	Eh
Electronic Energy	-4783.19065245	Eh
One Electron Energy	-8240.32567208	Eh
Two Electron Energy	3457.13501963	Eh
Potential Energy	-4095.19401592	Eh
Kinetic Energy	2044.53248546	Eh
Virial Ratio	2.00299777
Dispersion correction	-0.023267620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.30477	-15.25188	-0.94710
y	0.46541	-0.56144	-0.09603
z	21.29508	-20.93841	0.35666
μ [Debye]			2.58394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66153046	Eh
Final Single Point Energy	-2050.68479808
Nuclear Repulsion	2732.52912199	Eh
Dispersion correction	-0.023267620	Eh

Report data

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