Cypermethrin_theta_CONF239_gas

Title:	Cypermethrin_theta_CONF239_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457565
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_CONF239_gas
Cl	3.172254	-4.388930	-2.283733
Cl	5.193495	-3.361715	-0.502183
O	-1.273533	-0.595071	0.247431
O	-1.454616	-2.305257	-1.179306
O	-1.665890	4.385571	1.824880
N	-1.545465	1.000170	-2.731555
C	0.235774	-3.815022	0.979467
C	1.137439	-3.348122	-0.124097
C	0.203090	-2.361195	0.549204
C	-0.888904	-4.756713	0.621381
C	0.809189	-4.081217	2.351300
C	2.586768	-3.191656	0.055863
C	-0.912188	-1.798618	-0.237081
C	3.517013	-3.597119	-0.800297
C	-2.341318	0.062843	-0.420832
C	-2.817321	1.190179	0.456943
C	-1.887166	0.568507	-1.723151
C	-1.980215	2.270260	0.708768
C	-4.084028	1.134319	1.016069
C	-2.429069	3.308440	1.511797
C	-4.516746	2.170916	1.831258
C	-3.700298	3.259101	2.075810
C	-0.729562	4.858312	0.945517
C	0.494147	5.244718	1.470398
C	-0.997858	5.008312	-0.409271
C	1.457081	5.783907	0.630842
C	-0.020780	5.535775	-1.238688
C	1.207869	5.925547	-0.725703
H	0.822864	-3.648866	-1.117074
H	0.653297	-1.663584	1.246401
H	-0.539297	-5.786357	0.710592
H	-1.256791	-4.617905	-0.391421
H	-1.729904	-4.634323	1.306431
H	1.568214	-3.358823	2.648538
H	1.263461	-5.072383	2.388790
H	0.019357	-4.047489	3.102972
H	2.941427	-2.702990	0.954874
H	-3.163075	-0.634504	-0.609783
H	-0.990059	2.304586	0.270712
H	-4.733194	0.291329	0.816892
H	-5.504666	2.135911	2.270029
H	-4.035685	4.076699	2.700020
H	0.682603	5.127181	2.529401
H	-1.956001	4.715630	-0.819045
H	2.410515	6.087810	1.042168
H	-0.227329	5.643984	-2.294941
H	1.964376	6.337861	-1.379183

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	1.716510
Cl2	C14	1.718976
O3	C13	1.346792
O3	C15	1.421123
O4	C13	1.199458
O5	C23	1.368749
O5	C20	1.356715
N6	C17	1.148900
C7	C11	1.510493
C7	C8	1.499616
C7	C9	1.516512
C7	C10	1.509936
C8	C12	1.468816
C8	H29	1.084162
C8	C9	1.516696
C9	H30	1.084173
C9	C13	1.476002
C10	H32	1.086451
C10	H33	1.091583
C10	H31	1.091032
C11	H34	1.089184
C11	H35	1.090953
C11	H36	1.090863
C12	H37	1.082958
C12	C14	1.327692
C15	C17	1.469008
C15	H38	1.094203
C15	C16	1.505973
C16	C19	1.385745
C16	C18	1.389510
C18	C20	1.387135
C18	H39	1.083273
C19	C21	1.387916
C19	H40	1.082460
C20	C22	1.391606
C21	H41	1.081541
C21	C22	1.382223
C22	H42	1.081938
C23	C24	1.386461
C23	C25	1.389220
C24	C26	1.386658
C24	H43	1.082043
C25	H44	1.082412
C25	C27	1.385941
C26	H45	1.081935
C26	C28	1.386500
C27	H46	1.081685
C27	C28	1.387319
C28	H47	1.081361

Total SCF energy

	Value	Units
Total Energy	-2050.66093275	Eh
Nuclear Repulsion	2681.81351880	Eh
Electronic Energy	-4732.47445156	Eh
One Electron Energy	-8139.10776609	Eh
Two Electron Energy	3406.63331453	Eh
Potential Energy	-4095.19004694	Eh
Kinetic Energy	2044.52911419	Eh
Virial Ratio	2.00299913
Dispersion correction	-0.022477463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.55266	21.99301	-0.55965
y	11.08801	-11.16879	-0.08078
z	17.90166	-15.97819	1.92347
μ [Debye]			5.09594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66093275	Eh
Final Single Point Energy	-2050.68341022
Nuclear Repulsion	2681.8135188	Eh
Dispersion correction	-0.022477463	Eh

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