Cypermethrin_CONF68_octanol

Title:	Cypermethrin_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456887
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_CONF68_octanol
Cl	-2.354508	-4.907391	-1.779009
Cl	-3.328183	-6.099139	0.659563
O	1.783307	-1.038839	1.213593
O	1.141033	-1.411563	-0.892968
O	0.875427	3.866647	0.610903
N	4.554270	-0.276811	2.822286
C	-1.663692	-1.156355	0.619360
C	-1.421734	-2.540992	0.085733
C	-0.358179	-1.868022	0.924525
C	-1.700055	-0.020413	-0.372941
C	-2.592323	-0.947022	1.790480
C	-2.108849	-3.717170	0.632033
C	0.897586	-1.437576	0.284731
C	-2.533533	-4.757893	-0.073470
C	3.001522	-0.493625	0.732077
C	2.823108	0.864345	0.090064
C	3.860489	-0.383659	1.913514
C	1.910279	1.766979	0.619898
C	3.578285	1.197601	-1.023961
C	1.758574	3.009513	0.023771
C	3.428960	2.452375	-1.597442
C	2.523530	3.365553	-1.081935
C	0.099070	4.692360	-0.157436
C	-0.506834	4.258314	-1.330637
C	-0.112573	5.979268	0.316270
C	-1.318894	5.134537	-2.036181
C	-0.936937	6.840168	-0.393955
C	-1.536235	6.426510	-1.575558
H	-1.202008	-2.578998	-0.975018
H	-0.250668	-2.202837	1.950503
H	-2.725803	0.134923	-0.711901
H	-1.090945	-0.197719	-1.257047
H	-1.363438	0.909724	0.089648
H	-3.631764	-0.934623	1.457272
H	-2.386541	0.013652	2.265643
H	-2.496511	-1.713754	2.558197
H	-2.282042	-3.753012	1.701219
H	3.492070	-1.178313	0.031693
H	1.311752	1.519933	1.488863
H	4.277905	0.484993	-1.442372
H	4.021372	2.723173	-2.461310
H	2.419921	4.341717	-1.538486
H	-0.355355	3.249520	-1.695164
H	0.360721	6.300253	1.235898
H	-1.788114	4.798401	-2.951913
H	-1.101968	7.843331	-0.022331
H	-2.171435	7.103552	-2.131355

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	1.721413
Cl2	C14	1.722715
O3	C13	1.343978
O3	C15	1.418860
O4	C13	1.202879
O5	C23	1.369261
O5	C20	1.363580
N6	C17	1.148310
C7	C9	1.517880
C7	C8	1.503503
C7	C11	1.509204
C7	C10	1.508757
C8	C9	1.512485
C8	C12	1.467639
C8	H29	1.083936
C9	C13	1.473623
C9	H30	1.084569
C10	H32	1.088162
C10	H31	1.091413
C10	H33	1.091996
C11	H36	1.089242
C11	H34	1.091613
C11	H35	1.091339
C12	H37	1.083715
C12	C14	1.327100
C15	C17	1.464824
C15	H38	1.095433
C15	C16	1.512645
C16	C19	1.386508
C16	C18	1.388787
C18	H39	1.083682
C18	C20	1.386460
C19	H40	1.082749
C19	C21	1.387673
C20	C22	1.390866
C21	C22	1.385440
C21	H41	1.081920
C22	H42	1.082622
C23	C25	1.387560
C23	C24	1.389934
C24	C26	1.387444
C24	H43	1.083278
C25	H44	1.082938
C25	C27	1.387496
C26	C28	1.388742
C26	H45	1.082460
C27	H46	1.082440
C27	C28	1.387969
C28	H47	1.082024

Solvation input


CPCM Dielectric	-0.03204043Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68632178	Eh
Nuclear Repulsion	2727.66721724	Eh
Electronic Energy	-4778.35353903	Eh
One Electron Energy	-8230.49743309	Eh
Two Electron Energy	3452.14389407	Eh
Potential Energy	-4095.15389625	Eh
Kinetic Energy	2044.46757447	Eh
Virial Ratio	2.00304174
Dispersion correction	-0.024596549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.12976	-2.28937	-1.15962
y	39.99781	-38.75093	1.24688
z	-0.47072	-0.35435	-0.82507
μ [Debye]			4.80941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68632178	Eh
Final Single Point Energy	-2050.71091833
CPCM Dielectric	-0.03204043	Eh
Nuclear Repulsion	2727.66721724	Eh
Dispersion correction	-0.024596549	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License