Cypermethrin_CONF265_octanol

Title:	Cypermethrin_CONF265_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456816
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_CONF265_octanol
Cl	-0.405513	-5.065574	0.363820
Cl	-3.102723	-5.967232	0.868895
O	1.458764	-1.020002	1.115390
O	1.050201	-1.419365	-1.042734
O	0.551451	3.841978	0.355324
N	4.069145	-0.244034	2.980430
C	-1.891600	-0.956548	0.129451
C	-1.676683	-2.348247	-0.365955
C	-0.674563	-1.755584	0.587864
C	-1.735556	0.196441	-0.830338
C	-2.931993	-0.711948	1.194144
C	-2.538936	-3.468431	0.073165
C	0.668125	-1.406688	0.098198
C	-2.077644	-4.667440	0.397889
C	2.721534	-0.484261	0.755830
C	2.606633	0.873305	0.095988
C	3.461769	-0.363878	2.013652
C	1.617271	1.758036	0.505371
C	3.495027	1.227353	-0.907610
C	1.521117	2.998301	-0.104141
C	3.399815	2.482807	-1.491982
C	2.417480	3.375947	-1.097177
C	-0.221525	4.544493	-0.528737
C	-0.635098	4.015269	-1.745966
C	-0.632552	5.808904	-0.130047
C	-1.458240	4.773216	-2.567035
C	-1.464166	6.549219	-0.957080
C	-1.876559	6.039071	-2.180625
H	-1.331452	-2.427507	-1.394243
H	-0.710218	-2.082859	1.621147
H	-1.014737	0.005145	-1.623103
H	-1.429139	1.101603	-0.302570
H	-2.694093	0.406802	-1.308705
H	-3.913639	-0.554227	0.742653
H	-2.686850	0.182721	1.769004
H	-3.016748	-1.541401	1.897115
H	-3.611672	-3.313488	0.104336
H	3.277460	-1.171580	0.109328
H	0.915631	1.497936	1.288864
H	4.256719	0.530381	-1.233489
H	4.096702	2.768220	-2.268785
H	2.351935	4.352544	-1.560165
H	-0.328613	3.024580	-2.058634
H	-0.305268	6.206268	0.822762
H	-1.778169	4.361907	-3.515881
H	-1.783622	7.534514	-0.642785
H	-2.519579	6.621690	-2.827035

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	1.719213
Cl2	C14	1.721073
O3	C15	1.418058
O3	C13	1.345108
O4	C13	1.203274
O5	C23	1.368424
O5	C20	1.364973
N6	C17	1.148010
C7	C8	1.492797
C7	C11	1.508581
C7	C9	1.526362
C7	C10	1.508287
C8	H29	1.087586
C8	C12	1.480243
C8	C9	1.505080
C9	H30	1.084460
C9	C13	1.471160
C10	H33	1.091733
C10	H32	1.091672
C10	H31	1.088417
C11	H34	1.091947
C11	H36	1.090570
C11	H35	1.091326
C12	C14	1.325088
C12	H37	1.084316
C15	H38	1.095183
C15	C17	1.464430
C15	C16	1.513796
C16	C19	1.386291
C16	C18	1.388949
C18	H39	1.083426
C18	C20	1.385283
C19	H40	1.082655
C19	C21	1.388064
C20	C22	1.390037
C21	C22	1.385118
C21	H41	1.081913
C22	H42	1.082772
C23	C24	1.390240
C23	C25	1.388032
C24	H43	1.083125
C24	C26	1.387876
C25	H44	1.082986
C25	C27	1.386951
C26	H45	1.082515
C26	C28	1.388053
C27	H46	1.082423
C27	C28	1.388302
C28	H47	1.082019

Solvation input


CPCM Dielectric	-0.03105103Eh
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	-2050.68394049	Eh
Nuclear Repulsion	2783.63234625	Eh
Electronic Energy	-4834.31628674	Eh
One Electron Energy	-8342.56951355	Eh
Two Electron Energy	3508.25322681	Eh
Potential Energy	-4095.16698685	Eh
Kinetic Energy	2044.48304636	Eh
Virial Ratio	2.00303299
Dispersion correction	-0.026363894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.48898	4.85711	-1.63187
y	40.71583	-39.55143	1.16440
z	-11.26426	9.61958	-1.64468
μ [Debye]			6.59096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68394049	Eh
Final Single Point Energy	-2050.71030438
CPCM Dielectric	-0.03105103	Eh
Nuclear Repulsion	2783.63234625	Eh
Dispersion correction	-0.026363894	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License