Cypermethrin_CONF370_octanol

Title:	Cypermethrin_CONF370_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456841
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_CONF370_octanol
Cl	-0.675913	-4.369366	-1.321656
Cl	-1.847808	-6.666048	-0.019585
O	1.081935	-0.956348	0.122682
O	-0.959746	-0.233978	-0.439694
O	0.674298	4.695908	0.619920
N	3.866078	-0.968162	-1.651636
C	-1.835451	-1.895784	2.079979
C	-2.072274	-2.687472	0.842037
C	-0.707117	-2.075054	1.070633
C	-2.526250	-0.564462	2.239526
C	-1.636661	-2.627175	3.385273
C	-2.213982	-4.160016	0.863200
C	-0.260631	-0.993559	0.180692
C	-1.655093	-4.956997	-0.036016
C	1.673719	0.063780	-0.676168
C	1.956405	1.295968	0.147446
C	2.903665	-0.522530	-1.211227
C	1.187235	2.433153	-0.058613
C	2.935431	1.269779	1.134428
C	1.417707	3.559870	0.722466
C	3.148172	2.398652	1.908643
C	2.399168	3.546634	1.704055
C	0.140443	5.086053	-0.579566
C	0.886191	5.093459	-1.751631
C	-1.167560	5.546271	-0.568023
C	0.302432	5.559759	-2.920644
C	-1.733436	6.022610	-1.741967
C	-1.005107	6.026260	-2.922975
H	-2.666212	-2.190558	0.078549
H	0.077857	-2.752732	1.385577
H	-2.774773	-0.090626	1.292733
H	-1.909196	0.128875	2.813689
H	-3.459742	-0.703978	2.787764
H	-2.599145	-2.852716	3.848658
H	-1.070133	-2.010718	4.085260
H	-1.096194	-3.566554	3.263497
H	-2.825724	-4.613651	1.634879
H	1.038375	0.315453	-1.530156
H	0.415591	2.430983	-0.818604
H	3.534351	0.382266	1.298447
H	3.911888	2.391485	2.675071
H	2.570253	4.430669	2.305343
H	1.911993	4.746969	-1.759181
H	-1.733938	5.536995	0.354574
H	0.881681	5.564930	-3.834667
H	-2.752708	6.385712	-1.730001
H	-1.451327	6.392685	-3.838054

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	1.719585
Cl2	C14	1.719961
O3	C15	1.424441
O3	C13	1.344334
O4	C13	1.204410
O5	C23	1.369665
O5	C20	1.361527
N6	C17	1.148384
C7	C10	1.508336
C7	C9	1.524485
C7	C11	1.509385
C7	C8	1.488407
C8	C9	1.513594
C8	H29	1.087474
C8	C12	1.479498
C9	C13	1.470026
C9	H30	1.083800
C10	H32	1.091391
C10	H31	1.087521
C10	H33	1.091530
C11	H35	1.091309
C11	H36	1.090581
C11	H34	1.091774
C12	C14	1.325189
C12	H37	1.084205
C15	C16	1.508820
C15	C17	1.463836
C15	H38	1.093754
C16	C19	1.390436
C16	C18	1.388262
C18	C20	1.390213
C18	H39	1.083063
C19	C21	1.385288
C19	H40	1.083184
C20	C22	1.388149
C21	C22	1.385903
C21	H41	1.082001
C22	H42	1.082744
C23	C24	1.389220
C23	C25	1.386653
C24	H43	1.082766
C24	C26	1.387372
C25	C27	1.387537
C25	H44	1.082615
C26	H45	1.082125
C26	C28	1.388268
C27	H46	1.082082
C27	C28	1.387536
C28	H47	1.082012

Solvation input


CPCM Dielectric	-0.02909436Eh
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	-2050.68450091	Eh
Nuclear Repulsion	2737.95918049	Eh
Electronic Energy	-4788.64368140	Eh
One Electron Energy	-8251.61970221	Eh
Two Electron Energy	3462.97602081	Eh
Potential Energy	-4095.17084182	Eh
Kinetic Energy	2044.48634091	Eh
Virial Ratio	2.00303165
Dispersion correction	-0.023950558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.70364	4.26753	-1.43611
y	33.52630	-32.69458	0.83172
z	15.42955	-13.81870	1.61085
μ [Debye]			5.87865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68450091	Eh
Final Single Point Energy	-2050.70845147
CPCM Dielectric	-0.02909436	Eh
Nuclear Repulsion	2737.95918049	Eh
Dispersion correction	-0.023950558	Eh

Report data

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