Cypermethrin_CONF376_octanol

Title:	Cypermethrin_CONF376_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456846
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_CONF376_octanol
Cl	-1.204364	-3.646056	2.623146
Cl	-3.684664	-4.990091	2.000309
O	0.649116	-0.347461	0.843004
O	1.839210	-2.084543	0.085520
O	1.677059	3.989192	-2.001360
N	1.169290	1.824752	3.270559
C	-0.752752	-2.624310	-1.608214
C	-0.747215	-3.511167	-0.412320
C	-0.535258	-2.024917	-0.222947
C	0.383317	-2.731758	-2.593314
C	-2.070791	-2.269233	-2.251867
C	-1.983275	-4.136843	0.107927
C	0.776805	-1.535473	0.225361
C	-2.255455	-4.243435	1.400500
C	1.847388	0.299889	1.261469
C	2.448817	1.105099	0.135668
C	1.453419	1.150960	2.385270
C	1.745397	2.195533	-0.372840
C	3.663949	0.723875	-0.409050
C	2.275425	2.903801	-1.440227
C	4.183860	1.447106	-1.476017
C	3.498156	2.529012	-1.995048
C	0.433353	4.389609	-1.570314
C	0.338329	5.512878	-0.763943
C	-0.701040	3.707792	-1.987112
C	-0.916132	5.965283	-0.376955
C	-1.948466	4.164860	-1.586918
C	-2.060091	5.292565	-0.783748
H	0.149260	-4.113873	-0.287253
H	-1.379193	-1.465703	0.164002
H	1.311292	-3.078513	-2.144389
H	0.577113	-1.771983	-3.075235
H	0.116222	-3.444050	-3.376396
H	-2.380062	-3.048479	-2.950871
H	-1.978223	-1.339320	-2.815533
H	-2.872679	-2.134429	-1.525625
H	-2.693405	-4.552104	-0.598417
H	2.575401	-0.422427	1.643658
H	0.799725	2.484945	0.070458
H	4.201104	-0.126205	-0.009192
H	5.132808	1.160203	-1.910013
H	3.904253	3.091568	-2.826492
H	1.235043	6.033009	-0.450602
H	-0.610894	2.833536	-2.620250
H	-0.996189	6.846251	0.246937
H	-2.837401	3.638297	-1.909468
H	-3.036173	5.647755	-0.479915

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	1.719453
Cl2	C14	1.720437
O3	C15	1.424791
O3	C13	1.345050
O4	C13	1.204051
O5	C23	1.375841
O5	C20	1.360509
N6	C17	1.148243
C7	C8	1.488861
C7	C11	1.509171
C7	C9	1.524972
C7	C10	1.507521
C8	C12	1.479855
C8	H29	1.087457
C8	C9	1.513184
C9	H30	1.083825
C9	C13	1.470389
C10	H31	1.087617
C10	H32	1.091317
C10	H33	1.091750
C11	H36	1.090240
C11	H34	1.091549
C11	H35	1.091342
C12	C14	1.325213
C12	H37	1.084273
C15	C17	1.463715
C15	C16	1.509141
C15	H38	1.094446
C16	C19	1.385134
C16	C18	1.393710
C18	C20	1.386322
C18	H39	1.083775
C19	H40	1.082154
C19	C21	1.389888
C20	C22	1.394046
C21	C22	1.382065
C21	H41	1.082205
C22	H42	1.082905
C23	C24	1.386000
C23	C25	1.387603
C24	H43	1.082966
C24	C26	1.388561
C25	C27	1.387493
C25	H44	1.083196
C26	C28	1.388046
C26	H45	1.082476
C27	C28	1.388978
C27	H46	1.082364
C28	H47	1.082225

Solvation input


CPCM Dielectric	-0.02967727Eh
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	-2050.68462784	Eh
Nuclear Repulsion	2774.41286922	Eh
Electronic Energy	-4825.09749706	Eh
One Electron Energy	-8324.59707607	Eh
Two Electron Energy	3499.49957901	Eh
Potential Energy	-4095.14990968	Eh
Kinetic Energy	2044.46528184	Eh
Virial Ratio	2.00304204
Dispersion correction	-0.024462793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.04486	-7.56602	-0.52116
y	18.55313	-19.03604	-0.48291
z	-29.35126	27.05112	-2.30014
μ [Debye]			6.11907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68462784	Eh
Final Single Point Energy	-2050.70909063
CPCM Dielectric	-0.02967727	Eh
Nuclear Repulsion	2774.41286922	Eh
Dispersion correction	-0.024462793	Eh

Report data

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