Cypermethrin_CONF336_octanol

Title:	Cypermethrin_CONF336_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456828
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_CONF336_octanol
Cl	-1.434938	-3.412887	2.654461
Cl	-3.768833	-5.022745	2.104327
O	0.442088	-0.473757	0.587146
O	1.774793	-2.186900	0.048977
O	1.359808	3.942272	-2.197342
N	0.704899	1.799257	2.974321
C	-0.674299	-3.151633	-1.638485
C	-0.707444	-3.827858	-0.313000
C	-0.581195	-2.318932	-0.365796
C	0.526972	-3.345484	-2.530153
C	-1.965440	-2.994353	-2.404437
C	-1.947170	-4.428642	0.227351
C	0.673265	-1.701603	0.088970
C	-2.329345	-4.307868	1.490576
C	1.571327	0.260188	1.049198
C	2.181120	1.086511	-0.055790
C	1.071093	1.111544	2.130459
C	1.452769	2.137065	-0.602869
C	3.446689	0.778643	-0.533431
C	2.018315	2.903349	-1.610719
C	3.987844	1.537294	-1.562409
C	3.285668	2.603996	-2.097239
C	0.516996	4.733155	-1.460292
C	-0.668202	5.126544	-2.064193
C	0.846821	5.179499	-0.185820
C	-1.532888	5.972675	-1.383990
C	-0.034067	6.013504	0.487169
C	-1.225290	6.412840	-0.104407
H	0.205511	-4.346850	-0.030336
H	-1.474504	-1.754749	-0.124348
H	0.729322	-2.446505	-3.115257
H	0.327070	-4.155921	-3.233864
H	1.432017	-3.605916	-1.986708
H	-2.179818	-3.896127	-2.981660
H	-1.892684	-2.163174	-3.107873
H	-2.820905	-2.802108	-1.756107
H	-2.568060	-5.019773	-0.436578
H	2.324086	-0.404635	1.483486
H	0.456928	2.361120	-0.237374
H	4.007529	-0.042548	-0.106444
H	4.973424	1.304236	-1.943057
H	3.714997	3.206671	-2.887681
H	-0.907575	4.777196	-3.060753
H	1.776733	4.885367	0.284727
H	-2.455527	6.281000	-1.858517
H	0.219165	6.355458	1.482455
H	-1.905818	7.064587	0.427436

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	1.719181
Cl2	C14	1.720426
O3	C15	1.423850
O3	C13	1.345075
O4	C13	1.204357
O5	C23	1.370792
O5	C20	1.362762
N6	C17	1.148543
C7	C8	1.488385
C7	C11	1.509458
C7	C9	1.523744
C7	C10	1.508543
C8	C12	1.479811
C8	H29	1.087538
C8	C9	1.515118
C9	H30	1.083790
C9	C13	1.470230
C10	H33	1.087320
C10	H31	1.091538
C10	H32	1.091778
C11	H36	1.090463
C11	H34	1.091944
C11	H35	1.091318
C12	C14	1.325285
C12	H37	1.084316
C15	C16	1.508528
C15	H38	1.094185
C15	C17	1.464297
C16	C19	1.387295
C16	C18	1.390487
C18	H39	1.084199
C18	C20	1.386649
C19	H40	1.082226
C19	C21	1.388235
C20	C22	1.390143
C21	H41	1.081932
C21	C22	1.384539
C22	H42	1.082746
C23	C25	1.390067
C23	C24	1.387136
C24	C26	1.387911
C24	H43	1.082809
C25	H44	1.082896
C25	C27	1.387243
C26	H45	1.082360
C26	C28	1.387694
C27	C28	1.388684
C27	H46	1.082429
C28	H47	1.082012

Solvation input


CPCM Dielectric	-0.02904128Eh
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	-2050.68413086	Eh
Nuclear Repulsion	2745.08060989	Eh
Electronic Energy	-4795.76474075	Eh
One Electron Energy	-8266.06938318	Eh
Two Electron Energy	3470.30464243	Eh
Potential Energy	-4095.15879299	Eh
Kinetic Energy	2044.47466213	Eh
Virial Ratio	2.00303720
Dispersion correction	-0.024219137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.55127	-10.50423	0.04705
y	16.97240	-17.66591	-0.69350
z	-28.17086	26.11247	-2.05839
μ [Debye]			5.52228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68413086	Eh
Final Single Point Energy	-2050.70835
CPCM Dielectric	-0.02904128	Eh
Nuclear Repulsion	2745.08060989	Eh
Dispersion correction	-0.024219137	Eh

Report data

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