Cypermethrin_CONF56_octanol

Title:	Cypermethrin_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456877
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_CONF56_octanol
Cl	-4.337532	-2.757033	-0.561747
Cl	-3.890777	-5.597195	-0.327438
O	1.873372	-1.299053	-0.508561
O	-0.044466	-0.151921	-0.510190
O	1.882787	4.480233	0.325838
N	4.843524	-1.054336	-1.923080
C	-0.596688	-2.196410	1.851342
C	-1.445223	-2.485033	0.646350
C	0.051659	-2.329202	0.484952
C	-0.740620	-0.842680	2.502252
C	-0.285319	-3.295589	2.836978
C	-2.048468	-3.802341	0.413562
C	0.570378	-1.145904	-0.222261
C	-3.257592	-4.012431	-0.091163
C	2.528431	-0.177067	-1.090225
C	2.715090	0.940337	-0.090499
C	3.821633	-0.685471	-1.551749
C	2.219343	2.199861	-0.387127
C	3.343295	0.689519	1.123760
C	2.333288	3.214849	0.554749
C	3.469949	1.718329	2.043230
C	2.960702	2.978939	1.769794
C	0.746769	4.697690	-0.407260
C	0.745696	5.803386	-1.245406
C	-0.383200	3.897349	-0.287227
C	-0.396618	6.109412	-1.970845
C	-1.513139	4.208500	-1.029801
C	-1.527472	5.311253	-1.872972
H	-2.023860	-1.638729	0.294866
H	0.630291	-3.234666	0.339750
H	0.207419	-0.517440	2.935776
H	-1.468559	-0.905078	3.313123
H	-1.083867	-0.068324	1.819205
H	-1.117491	-3.434621	3.529727
H	0.594951	-3.033089	3.426390
H	-0.081588	-4.254644	2.362158
H	-1.466389	-4.680869	0.665208
H	1.984609	0.184499	-1.968850
H	1.738054	2.376491	-1.341174
H	3.730882	-0.295039	1.355212
H	3.959944	1.537419	2.990737
H	3.048540	3.777947	2.495170
H	1.631478	6.421071	-1.324489
H	-0.392165	3.037466	0.370994
H	-0.395330	6.974032	-2.621781
H	-2.390624	3.581222	-0.941236
H	-2.413680	5.547536	-2.446911

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	1.721553
Cl2	C14	1.722854
O3	C13	1.342839
O3	C15	1.423477
O4	C13	1.203719
O5	C20	1.362552
O5	C23	1.369400
N6	C17	1.148133
C7	C9	1.518226
C7	C8	1.501772
C7	C11	1.508848
C7	C10	1.508968
C8	C9	1.513601
C8	H29	1.083786
C8	C12	1.467445
C9	C13	1.472893
C9	H30	1.084326
C10	H32	1.091467
C10	H33	1.088117
C10	H31	1.092017
C11	H36	1.089379
C11	H34	1.091669
C11	H35	1.091416
C12	C14	1.326976
C12	H37	1.083491
C15	C16	1.510922
C15	C17	1.464189
C15	H38	1.094739
C16	C18	1.385696
C16	C19	1.389955
C18	H39	1.083071
C18	C20	1.389358
C19	H40	1.083120
C19	C21	1.385610
C20	C22	1.387673
C21	H41	1.081939
C21	C22	1.386808
C22	H42	1.082728
C23	C24	1.387463
C23	C25	1.389886
C24	H43	1.082774
C24	C26	1.387370
C25	H44	1.082928
C25	C27	1.387441
C26	H45	1.082260
C26	C28	1.387612
C27	H46	1.082267
C27	C28	1.388239
C28	H47	1.081943

Solvation input


CPCM Dielectric	-0.03097975Eh
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	-2050.68637863	Eh
Nuclear Repulsion	2742.63247124	Eh
Electronic Energy	-4793.31884987	Eh
One Electron Energy	-8260.50664516	Eh
Two Electron Energy	3467.18779529	Eh
Potential Energy	-4095.16782431	Eh
Kinetic Energy	2044.48144568	Eh
Virial Ratio	2.00303497
Dispersion correction	-0.024415327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.52350	-16.11711	-0.59361
y	21.96866	-21.91847	0.05018
z	15.71560	-14.22858	1.48702
μ [Debye]			4.07173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68637863	Eh
Final Single Point Energy	-2050.71079396
CPCM Dielectric	-0.03097975	Eh
Nuclear Repulsion	2742.63247124	Eh
Dispersion correction	-0.024415327	Eh

Report data

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