Cypermethrin_CONF111_octanol

Title:	Cypermethrin_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456755
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_CONF111_octanol
Cl	-4.176417	-4.385258	1.607283
Cl	-3.163834	-6.808530	0.416424
O	0.607080	-0.904745	-0.920594
O	-1.023107	-0.387360	0.518339
O	1.659822	4.863054	0.511738
N	1.793281	0.416153	-3.702375
C	0.047550	-3.007798	1.917194
C	-1.244257	-3.297075	1.208624
C	-0.117893	-2.610369	0.461491
C	0.034058	-1.963192	3.004933
C	1.024823	-4.125585	2.188711
C	-1.615495	-4.658903	0.802978
C	-0.263310	-1.200546	0.062228
C	-2.819485	-5.201445	0.933504
C	0.654271	0.442996	-1.350898
C	1.455160	1.329725	-0.420737
C	1.293928	0.406238	-2.668441
C	1.156850	2.684241	-0.386705
C	2.491673	0.811244	0.345097
C	1.920793	3.529274	0.408236
C	3.223124	1.664718	1.157564
C	2.952393	3.023529	1.186534
C	1.311979	5.591608	-0.594230
C	1.895842	5.382166	-1.838239
C	0.383503	6.606684	-0.409302
C	1.528571	6.193383	-2.902433
C	0.036309	7.417638	-1.480063
C	0.600295	7.211693	-2.731723
H	-2.066092	-2.648404	1.489611
H	0.436941	-3.220297	-0.242482
H	0.988218	-1.434330	3.048484
H	-0.114925	-2.449932	3.970207
H	-0.756485	-1.225479	2.889687
H	2.016729	-3.716007	2.387110
H	1.121370	-4.822781	1.357348
H	0.719856	-4.693526	3.069284
H	-0.848429	-5.279462	0.354746
H	-0.351796	0.853094	-1.487556
H	0.334197	3.072241	-0.976494
H	2.735538	-0.242548	0.318775
H	4.027246	1.269871	1.764424
H	3.533740	3.690042	1.811032
H	2.632427	4.601899	-1.984615
H	-0.058680	6.761617	0.567278
H	1.981664	6.028609	-3.871759
H	-0.686780	8.209587	-1.332565
H	0.322171	7.841758	-3.566325

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	1.720873
Cl2	C14	1.722983
O3	C15	1.415554
O3	C13	1.345740
O4	C13	1.202747
O5	C20	1.363007
O5	C23	1.369288
N6	C17	1.148247
C7	C10	1.508164
C7	C8	1.501505
C7	C9	1.518023
C7	C11	1.509381
C8	H29	1.084039
C8	C12	1.468653
C8	C9	1.516070
C9	H30	1.084173
C9	C13	1.472467
C10	H33	1.087410
C10	H32	1.091268
C10	H31	1.091793
C11	H35	1.089297
C11	H34	1.091327
C11	H36	1.091316
C12	C14	1.327020
C12	H37	1.083695
C15	C16	1.514236
C15	C17	1.465071
C15	H38	1.095001
C16	C18	1.387393
C16	C19	1.389130
C18	C20	1.389108
C18	H39	1.084045
C19	H40	1.081961
C19	C21	1.386918
C20	C22	1.387705
C21	C22	1.385822
C21	H41	1.082033
C22	H42	1.082683
C23	C24	1.390079
C23	C25	1.388037
C24	H43	1.082959
C24	C26	1.387613
C25	H44	1.083161
C25	C27	1.387342
C26	H45	1.082606
C26	C28	1.388450
C27	C28	1.388217
C27	H46	1.082496
C28	H47	1.082079

Solvation input


CPCM Dielectric	-0.03190981Eh
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	-2050.68645531	Eh
Nuclear Repulsion	2662.35080086	Eh
Electronic Energy	-4713.03725618	Eh
One Electron Energy	-8099.88581165	Eh
Two Electron Energy	3386.84855547	Eh
Potential Energy	-4095.14923413	Eh
Kinetic Energy	2044.46277882	Eh
Virial Ratio	2.00304416
Dispersion correction	-0.023384659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.13523	-24.22908	0.90616
y	27.12093	-27.27791	-0.15698
z	5.58291	-4.40020	1.18270
μ [Debye]			3.80807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68645531	Eh
Final Single Point Energy	-2050.70983997
CPCM Dielectric	-0.03190981	Eh
Nuclear Repulsion	2662.35080086	Eh
Dispersion correction	-0.023384659	Eh

Report data

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