Cypermethrin_CONF372_octanol

Title:	Cypermethrin_CONF372_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456843
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_CONF372_octanol
Cl	-0.687119	-6.270523	0.958369
Cl	-1.683053	-5.914794	3.641578
O	0.546588	-0.121902	0.271661
O	0.558032	-1.836522	-1.154685
O	1.548725	5.352305	-0.888233
N	3.806877	-0.959538	-0.095405
C	-2.368101	-2.214150	0.020716
C	-1.419134	-3.230189	0.584131
C	-1.053047	-1.757967	0.623246
C	-2.575291	-2.202002	-1.473440
C	-3.609061	-1.833001	0.791528
C	-1.663955	-3.920308	1.855786
C	0.075600	-1.288395	-0.197569
C	-1.382337	-5.192784	2.106319
C	1.639056	0.470508	-0.420783
C	1.831422	1.852300	0.147642
C	2.846441	-0.345836	-0.238836
C	1.600843	2.949740	-0.667795
C	2.199229	2.019835	1.478282
C	1.722394	4.229346	-0.137266
C	2.331096	3.300823	1.987440
C	2.086306	4.408556	1.189139
C	0.604361	5.396275	-1.878960
C	0.947575	6.069087	-3.042931
C	-0.666255	4.856019	-1.719224
C	0.008747	6.203811	-4.055644
C	-1.589388	4.985923	-2.746977
C	-1.259651	5.657698	-3.916756
H	-0.883484	-3.803671	-0.163899
H	-1.142562	-1.261688	1.582938
H	-3.423307	-2.840245	-1.727395
H	-1.716555	-2.566755	-2.032462
H	-2.805391	-1.194513	-1.825054
H	-4.395467	-2.574547	0.638964
H	-3.988297	-0.871637	0.440778
H	-3.439331	-1.741701	1.863759
H	-2.095033	-3.349111	2.669227
H	1.437759	0.528913	-1.494325
H	1.329444	2.801989	-1.706083
H	2.384704	1.163004	2.114083
H	2.617913	3.443136	3.020861
H	2.182623	5.409299	1.590964
H	1.940083	6.488634	-3.150644
H	-0.943467	4.343269	-0.806438
H	0.277415	6.732304	-4.961309
H	-2.578404	4.563371	-2.624334
H	-1.986920	5.757471	-4.711662

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	1.721232
Cl2	C14	1.723006
O3	C13	1.342651
O3	C15	1.422644
O4	C13	1.203850
O5	C20	1.362039
O5	C23	1.369415
N6	C17	1.148756
C7	C10	1.508502
C7	C8	1.500103
C7	C9	1.516744
C7	C11	1.509771
C8	H29	1.084136
C8	C12	1.467415
C8	C9	1.517560
C9	H30	1.084119
C9	C13	1.472440
C10	H33	1.091610
C10	H32	1.087648
C10	H31	1.091320
C11	H36	1.089414
C11	H35	1.091360
C11	H34	1.091605
C12	C14	1.327129
C12	H37	1.083412
C15	H38	1.093812
C15	C17	1.468775
C15	C16	1.506473
C16	C18	1.386535
C16	C19	1.390666
C18	C20	1.390549
C18	H39	1.083296
C19	H40	1.082960
C19	C21	1.384760
C20	C22	1.387047
C21	H41	1.081885
C21	C22	1.387184
C22	H42	1.082694
C23	C25	1.389913
C23	C24	1.387552
C24	H43	1.082910
C24	C26	1.387493
C25	H44	1.083022
C25	C27	1.387561
C26	H45	1.082459
C26	C28	1.387935
C27	C28	1.388665
C27	H46	1.082471
C28	H47	1.082012

Solvation input


CPCM Dielectric	-0.03394954Eh
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	-2050.68743893	Eh
Nuclear Repulsion	2654.83185934	Eh
Electronic Energy	-4705.51929827	Eh
One Electron Energy	-8084.75574432	Eh
Two Electron Energy	3379.23644606	Eh
Potential Energy	-4095.16026444	Eh
Kinetic Energy	2044.47282551	Eh
Virial Ratio	2.00303971
Dispersion correction	-0.022213730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.85103	10.19832	-2.65271
y	36.29675	-34.02282	2.27393
z	-16.98183	17.03728	0.05545
μ [Debye]			8.88202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68743893	Eh
Final Single Point Energy	-2050.70965266
CPCM Dielectric	-0.03394954	Eh
Nuclear Repulsion	2654.83185934	Eh
Dispersion correction	-0.022213730	Eh

Report data

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