Cypermethrin_CONF71_octanol

Title:	Cypermethrin_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456889
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_CONF71_octanol
Cl	-3.526735	-0.372885	-1.418268
Cl	-3.570427	-2.082315	-3.737818
O	2.326492	-1.740469	0.143238
O	0.643758	-0.806300	1.274482
O	1.380073	3.793443	0.431330
N	3.317938	-0.689894	3.249060
C	-0.812023	-3.471570	0.479267
C	-1.281573	-2.330056	-0.372309
C	0.206914	-2.607556	-0.238610
C	-0.999537	-3.359050	1.972676
C	-0.935465	-4.890196	-0.022663
C	-1.920199	-2.530326	-1.677707
C	1.031920	-1.622029	0.478650
C	-2.869035	-1.761042	-2.197283
C	3.245690	-0.769476	0.637090
C	3.050030	0.574338	-0.023864
C	3.241037	-0.714541	2.102928
C	2.337520	1.598398	0.582623
C	3.559781	0.741139	-1.308133
C	2.095409	2.770390	-0.121715
C	3.342017	1.930491	-1.984351
C	2.597521	2.946214	-1.402284
C	0.244012	3.492844	1.139058
C	0.009001	4.208421	2.303563
C	-0.665379	2.539193	0.694977
C	-1.148521	3.966316	3.030409
C	-1.810518	2.298656	1.439540
C	-2.058896	3.008343	2.606904
H	-1.622206	-1.466125	0.187063
H	0.693492	-3.077704	-1.085502
H	-1.067399	-2.332317	2.325016
H	-0.181674	-3.848247	2.505382
H	-1.924770	-3.862511	2.258890
H	-1.954017	-5.257301	0.116195
H	-0.268455	-5.544687	0.540933
H	-0.679240	-4.999858	-1.075877
H	-1.593604	-3.369369	-2.280490
H	4.223164	-1.166312	0.353827
H	1.959513	1.489433	1.591052
H	4.125220	-0.054516	-1.777426
H	3.742332	2.065607	-2.980606
H	2.407139	3.868174	-1.937154
H	0.726775	4.947400	2.637644
H	-0.491371	1.985305	-0.219411
H	-1.330228	4.524867	3.939657
H	-2.515673	1.551766	1.097703
H	-2.954760	2.815226	3.182185

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	1.722328
Cl2	C14	1.722909
O3	C13	1.342552
O3	C15	1.425357
O4	C13	1.203924
O5	C23	1.371814
O5	C20	1.365358
N6	C17	1.148973
C7	C10	1.509335
C7	C8	1.499571
C7	C11	1.509858
C7	C9	1.516608
C8	C12	1.466975
C8	H29	1.084115
C8	C9	1.520025
C9	H30	1.083985
C9	C13	1.471856
C10	H32	1.091783
C10	H31	1.087626
C10	H33	1.091534
C11	H34	1.091557
C11	H36	1.089466
C11	H35	1.091284
C12	H37	1.083515
C12	C14	1.327421
C15	H38	1.092324
C15	C17	1.466874
C15	C16	1.510291
C16	C19	1.391767
C16	C18	1.387154
C18	H39	1.082447
C18	C20	1.388623
C19	C21	1.385370
C19	H40	1.083062
C20	C22	1.386682
C21	C22	1.387361
C21	H41	1.082143
C22	H42	1.082747
C23	C24	1.386850
C23	C25	1.390557
C24	H43	1.083005
C24	C26	1.388084
C25	H44	1.083133
C25	C27	1.386930
C26	H45	1.082464
C26	C28	1.387750
C27	H46	1.082562
C27	C28	1.388555
C28	H47	1.082042

Solvation input


CPCM Dielectric	-0.03319158Eh
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	-2050.68403416	Eh
Nuclear Repulsion	2858.05224607	Eh
Electronic Energy	-4908.73628022	Eh
One Electron Energy	-8492.38588175	Eh
Two Electron Energy	3583.64960152	Eh
Potential Energy	-4095.15345225	Eh
Kinetic Energy	2044.46941810	Eh
Virial Ratio	2.00303972
Dispersion correction	-0.025941903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.13666	-10.64755	0.48911
y	-7.10132	5.45946	-1.64186
z	15.79192	-17.68250	-1.89058
μ [Debye]			6.48492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68403416	Eh
Final Single Point Energy	-2050.70997606
CPCM Dielectric	-0.03319158	Eh
Nuclear Repulsion	2858.05224607	Eh
Dispersion correction	-0.025941903	Eh

Report data

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