Cypermethrin_CONF91_octanol

Title:	Cypermethrin_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456904
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_CONF91_octanol
Cl	-1.272613	-6.030130	-1.087191
Cl	-2.706500	-6.679517	1.330387
O	1.219037	-0.624946	1.493323
O	1.360972	-1.647323	-0.487087
O	-0.246433	3.735326	-0.531279
N	3.240486	1.076838	3.465531
C	-1.773559	-1.747635	-0.005973
C	-1.156293	-3.113794	0.099113
C	-0.571318	-1.968130	0.895532
C	-1.627376	-1.008638	-1.312959
C	-3.078761	-1.457189	0.693588
C	-1.816166	-4.206307	0.825185
C	0.751441	-1.436002	0.528308
C	-1.911161	-5.461728	0.407122
C	2.419951	0.073193	1.197365
C	2.206465	1.175455	0.184235
C	2.864492	0.630017	2.476922
C	1.093357	2.000255	0.290149
C	3.126188	1.360735	-0.836536
C	0.897938	3.003415	-0.646674
C	2.923121	2.377398	-1.759425
C	1.810296	3.198281	-1.678635
C	-0.240009	5.072895	-0.826595
C	0.767601	5.918115	-0.378301
C	-1.318229	5.571278	-1.542685
C	0.691298	7.273056	-0.665448
C	-1.386872	6.930967	-1.812087
C	-0.381942	7.785860	-1.382153
H	-0.572322	-3.410172	-0.764918
H	-0.789607	-1.945296	1.957465
H	-0.744062	-1.297268	-1.878181
H	-1.585999	0.069873	-1.148307
H	-2.494850	-1.211150	-1.943174
H	-3.210602	-0.380051	0.809456
H	-3.143082	-1.900193	1.686442
H	-3.917998	-1.831341	0.104043
H	-2.262099	-3.979017	1.786251
H	3.202042	-0.610737	0.851177
H	0.371252	1.871177	1.087946
H	3.990251	0.713778	-0.918709
H	3.631117	2.523128	-2.564354
H	1.655722	3.973350	-2.418445
H	1.602209	5.531441	0.193379
H	-2.098412	4.900955	-1.881269
H	1.476588	7.931759	-0.317765
H	-2.229583	7.319077	-2.369460
H	-0.435032	8.844165	-1.600794

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	1.721568
Cl2	C14	1.722786
O3	C15	1.420276
O3	C13	1.344512
O4	C13	1.203001
O5	C20	1.363303
O5	C23	1.369797
N6	C17	1.148202
C7	C10	1.508542
C7	C11	1.509071
C7	C8	1.502814
C7	C9	1.518787
C8	C12	1.468400
C8	H29	1.084164
C8	C9	1.512952
C9	H30	1.084377
C9	C13	1.472313
C10	H32	1.091791
C10	H31	1.087670
C10	H33	1.091189
C11	H34	1.091345
C11	H36	1.091729
C11	H35	1.089105
C12	H37	1.083589
C12	C14	1.326606
C15	H38	1.095113
C15	C17	1.464560
C15	C16	1.512280
C16	C18	1.389432
C16	C19	1.386432
C18	C20	1.386418
C18	H39	1.083779
C19	H40	1.082548
C19	C21	1.388007
C20	C22	1.391155
C21	C22	1.385191
C21	H41	1.081853
C22	H42	1.082564
C23	C24	1.389476
C23	C25	1.386986
C24	C26	1.387134
C24	H43	1.083008
C25	H44	1.082893
C25	C27	1.387820
C26	C28	1.388697
C26	H45	1.082337
C27	C28	1.387649
C27	H46	1.082338
C28	H47	1.081957

Solvation input


CPCM Dielectric	-0.03148849Eh
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	-2050.68679656	Eh
Nuclear Repulsion	2688.71142982	Eh
Electronic Energy	-4739.39822638	Eh
One Electron Energy	-8152.79590718	Eh
Two Electron Energy	3413.39768079	Eh
Potential Energy	-4095.16090924	Eh
Kinetic Energy	2044.47411267	Eh
Virial Ratio	2.00303877
Dispersion correction	-0.023766435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16775	0.38107	-0.78668
y	42.55167	-41.36500	1.18667
z	-8.77185	7.60230	-1.16955
μ [Debye]			4.68332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68679656	Eh
Final Single Point Energy	-2050.710563
CPCM Dielectric	-0.03148849	Eh
Nuclear Repulsion	2688.71142982	Eh
Dispersion correction	-0.023766435	Eh

Report data

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