Cypermethrin_CONF168_octanol

Title:	Cypermethrin_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456785
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_CONF168_octanol
Cl	-3.785718	-4.146637	-1.123437
Cl	-3.211454	-6.509193	0.429686
O	1.941392	-1.442018	0.315827
O	0.171693	-0.867583	-0.922461
O	1.625717	4.073642	-1.479039
N	5.218788	-1.180378	0.069725
C	-1.230570	-1.890224	1.747348
C	-1.500754	-2.810444	0.589685
C	-0.078392	-2.403542	0.902684
C	-1.687918	-0.457953	1.621125
C	-1.298135	-2.412061	3.161570
C	-1.885667	-4.212863	0.792134
C	0.640098	-1.500292	-0.012553
C	-2.829473	-4.858327	0.118764
C	2.738420	-0.511251	-0.406275
C	2.486128	0.909221	0.040103
C	4.123024	-0.901751	-0.133055
C	2.134335	1.864065	-0.899809
C	2.581465	1.245003	1.385929
C	1.899428	3.171108	-0.495586
C	2.334567	2.551638	1.775976
C	1.997927	3.523250	0.844242
C	0.708719	5.069762	-1.277150
C	-0.493485	4.849056	-0.616194
C	1.000917	6.311529	-1.823136
C	-1.400877	5.892382	-0.499772
C	0.077977	7.340969	-1.709740
C	-1.122639	7.139367	-1.043193
H	-1.934000	-2.324853	-0.277534
H	0.547799	-3.143154	1.389303
H	-1.029025	0.211034	2.178872
H	-2.690993	-0.357296	2.039979
H	-1.731671	-0.107863	0.591826
H	-2.332319	-2.444430	3.509788
H	-0.743322	-1.752073	3.830904
H	-0.877751	-3.410933	3.271208
H	-1.358925	-4.777776	1.552044
H	2.580138	-0.606576	-1.485662
H	2.046761	1.600678	-1.947035
H	2.852383	0.501891	2.125833
H	2.414592	2.825350	2.819786
H	1.823930	4.542033	1.166951
H	-0.731150	3.877345	-0.201121
H	1.940538	6.466052	-2.338748
H	-2.337757	5.722075	0.014977
H	0.305872	8.307445	-2.140529
H	-1.838141	7.945880	-0.951559

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	1.721619
Cl2	C14	1.722771
O3	C13	1.343352
O3	C15	1.422326
O4	C13	1.203186
O5	C23	1.368905
O5	C20	1.362595
N6	C17	1.148674
C7	C10	1.508807
C7	C11	1.508941
C7	C9	1.518047
C7	C8	1.503326
C8	C12	1.468306
C8	H29	1.084237
C8	C9	1.512168
C9	H30	1.084407
C9	C13	1.473006
C10	H31	1.092138
C10	H33	1.088087
C10	H32	1.091664
C11	H36	1.089261
C11	H34	1.091714
C11	H35	1.091517
C12	H37	1.083535
C12	C14	1.326959
C15	C16	1.510181
C15	H38	1.095087
C15	C17	1.464332
C16	C19	1.390355
C16	C18	1.385251
C18	H39	1.083386
C18	C20	1.388142
C19	H40	1.083084
C19	C21	1.385781
C20	C22	1.388829
C21	C22	1.387618
C21	H41	1.082064
C22	H42	1.082744
C23	C25	1.387611
C23	C24	1.389557
C24	H43	1.083048
C24	C26	1.387603
C25	C27	1.387236
C25	H44	1.082876
C26	H45	1.082458
C26	C28	1.388414
C27	H46	1.082401
C27	C28	1.387951
C28	H47	1.082037

Solvation input


CPCM Dielectric	-0.03162193Eh
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	-2050.68670863	Eh
Nuclear Repulsion	2684.06208482	Eh
Electronic Energy	-4734.74879345	Eh
One Electron Energy	-8143.33341276	Eh
Two Electron Energy	3408.58461931	Eh
Potential Energy	-4095.15788804	Eh
Kinetic Energy	2044.47117941	Eh
Virial Ratio	2.00304016
Dispersion correction	-0.023587588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.85957	-8.05017	-1.19060
y	36.24830	-35.07714	1.17116
z	14.85488	-13.25226	1.60262
μ [Debye]			5.88333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68670863	Eh
Final Single Point Energy	-2050.71029622
CPCM Dielectric	-0.03162193	Eh
Nuclear Repulsion	2684.06208482	Eh
Dispersion correction	-0.023587588	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License