Cyhalothrin_CONF197_octanol

Title:	Cyhalothrin_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455903
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF197_octanol
Cl	3.015850	-5.512578	-0.064618
F	3.475338	-5.761632	-3.069352
F	5.308747	-5.667906	-1.957314
F	4.730211	-4.017952	-3.210476
O	-0.371057	-0.169141	-0.623388
O	-0.163962	-1.639510	1.057440
O	-3.391586	3.880771	2.238415
N	-3.230356	-0.799896	-2.213992
C	2.898798	-1.058955	0.529950
C	2.507388	-2.399057	-0.030147
C	1.695193	-1.165059	-0.380443
C	2.727227	-0.849619	2.013975
C	4.092063	-0.324837	-0.032001
C	3.265258	-3.035763	-1.107744
C	0.314003	-1.052252	0.123745
C	3.527985	-4.332894	-1.217606
C	-1.720166	0.123197	-0.289400
C	4.265644	-4.940562	-2.368115
C	-1.894948	1.614767	-0.143193
C	-2.556389	-0.394681	-1.376820
C	-2.582558	2.105109	0.955113
C	-1.385839	2.484182	-1.102310
C	-2.751933	3.476328	1.106769
C	-1.554772	3.848096	-0.933068
C	-2.229566	4.356438	0.168458
C	-4.116604	5.043276	2.261054
C	-3.971690	5.854506	3.376879
C	-5.014512	5.373687	1.253247
C	-4.736712	7.007189	3.486240
C	-5.762753	6.536292	1.369966
C	-5.629639	7.356221	2.483072
H	2.039616	-3.067552	0.683352
H	1.841474	-0.763251	-1.376691
H	3.654469	-1.109640	2.526949
H	2.513684	0.198501	2.231717
H	1.934819	-1.453974	2.449150
H	5.016987	-0.722231	0.389622
H	4.164851	-0.385507	-1.117157
H	4.036335	0.732924	0.230073
H	3.632556	-2.391061	-1.897032
H	-2.024630	-0.383590	0.630541
H	-2.983589	1.429541	1.701558
H	-0.860571	2.109026	-1.971328
H	-1.152053	4.533726	-1.666873
H	-2.336808	5.427091	0.285221
H	-3.270700	5.580166	4.155311
H	-5.137542	4.734327	0.387859
H	-4.626105	7.637119	4.359480
H	-6.461059	6.796779	0.585004
H	-6.220418	8.258724	2.568635

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	C16	1.727228
F2	C18	1.338086
F3	C18	1.336357
F4	C18	1.332893
O5	C15	1.344396
O5	C17	1.420248
O6	C15	1.202127
O7	C23	1.361379
O7	C26	1.370249
N8	C20	1.148602
C9	C11	1.512858
C9	C12	1.508505
C9	C13	1.509503
C9	C10	1.504255
C10	C11	1.518262
C10	C14	1.463208
C10	H32	1.083871
C11	H33	1.084139
C11	C15	1.474658
C12	H35	1.091590
C12	H34	1.091115
C12	H36	1.087443
C13	H39	1.091168
C13	H38	1.089285
C13	H37	1.091408
C14	C16	1.328023
C14	H40	1.083293
C16	C18	1.495685
C17	C20	1.466270
C17	C19	1.508876
C17	H41	1.093537
C19	C22	1.391036
C19	C21	1.385467
C21	C23	1.389938
C21	H42	1.083697
C22	H43	1.082516
C22	C24	1.384718
C23	C25	1.388484
C24	H44	1.082008
C24	C25	1.388207
C25	H45	1.082327
C26	C28	1.389635
C26	C27	1.387141
C27	H46	1.082869
C27	C29	1.387767
C28	C30	1.387494
C28	H47	1.082965
C29	C31	1.387620
C29	H48	1.082402
C30	C31	1.388887
C30	H49	1.082428
C31	H50	1.082059

Solvation input


CPCM Dielectric	-0.03324313Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.18915719	Eh
Nuclear Repulsion	2961.71308097	Eh
Electronic Energy	-4889.90223816	Eh
One Electron Energy	-8530.00344133	Eh
Two Electron Energy	3640.10120317	Eh
Potential Energy	-3849.80380366	Eh
Kinetic Energy	1921.61464647	Eh
Virial Ratio	2.00342135
Dispersion correction	-0.022997447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.55037	23.52189	0.97152
y	56.65059	-53.30135	3.34924
z	22.26639	-21.34092	0.92547
μ [Debye]			9.17084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18915719	Eh
Final Single Point Energy	-1928.21215464
CPCM Dielectric	-0.03324313	Eh
Nuclear Repulsion	2961.71308097	Eh
Dispersion correction	-0.022997447	Eh

Report data

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