Cyhalothrin_CONF124_octanol

Title:	Cyhalothrin_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455857
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_CONF124_octanol
Cl	5.104944	-2.490404	-1.546564
F	4.062465	-5.659530	0.436528
F	5.747124	-4.356820	0.760207
F	5.544482	-5.408209	-1.099844
O	-0.523513	-0.373259	0.726056
O	0.929937	0.406468	-0.792428
O	-4.537316	3.905494	-0.463436
N	-0.704683	1.173069	3.655423
C	0.664040	-2.571506	-1.811915
C	1.990199	-2.346456	-1.135291
C	0.705923	-1.951813	-0.431275
C	0.352455	-1.731303	-3.025665
C	0.085954	-3.963283	-1.894817
C	2.772842	-3.460098	-0.594404
C	0.421312	-0.520056	-0.220656
C	4.086719	-3.613789	-0.716414
C	-0.954361	0.933399	1.064377
C	4.856258	-4.765589	-0.150673
C	-2.396591	1.160535	0.671061
C	-0.807398	1.055423	2.517680
C	-2.776316	2.433573	0.270928
C	-3.331787	0.135567	0.755098
C	-4.109901	2.685667	-0.028659
C	-4.653242	0.398818	0.429414
C	-5.052272	1.670636	0.047458
C	-4.041032	5.049440	0.104188
C	-3.863025	5.172731	1.476908
C	-3.776737	6.115069	-0.744109
C	-3.405982	6.376498	1.993368
C	-3.331007	7.316566	-0.211437
C	-3.136843	7.451260	1.156201
H	2.562700	-1.518765	-1.537598
H	0.371779	-2.600187	0.370911
H	0.662508	-2.265915	-3.924954
H	-0.720977	-1.549244	-3.104843
H	0.860016	-0.769688	-3.029091
H	-0.985992	-3.910113	-2.091830
H	0.545660	-4.520708	-2.712810
H	0.218372	-4.539439	-0.980064
H	2.232482	-4.225305	-0.050066
H	-0.318203	1.696074	0.605693
H	-2.034105	3.219855	0.194548
H	-3.044285	-0.857779	1.073269
H	-5.388453	-0.392922	0.488529
H	-6.087649	1.875784	-0.193997
H	-4.081420	4.346487	2.142189
H	-3.923107	6.004521	-1.811444
H	-3.266992	6.473078	3.062549
H	-3.126435	8.147402	-0.874384
H	-2.783171	8.387290	1.567926

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	1.728562
F2	C18	1.331932
F3	C18	1.338072
F4	C18	1.336989
O5	C15	1.345551
O5	C17	1.416844
O6	C15	1.201694
O7	C26	1.370076
O7	C23	1.363705
N8	C20	1.148412
C9	C13	1.509337
C9	C12	1.508713
C9	C10	1.505711
C9	C11	1.513916
C10	H32	1.083827
C10	C11	1.516821
C10	C14	1.464680
C11	C15	1.474887
C11	H33	1.084225
C12	H35	1.091637
C12	H36	1.087352
C12	H34	1.091175
C13	H38	1.091405
C13	H39	1.089157
C13	H37	1.091196
C14	H40	1.083436
C14	C16	1.328450
C16	C18	1.496294
C17	C19	1.512057
C17	C20	1.465803
C17	H41	1.093966
C19	C22	1.390041
C19	C21	1.387416
C21	H42	1.083951
C21	C23	1.389875
C22	H43	1.081955
C22	C24	1.386223
C23	C25	1.387135
C24	H44	1.082073
C24	C25	1.386592
C25	H45	1.082770
C26	C28	1.387453
C26	C27	1.389693
C27	C29	1.387326
C27	H46	1.083039
C28	C30	1.387808
C28	H47	1.082982
C29	C31	1.388668
C29	H48	1.082494
C30	C31	1.387903
C30	H49	1.082422
C31	H50	1.082014

Solvation input


CPCM Dielectric	-0.03312452Eh
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	-1928.18918751	Eh
Nuclear Repulsion	2998.11301577	Eh
Electronic Energy	-4926.30220327	Eh
One Electron Energy	-8602.73623797	Eh
Two Electron Energy	3676.43403469	Eh
Potential Energy	-3849.79054921	Eh
Kinetic Energy	1921.60136170	Eh
Virial Ratio	2.00342830
Dispersion correction	-0.023502491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.05026	45.99146	-2.05880
y	30.26683	-30.63510	-0.36827
z	-7.31653	5.98574	-1.33079
μ [Debye]			6.30105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18918751	Eh
Final Single Point Energy	-1928.21269
CPCM Dielectric	-0.03312452	Eh
Nuclear Repulsion	2998.11301577	Eh
Dispersion correction	-0.023502491	Eh

Report data

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