Cyhalothrin_CONF13_octanol

Title:	Cyhalothrin_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455860
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_CONF13_octanol
Cl	2.233018	-0.445742	-2.610657
F	4.524870	-0.430265	0.519584
F	4.107219	1.115205	-0.918526
F	5.070275	-0.697208	-1.546138
O	-2.284595	-1.412457	1.309523
O	-2.081189	-1.982116	-0.837054
O	-1.427705	3.470365	0.093039
N	-5.260527	-2.615475	0.195591
C	0.441063	-3.536672	0.209814
C	0.842394	-2.243682	-0.439458
C	-0.220747	-2.249223	0.650645
C	-0.302448	-4.540613	-0.637017
C	1.349896	-4.185852	1.226794
C	2.124777	-1.593579	-0.168796
C	-1.594279	-1.889676	0.259064
C	2.794284	-0.824275	-1.020728
C	-3.550823	-0.825835	1.037697
C	4.127076	-0.208512	-0.733001
C	-3.425202	0.395115	0.151323
C	-4.492727	-1.830053	0.531020
C	-2.515496	1.364893	0.559956
C	-4.147904	0.558203	-1.019583
C	-2.299340	2.478731	-0.237453
C	-3.950166	1.699275	-1.786190
C	-3.020719	2.653224	-1.413020
C	-0.340207	3.222499	0.888776
C	-0.067394	4.147636	1.885666
C	0.498663	2.133874	0.679327
C	1.056646	3.981673	2.682683
C	1.607879	1.971654	1.496287
C	1.892098	2.889496	2.498654
H	0.447602	-2.102986	-1.439035
H	0.083450	-1.885190	1.625246
H	-0.995177	-5.122976	-0.026789
H	-0.864970	-4.091104	-1.451624
H	0.411338	-5.237770	-1.079591
H	1.797584	-3.477227	1.922699
H	0.786802	-4.907459	1.820845
H	2.157235	-4.726296	0.729437
H	2.568861	-1.754720	0.806085
H	-3.923231	-0.526057	2.020858
H	-1.974737	1.242530	1.490328
H	-4.854773	-0.191148	-1.351219
H	-4.511444	1.832524	-2.701530
H	-2.851673	3.529547	-2.025864
H	-0.727569	4.993561	2.030718
H	0.298027	1.419565	-0.110031
H	1.271704	4.707689	3.455955
H	2.255493	1.119082	1.346522
H	2.762603	2.755979	3.127237

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	1.728057
F2	C18	1.332810
F3	C18	1.336802
F4	C18	1.337774
O5	C15	1.344522
O5	C17	1.421741
O6	C15	1.202955
O7	C26	1.370141
O7	C23	1.360996
N8	C20	1.148441
C9	C13	1.510517
C9	C10	1.501481
C9	C12	1.509248
C9	C11	1.513225
C10	C14	1.463010
C10	H32	1.083887
C10	C11	1.522703
C11	H33	1.083929
C11	C15	1.472820
C12	H34	1.091512
C12	H35	1.087232
C12	H36	1.091508
C13	H37	1.089430
C13	H38	1.091187
C13	H39	1.091439
C14	C16	1.328855
C14	H40	1.083314
C16	C18	1.496090
C17	C19	1.513988
C17	H41	1.093234
C17	C20	1.467092
C19	C21	1.391048
C19	C22	1.385611
C21	H42	1.083044
C21	C23	1.386802
C22	C24	1.388824
C22	H43	1.082208
C23	C25	1.390249
C24	C25	1.383165
C24	H44	1.081959
C25	H45	1.082634
C26	C27	1.387118
C26	C28	1.390207
C27	H46	1.082802
C27	C29	1.387893
C28	H47	1.083318
C28	C30	1.387119
C29	H48	1.082266
C29	C31	1.387335
C30	H49	1.081070
C30	C31	1.388508
C31	H50	1.081999

Solvation input


CPCM Dielectric	-0.03532416Eh
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	-1928.18734035	Eh
Nuclear Repulsion	3314.22279846	Eh
Electronic Energy	-5242.41013881	Eh
One Electron Energy	-9235.09874658	Eh
Two Electron Energy	3992.68860777	Eh
Potential Energy	-3849.80460063	Eh
Kinetic Energy	1921.61726029	Eh
Virial Ratio	2.00341904
Dispersion correction	-0.028809093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.57525	22.50373	0.92848
y	-10.41235	10.40126	-0.01109
z	15.47941	-13.38836	2.09105
μ [Debye]			5.81549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18734035	Eh
Final Single Point Energy	-1928.21614944
CPCM Dielectric	-0.03532416	Eh
Nuclear Repulsion	3314.22279846	Eh
Dispersion correction	-0.028809093	Eh

Report data

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