Cyhalothrin_CONF1_octanol

Title:	Cyhalothrin_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455841
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_CONF1_octanol
Cl	2.058332	-0.154822	-2.167840
F	5.000861	-0.701355	-1.307942
F	4.586060	-0.302819	0.768566
F	4.221106	1.203170	-0.725156
O	-2.030164	-1.748700	-0.092676
O	-2.199062	-1.436614	2.111061
O	-1.504232	3.227674	-0.205270
N	-4.067437	-2.111408	-2.656322
C	0.472377	-3.378651	0.607627
C	0.817691	-2.033120	0.029780
C	-0.114851	-2.129448	1.227760
C	-0.368711	-4.307354	-0.235849
C	1.475066	-4.120805	1.458546
C	2.137007	-1.425677	0.212067
C	-1.536649	-1.742889	1.153963
C	2.751266	-0.631370	-0.658771
C	-3.367332	-1.319456	-0.267654
C	4.140780	-0.105026	-0.472650
C	-3.519570	0.183957	-0.155378
C	-3.741635	-1.773488	-1.608615
C	-2.415411	1.008166	-0.298319
C	-4.776052	0.721267	0.094628
C	-2.565212	2.376412	-0.115279
C	-4.918268	2.095015	0.210454
C	-3.813443	2.929333	0.125568
C	-0.306674	2.908194	0.375788
C	0.824918	3.464254	-0.205490
C	-0.200539	2.122944	1.518740
C	2.068817	3.235481	0.361782
C	1.054760	1.890212	2.064677
C	2.192569	2.442248	1.494668
H	0.333595	-1.813626	-0.913860
H	0.314250	-1.861639	2.186601
H	-0.974803	-3.796764	-0.980172
H	0.285151	-4.997450	-0.771847
H	-1.032143	-4.906146	0.391063
H	2.010465	-3.477428	2.155550
H	0.966219	-4.883405	2.050570
H	2.210989	-4.625721	0.830322
H	2.663293	-1.649245	1.132180
H	-4.039224	-1.812587	0.443731
H	-1.438697	0.602388	-0.530645
H	-5.636611	0.073058	0.204038
H	-5.894585	2.521482	0.398778
H	-3.916720	3.999659	0.251542
H	0.728415	4.076102	-1.093763
H	-1.074921	1.694346	1.991390
H	2.944599	3.681037	-0.091088
H	1.135550	1.275995	2.952498
H	3.164671	2.262279	1.933903

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	1.727584
F2	C18	1.339052
F3	C18	1.333422
F4	C18	1.334762
O5	C17	1.415234
O5	C15	1.340783
O6	C15	1.203591
O7	C23	1.363240
O7	C26	1.368883
N8	C20	1.148053
C9	C10	1.504527
C9	C13	1.510047
C9	C11	1.513245
C9	C12	1.510420
C10	C14	1.463834
C10	H32	1.083043
C10	C11	1.521207
C11	C15	1.475257
C11	H33	1.084078
C12	H35	1.091358
C12	H34	1.087229
C12	H36	1.091656
C13	H39	1.091416
C13	H37	1.089220
C13	H38	1.091319
C14	C16	1.329134
C14	H40	1.083313
C16	C18	1.497474
C17	C19	1.515267
C17	C20	1.464385
C17	H41	1.095758
C19	C21	1.385251
C19	C22	1.389227
C21	H42	1.082867
C21	C23	1.388539
C22	C24	1.385938
C22	H43	1.082916
C23	C25	1.386293
C24	H44	1.081913
C24	C25	1.387058
C25	H45	1.082651
C26	C28	1.390763
C26	C27	1.388376
C27	H46	1.082913
C27	C29	1.386153
C28	H47	1.082422
C28	C30	1.388520
C29	H48	1.081945
C29	C31	1.388511
C30	H49	1.082597
C30	C31	1.387178
C31	H50	1.081803

Solvation input


CPCM Dielectric	-0.03409515Eh
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	-1928.18599682	Eh
Nuclear Repulsion	3378.11044431	Eh
Electronic Energy	-5306.29644113	Eh
One Electron Energy	-9362.87122263	Eh
Two Electron Energy	4056.57478150	Eh
Potential Energy	-3849.80174927	Eh
Kinetic Energy	1921.61575246	Eh
Virial Ratio	2.00341912
Dispersion correction	-0.031399153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.91299	23.00178	0.08879
y	-12.31119	11.26433	-1.04687
z	16.26699	-14.48546	1.78153
μ [Debye]			5.25708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18599682	Eh
Final Single Point Energy	-1928.21739597
CPCM Dielectric	-0.03409515	Eh
Nuclear Repulsion	3378.11044431	Eh
Dispersion correction	-0.031399153	Eh

Report data

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