Cyhalothrin_CONF221_octanol

Title:	Cyhalothrin_CONF221_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455914
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_CONF221_octanol
Cl	3.105999	-4.935870	0.414833
F	5.185413	-5.408370	-1.651340
F	4.345666	-4.146602	-3.178528
F	3.264415	-5.876123	-2.488348
O	-0.922336	-0.522907	-0.844269
O	-0.126333	-0.978267	1.199973
O	-3.559375	3.563560	2.149332
N	-3.804986	-1.755430	-1.904970
C	2.659416	-0.465668	-0.089802
C	2.369801	-1.935047	-0.203961
C	1.347636	-0.915438	-0.689832
C	2.731418	0.116721	1.300687
C	3.626161	0.187887	-1.048741
C	3.028091	-2.775386	-1.202670
C	0.061531	-0.818649	0.022990
C	3.384189	-4.043826	-1.038132
C	-2.243744	-0.365501	-0.337071
C	4.047277	-4.865990	-2.095546
C	-2.629176	1.091680	-0.317012
C	-3.112592	-1.141357	-1.225158
C	-2.914390	1.698143	0.895723
C	-2.659164	1.826427	-1.498406
C	-3.247940	3.047606	0.928725
C	-2.993029	3.168860	-1.450189
C	-3.292985	3.788663	-0.244647
C	-3.385205	4.904561	2.385006
C	-2.144365	5.505493	2.215743
C	-4.470777	5.628579	2.851351
C	-1.999566	6.851832	2.514709
C	-4.308874	6.973234	3.158279
C	-3.078179	7.590083	2.985980
H	2.115037	-2.418781	0.731708
H	1.272188	-0.801006	-1.764987
H	2.158709	-0.442951	2.035424
H	3.771496	0.119283	1.631116
H	2.380831	1.150114	1.309854
H	3.483877	1.269746	-1.038309
H	4.656806	-0.013249	-0.752025
H	3.502653	-0.141556	-2.079732
H	3.242178	-2.324764	-2.164034
H	-2.338065	-0.795354	0.664222
H	-2.882684	1.129648	1.817562
H	-2.432422	1.358713	-2.448704
H	-3.029150	3.748108	-2.363333
H	-3.564618	4.836257	-0.233945
H	-1.298524	4.930024	1.859670
H	-5.430268	5.143276	2.979070
H	-1.034474	7.323825	2.383219
H	-5.153430	7.539834	3.528656
H	-2.957060	8.639122	3.222145

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	1.727495
F2	C18	1.336731
F3	C18	1.333943
F4	C18	1.336987
O5	C15	1.344469
O5	C17	1.424130
O6	C15	1.202522
O7	C23	1.361279
O7	C26	1.372647
N8	C20	1.148320
C9	C12	1.509245
C9	C13	1.510395
C9	C10	1.501993
C9	C11	1.510992
C10	H32	1.083688
C10	C11	1.523317
C10	C14	1.461826
C11	C15	1.473618
C11	H33	1.083857
C12	H35	1.091308
C12	H36	1.091282
C12	H34	1.086769
C13	H38	1.091204
C13	H37	1.091225
C13	H39	1.089371
C14	C16	1.327712
C14	H40	1.083104
C16	C18	1.494578
C17	C19	1.507427
C17	C20	1.464769
C17	H41	1.093736
C19	C21	1.385594
C19	C22	1.391562
C21	H42	1.083503
C21	C23	1.390466
C22	H43	1.083160
C22	C24	1.384167
C23	C25	1.388523
C24	H44	1.081973
C24	C25	1.388330
C25	H45	1.082290
C26	C28	1.385693
C26	C27	1.389048
C27	C29	1.386714
C27	H46	1.083236
C28	C30	1.388710
C28	H47	1.082799
C29	H48	1.082344
C29	C31	1.389430
C30	C31	1.387372
C30	H49	1.082354
C31	H50	1.082094

Solvation input


CPCM Dielectric	-0.03272960Eh
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	-1928.18928085	Eh
Nuclear Repulsion	2996.40866999	Eh
Electronic Energy	-4924.59795084	Eh
One Electron Energy	-8599.42011846	Eh
Two Electron Energy	3674.82216762	Eh
Potential Energy	-3849.81558757	Eh
Kinetic Energy	1921.62630672	Eh
Virial Ratio	2.00341532
Dispersion correction	-0.023286300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.17841	20.16968	0.99128
y	58.64856	-55.14317	3.50539
z	15.22529	-15.01366	0.21163
μ [Debye]			9.27501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18928085	Eh
Final Single Point Energy	-1928.21256715
CPCM Dielectric	-0.0327296	Eh
Nuclear Repulsion	2996.40866999	Eh
Dispersion correction	-0.023286300	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License