Cyfluthrin_CONF264_octanol

Title:	Cyfluthrin_CONF264_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455100
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF264_octanol
Cl	-1.514858	4.985348	-1.697482
Cl	-4.275170	5.822466	-1.516668
F	2.940250	-2.921302	2.728281
O	0.228590	0.946901	-1.362780
O	0.668577	2.187468	0.442512
O	0.677789	-3.381095	1.269836
N	1.942680	-0.542893	-3.758944
C	-2.431569	1.573531	0.884347
C	-2.181389	3.006353	0.558118
C	-1.587138	1.943771	-0.330392
C	-3.777136	0.971040	0.565280
C	-1.786032	0.985765	2.113767
C	-3.244813	3.888776	0.029525
C	-0.130925	1.740772	-0.338456
C	-3.040917	4.775854	-0.933396
C	1.599752	0.580508	-1.425078
C	1.982929	-0.379473	-0.324905
C	1.770529	-0.044671	-2.738923
C	1.184645	-1.489797	-0.069337
C	3.114813	-0.142651	0.437484
C	1.507830	-2.347093	0.965042
C	3.456535	-1.009251	1.466048
C	2.645502	-2.091313	1.724838
C	1.150297	-4.666623	1.200169
C	0.488465	-5.607645	1.977535
C	2.203932	-5.038053	0.376548
C	0.894496	-6.932270	1.934477
C	2.602849	-6.368411	0.350821
C	1.956031	-7.319563	1.126178
H	-1.464386	3.509166	1.203135
H	-2.071319	1.771494	-1.285169
H	-4.210378	1.368934	-0.353144
H	-3.691373	-0.110437	0.446002
H	-4.483446	1.158163	1.376735
H	-0.857528	1.482690	2.390183
H	-2.466638	1.075862	2.962606
H	-1.573554	-0.076112	1.973764
H	-4.234991	3.832337	0.467420
H	2.247986	1.462968	-1.397014
H	0.299008	-1.694126	-0.659898
H	3.733281	0.723780	0.241763
H	4.331814	-0.831299	2.077382
H	-0.334287	-5.301106	2.611753
H	2.712981	-4.313417	-0.247158
H	0.380286	-7.663457	2.545069
H	3.427063	-6.658233	-0.288517
H	2.274461	-8.353357	1.100321

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	C15	1.719468
Cl2	C15	1.720170
F3	C23	1.335161
O4	C14	1.344887
O4	C16	1.420637
O5	C14	1.203600
O6	C24	1.371386
O6	C21	1.360525
N7	C18	1.148174
C8	C10	1.525035
C8	C9	1.490636
C8	C11	1.508426
C8	C12	1.507866
C9	C10	1.507204
C9	H30	1.087640
C9	C13	1.479511
C10	H31	1.084301
C10	C14	1.470316
C11	H34	1.091947
C11	H33	1.091410
C11	H32	1.090652
C12	H35	1.088788
C12	H37	1.091939
C12	H36	1.091728
C13	H38	1.084154
C13	C15	1.325027
C16	C18	1.464992
C16	H39	1.095322
C16	C17	1.509559
C17	C19	1.391184
C17	C20	1.385093
C19	C21	1.381790
C19	H40	1.083912
C20	C22	1.387701
C20	H41	1.082364
C21	C23	1.391765
C22	C23	1.376810
C22	H42	1.082363
C24	C25	1.388467
C24	C26	1.387969
C25	C27	1.386126
C25	H43	1.083106
C26	C28	1.389118
C26	H44	1.083161
C27	C29	1.389316
C27	H45	1.082529
C28	H46	1.082626
C28	C29	1.387171
C29	H47	1.082033

Solvation input


CPCM Dielectric	-0.03171598Eh
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	-2149.93707170	Eh
Nuclear Repulsion	2922.91653615	Eh
Electronic Energy	-5072.85360786	Eh
One Electron Energy	-8759.34972033	Eh
Two Electron Energy	3686.49611248	Eh
Potential Energy	-4293.41737005	Eh
Kinetic Energy	2143.48029835	Eh
Virial Ratio	2.00301228
Dispersion correction	-0.025172645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45648	-0.13760	-0.59408
y	-29.56132	29.43711	-0.12421
z	15.35981	-13.90410	1.45571
μ [Debye]			4.00883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9370717	Eh
Final Single Point Energy	-2149.96224435
CPCM Dielectric	-0.03171598	Eh
Nuclear Repulsion	2922.91653615	Eh
Dispersion correction	-0.025172645	Eh

Report data

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