Cyfluthrin_CONF307_octanol

Title:	Cyfluthrin_CONF307_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455116
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_CONF307_octanol
Cl	-3.983380	2.891289	0.924480
Cl	-4.951061	5.497470	0.139949
F	4.663355	-2.258440	-1.570198
O	-0.199277	1.114272	0.647631
O	-1.297699	0.194368	-1.068793
O	2.917992	-3.936050	-0.530827
N	0.841973	0.095744	3.604255
C	-0.993949	3.116512	-2.240029
C	-2.373512	2.933335	-1.709357
C	-1.198772	2.581637	-0.826759
C	-0.414900	4.508481	-2.306457
C	-0.520068	2.210357	-3.347832
C	-3.226489	4.088060	-1.351379
C	-0.938501	1.178321	-0.476437
C	-3.952795	4.150187	-0.245072
C	0.200509	-0.169802	1.084257
C	1.394277	-0.704930	0.323402
C	0.551589	-0.003263	2.497491
C	1.556264	-2.081670	0.238590
C	2.334214	0.152011	-0.229568
C	2.677031	-2.611574	-0.380670
C	3.437817	-0.374210	-0.885483
C	3.600939	-1.739622	-0.947194
C	2.507946	-4.838420	0.417429
C	2.610226	-4.588241	1.780103
C	2.037155	-6.056949	-0.048849
C	2.211661	-5.569571	2.676792
C	1.657528	-7.033640	0.860335
C	1.733729	-6.792211	2.224927
H	-2.915511	2.078899	-2.108348
H	-0.959516	3.288108	-0.040493
H	-0.727398	5.134000	-1.469543
H	0.675538	4.466260	-2.294603
H	-0.715880	5.008967	-3.228795
H	-1.009690	1.239274	-3.347913
H	-0.729320	2.678439	-4.311574
H	0.557580	2.047207	-3.288882
H	-3.280828	4.923469	-2.040528
H	-0.627829	-0.885151	1.036795
H	0.806763	-2.739332	0.662955
H	2.224883	1.226060	-0.162965
H	4.177685	0.276583	-1.333124
H	2.995019	-3.645680	2.149153
H	1.974538	-6.238637	-1.114579
H	2.283760	-5.373993	3.738949
H	1.293310	-7.985020	0.494682
H	1.427057	-7.552123	2.931440

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	1.718607
Cl2	C15	1.720450
F3	C23	1.336426
O4	C16	1.413972
O4	C14	1.346879
O5	C14	1.203359
O6	C24	1.371714
O6	C21	1.354565
N7	C18	1.148500
C8	C11	1.509069
C8	C9	1.489416
C8	C10	1.524918
C8	C12	1.507617
C9	C13	1.479563
C9	C10	1.510856
C9	H30	1.087666
C10	C14	1.469613
C10	H31	1.083771
C11	H33	1.091319
C11	H32	1.090575
C11	H34	1.091688
C12	H36	1.091644
C12	H35	1.087535
C12	H37	1.091521
C13	C15	1.324876
C13	H38	1.084337
C16	C18	1.465682
C16	H39	1.095500
C16	C17	1.513388
C17	C20	1.386941
C17	C19	1.388829
C19	H40	1.083677
C19	C21	1.385785
C20	H41	1.081652
C20	C22	1.387470
C21	C23	1.390991
C22	C23	1.376505
C22	H42	1.082275
C24	C26	1.387037
C24	C25	1.389220
C25	H43	1.082906
C25	C27	1.387773
C26	C28	1.387320
C26	H44	1.082918
C27	H45	1.082417
C27	C29	1.388326
C28	C29	1.387878
C28	H46	1.082350
C29	H47	1.081977

Solvation input


CPCM Dielectric	-0.03198478Eh
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	-2149.93628688	Eh
Nuclear Repulsion	2888.39202494	Eh
Electronic Energy	-5038.32831182	Eh
One Electron Energy	-8690.02440653	Eh
Two Electron Energy	3651.69609471	Eh
Potential Energy	-4293.41126353	Eh
Kinetic Energy	2143.47497665	Eh
Virial Ratio	2.00301441
Dispersion correction	-0.024499443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.90891	-15.08707	-0.17816
y	-11.12491	11.87873	0.75382
z	-12.68078	11.13719	-1.54359
μ [Debye]			4.38979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93628688	Eh
Final Single Point Energy	-2149.96078632
CPCM Dielectric	-0.03198478	Eh
Nuclear Repulsion	2888.39202494	Eh
Dispersion correction	-0.024499443	Eh

Report data

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