Cyfluthrin_CONF105_octanol

Title:	Cyfluthrin_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455022
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_CONF105_octanol
Cl	-5.206625	2.777449	0.976936
Cl	-5.267879	5.338141	-0.351193
F	3.503292	-3.665099	-1.303617
O	1.103539	2.060054	-0.159985
O	-0.457226	0.770328	0.783002
O	3.218651	-3.271874	1.393897
N	4.216670	2.926948	0.483609
C	-1.977532	1.608110	-1.867913
C	-2.558653	2.305768	-0.671382
C	-1.064010	2.355364	-0.913716
C	-2.134957	2.213764	-3.241483
C	-1.995386	0.099637	-1.882707
C	-3.325810	3.551601	-0.796849
C	-0.160712	1.632135	-0.002457
C	-4.443982	3.839769	-0.142879
C	2.097486	1.403931	0.611744
C	2.433201	0.029449	0.081294
C	3.274129	2.273032	0.532683
C	2.599810	-1.022656	0.970994
C	2.599959	-0.174760	-1.281844
C	2.964091	-2.274453	0.505754
C	2.945731	-1.430140	-1.756762
C	3.137690	-2.459412	-0.860685
C	2.510217	-4.443805	1.335944
C	3.116704	-5.550194	1.916025
C	1.244559	-4.539396	0.775506
C	2.451548	-6.765473	1.924954
C	0.594303	-5.766966	0.787303
C	1.189971	-6.882861	1.355322
H	-2.865715	1.643121	0.129766
H	-0.661950	3.284842	-1.300922
H	-3.121450	1.983404	-3.648284
H	-2.013709	3.296179	-3.251316
H	-1.390886	1.798058	-3.923026
H	-1.120803	-0.293632	-2.405015
H	-2.023304	-0.343485	-0.889438
H	-2.881109	-0.247895	-2.417465
H	-2.951539	4.310324	-1.473931
H	1.805071	1.341678	1.665179
H	2.462442	-0.873971	2.035484
H	2.471750	0.636716	-1.986441
H	3.085702	-1.604736	-2.815592
H	4.102534	-5.456282	2.354028
H	0.754292	-3.677709	0.339546
H	2.928579	-7.626969	2.374159
H	-0.391790	-5.842951	0.347497
H	0.675943	-7.834800	1.356384

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	1.721666
Cl2	C15	1.722591
F3	C23	1.335490
O4	C16	1.419152
O4	C14	1.343972
O5	C14	1.203153
O6	C21	1.359576
O6	C24	1.370642
N7	C18	1.148215
C8	C12	1.508651
C8	C10	1.517697
C8	C11	1.509402
C8	C9	1.502037
C9	C10	1.514973
C9	C13	1.468459
C9	H30	1.084079
C10	H31	1.084209
C10	C14	1.472888
C11	H34	1.091308
C11	H33	1.089229
C11	H32	1.091660
C12	H35	1.091953
C12	H37	1.091444
C12	H36	1.087989
C13	C15	1.327037
C13	H38	1.083596
C16	H39	1.095038
C16	C18	1.464949
C16	C17	1.511053
C17	C20	1.388400
C17	C19	1.387894
C19	H40	1.083566
C19	C21	1.384249
C20	H41	1.082307
C20	C22	1.386032
C21	C23	1.389785
C22	H42	1.082218
C22	C23	1.378116
C24	C26	1.387486
C24	C25	1.388675
C25	H43	1.082833
C25	C27	1.385430
C26	H44	1.083018
C26	C28	1.389208
C27	C29	1.389186
C27	H45	1.082367
C28	H46	1.082397
C28	C29	1.386610
C29	H47	1.081857

Solvation input


CPCM Dielectric	-0.03337101Eh
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	-2149.93936525	Eh
Nuclear Repulsion	2862.09116789	Eh
Electronic Energy	-5012.03053315	Eh
One Electron Energy	-8637.14833076	Eh
Two Electron Energy	3625.11779761	Eh
Potential Energy	-4293.40753278	Eh
Kinetic Energy	2143.46816753	Eh
Virial Ratio	2.00301903
Dispersion correction	-0.023772687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.79373	-10.78045	-0.98672
y	-21.92024	21.35977	-0.56047
z	-12.00864	10.52261	-1.48603
μ [Debye]			4.75257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93936525	Eh
Final Single Point Energy	-2149.96313794
CPCM Dielectric	-0.03337101	Eh
Nuclear Repulsion	2862.09116789	Eh
Dispersion correction	-0.023772687	Eh

Report data

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