Cyfluthrin_CONF148_octanol

Title:	Cyfluthrin_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455053
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_CONF148_octanol
Cl	-2.194877	-0.473534	0.457606
Cl	-4.521813	0.337416	1.960395
F	2.119136	-2.973987	1.742288
O	1.081254	2.636853	-0.683832
O	1.502169	3.177543	1.438212
O	0.222431	-2.301679	-0.132147
N	2.871603	1.836130	-3.331771
C	-1.608677	4.013258	-0.449019
C	-1.768251	2.587655	-0.027990
C	-0.698868	3.464026	0.629647
C	-2.597553	5.048293	0.035172
C	-1.118906	4.297105	-1.849383
C	-2.895780	2.109141	0.783843
C	0.723392	3.100175	0.522544
C	-3.160879	0.831049	1.026113
C	2.357466	2.016494	-0.776503
C	2.341276	0.651480	-0.132322
C	2.630121	1.920166	-2.212062
C	1.347715	-0.254677	-0.487985
C	3.273119	0.319323	0.837335
C	1.267914	-1.480285	0.145037
C	3.214895	-0.918867	1.460937
C	2.209201	-1.795364	1.121102
C	0.437874	-3.587823	-0.552139
C	-0.596572	-4.485119	-0.322882
C	1.593217	-3.984813	-1.210340
C	-0.466517	-5.796898	-0.750610
C	1.710109	-5.304862	-1.626116
C	0.688638	-6.215642	-1.398292
H	-1.373527	1.863381	-0.731460
H	-0.933610	3.807970	1.630460
H	-3.510225	5.016493	-0.562467
H	-2.875795	4.922695	1.080931
H	-2.170551	6.047262	-0.065639
H	-1.977674	4.491040	-2.493501
H	-0.487196	5.186225	-1.871338
H	-0.565034	3.475353	-2.293884
H	-3.565984	2.839402	1.221613
H	3.141540	2.640147	-0.334359
H	0.614905	-0.013983	-1.249275
H	4.042663	1.024833	1.120800
H	3.928760	-1.190614	2.226978
H	-1.493047	-4.154645	0.187056
H	2.395477	-3.284846	-1.410347
H	-1.272286	-6.496328	-0.568545
H	2.611546	-5.617554	-2.136873
H	0.789819	-7.242492	-1.724199

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	1.719970
Cl2	C15	1.722991
F3	C23	1.335341
O4	C16	1.422023
O4	C14	1.340923
O5	C14	1.204544
O6	C24	1.370028
O6	C21	1.358144
N7	C18	1.148531
C8	C10	1.514242
C8	C11	1.511163
C8	C12	1.510452
C8	C9	1.495016
C9	C13	1.469480
C9	H30	1.084089
C9	C10	1.531043
C10	H31	1.083987
C10	C14	1.471965
C11	H34	1.091069
C11	H33	1.089406
C11	H32	1.091400
C12	H36	1.090905
C12	H37	1.086109
C12	H35	1.090863
C13	H38	1.083558
C13	C15	1.327589
C16	H39	1.095083
C16	C18	1.464394
C16	C17	1.509468
C17	C19	1.390964
C17	C20	1.385242
C19	H40	1.083747
C19	C21	1.381738
C20	H41	1.081802
C20	C22	1.387582
C21	C23	1.392120
C22	C23	1.376646
C22	H42	1.081789
C24	C26	1.387677
C24	C25	1.388444
C25	C27	1.385868
C25	H43	1.083013
C26	C28	1.388907
C26	H44	1.083318
C27	H45	1.082411
C27	C29	1.388964
C28	H46	1.082237
C28	C29	1.387381
C29	H47	1.082069

Solvation input


CPCM Dielectric	-0.03243815Eh
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	-2149.93462883	Eh
Nuclear Repulsion	3062.52937708	Eh
Electronic Energy	-5212.46400592	Eh
One Electron Energy	-9038.60536243	Eh
Two Electron Energy	3826.14135651	Eh
Potential Energy	-4293.41397724	Eh
Kinetic Energy	2143.47934841	Eh
Virial Ratio	2.00301159
Dispersion correction	-0.026900266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.84527	-5.13605	-0.29078
y	15.72523	-14.68053	1.04470
z	-12.69393	13.09374	0.39981
μ [Debye]			2.93772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93462883	Eh
Final Single Point Energy	-2149.9615291
CPCM Dielectric	-0.03243815	Eh
Nuclear Repulsion	3062.52937708	Eh
Dispersion correction	-0.026900266	Eh

Report data

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