Cyfluthrin_CONF134_octanol

Title:	Cyfluthrin_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455045
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_CONF134_octanol
Cl	-5.213526	3.041304	0.986885
Cl	-5.104326	5.637154	-0.265067
F	3.432739	-3.796082	-1.372166
O	0.989044	1.915723	-0.152490
O	-0.671361	0.690176	0.704489
O	3.395126	-3.378904	1.338097
N	4.075509	2.680880	0.714671
C	-2.087196	1.737537	-1.940978
C	-2.636111	2.423290	-0.723235
C	-1.136911	2.373178	-0.942491
C	-2.172402	2.410503	-3.289539
C	-2.223347	0.237332	-2.018962
C	-3.307877	3.726318	-0.798713
C	-0.303645	1.559929	-0.040469
C	-4.391360	4.075607	-0.116393
C	1.919715	1.204476	0.645096
C	2.266073	-0.155370	0.081118
C	3.118032	2.047780	0.674642
C	2.590698	-1.181755	0.957596
C	2.311617	-0.367860	-1.290034
C	2.988996	-2.414612	0.469928
C	2.688605	-1.606916	-1.785352
C	3.036392	-2.608883	-0.905348
C	2.756279	-4.592496	1.362178
C	3.490500	-5.662121	1.856694
C	1.437564	-4.759713	0.962958
C	2.896603	-6.911114	1.949362
C	0.859709	-6.019343	1.056268
C	1.580622	-7.098416	1.546580
H	-3.003467	1.748933	0.041980
H	-0.665457	3.287598	-1.284456
H	-3.164970	2.273661	-3.722836
H	-1.969093	3.479836	-3.249952
H	-1.447876	1.968640	-3.975716
H	-2.267721	-0.243661	-1.044114
H	-3.143157	-0.017206	-2.548623
H	-1.391555	-0.199719	-2.575045
H	-2.887184	4.475693	-1.458785
H	1.564302	1.104137	1.676422
H	2.551152	-1.028340	2.029603
H	2.064764	0.422495	-1.986396
H	2.733690	-1.788033	-2.851393
H	4.518131	-5.514971	2.164915
H	0.853382	-3.927200	0.590328
H	3.471910	-7.743657	2.333490
H	-0.168163	-6.151001	0.743426
H	1.121869	-8.075827	1.616223

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	1.721326
Cl2	C15	1.723036
F3	C23	1.335834
O4	C16	1.417097
O4	C14	1.345430
O5	C14	1.202767
O6	C21	1.359602
O6	C24	1.371682
N7	C18	1.148556
C8	C12	1.508388
C8	C10	1.517912
C8	C11	1.509556
C8	C9	1.501487
C9	C10	1.515977
C9	C13	1.467940
C9	H30	1.084095
C10	H31	1.084146
C10	C14	1.472871
C11	H34	1.091338
C11	H33	1.089208
C11	H32	1.091633
C12	H37	1.091842
C12	H36	1.091504
C12	H35	1.087958
C13	C15	1.327215
C13	H38	1.083624
C16	H39	1.095454
C16	C18	1.465605
C16	C17	1.512355
C17	C20	1.388267
C17	C19	1.388186
C19	C21	1.384340
C19	H40	1.083651
C20	C22	1.386622
C20	H41	1.081905
C21	C23	1.389738
C22	H42	1.082257
C22	C23	1.378151
C24	C26	1.387929
C24	C25	1.388425
C25	H43	1.082903
C25	C27	1.386104
C26	H44	1.083143
C26	C28	1.388989
C27	C29	1.388928
C27	H45	1.082433
C28	H46	1.082462
C28	C29	1.387271
C29	H47	1.081960

Solvation input


CPCM Dielectric	-0.03359305Eh
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	-2149.93911160	Eh
Nuclear Repulsion	2845.09362056	Eh
Electronic Energy	-4995.03273216	Eh
One Electron Energy	-8603.12539462	Eh
Two Electron Energy	3608.09266246	Eh
Potential Energy	-4293.39105546	Eh
Kinetic Energy	2143.45194386	Eh
Virial Ratio	2.00302650
Dispersion correction	-0.023545322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.49918	-10.55856	-1.05938
y	-22.62541	22.06976	-0.55565
z	-12.29100	10.74390	-1.54709
μ [Debye]			4.97084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9391116	Eh
Final Single Point Energy	-2149.96265692
CPCM Dielectric	-0.03359305	Eh
Nuclear Repulsion	2845.09362056	Eh
Dispersion correction	-0.023545322	Eh

Report data

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