Cyfluthrin_CONF123_octanol

Title:	Cyfluthrin_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455037
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_CONF123_octanol
Cl	-5.489312	2.755026	-1.200737
Cl	-5.289058	5.411927	-0.093501
F	4.796696	-2.482843	-1.475907
O	0.135541	1.131922	0.825814
O	-1.115215	0.159233	-0.751212
O	3.063683	-4.055172	-0.242473
N	1.327747	0.216054	3.763190
C	-1.046588	3.044586	-2.013597
C	-2.337059	2.859718	-1.273654
C	-1.019041	2.552783	-0.580186
C	-0.491747	4.431199	-2.236016
C	-0.754586	2.105432	-3.158020
C	-3.127759	3.991363	-0.776439
C	-0.705797	1.160131	-0.224784
C	-4.452094	4.035109	-0.703545
C	0.536191	-0.139744	1.297345
C	1.665774	-0.743045	0.492723
C	0.979180	0.083178	2.677034
C	1.796234	-2.124969	0.482150
C	2.585163	0.056733	-0.170820
C	2.867346	-2.716126	-0.169365
C	3.638811	-0.532612	-0.854418
C	3.775058	-1.903425	-0.837760
C	2.756072	-4.849330	0.834136
C	3.065333	-4.478888	2.136906
C	2.165635	-6.073888	0.561833
C	2.757917	-5.346610	3.174712
C	1.876600	-6.936648	1.609626
C	2.162830	-6.575042	2.918768
H	-2.902363	1.983181	-1.569627
H	-0.681429	3.284770	0.144366
H	-0.602088	5.084741	-1.371570
H	0.574120	4.373985	-2.463460
H	-0.986111	4.909616	-3.083428
H	0.316738	1.912586	-3.240593
H	-1.265824	1.149121	-3.074285
H	-1.077922	2.566630	-4.092976
H	-2.593757	4.865928	-0.424102
H	-0.309203	-0.835099	1.336886
H	1.064187	-2.741188	0.991147
H	2.498567	1.134997	-0.166046
H	4.363248	0.073201	-1.383187
H	3.539952	-3.528504	2.348831
H	1.938340	-6.348821	-0.460735
H	2.992798	-5.057756	4.191258
H	1.417156	-7.893635	1.397521
H	1.927762	-7.246657	3.733876

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	1.720940
Cl2	C15	1.722873
F3	C23	1.336675
O4	C16	1.414212
O4	C14	1.346255
O5	C14	1.202725
O6	C24	1.372734
O6	C21	1.355337
N7	C18	1.148429
C8	C9	1.499002
C8	C11	1.509972
C8	C12	1.508966
C8	C10	1.515683
C9	C13	1.467327
C9	H30	1.084198
C9	C10	1.520618
C10	C14	1.471024
C10	H31	1.083865
C11	H32	1.089293
C11	H33	1.091365
C11	H34	1.091506
C12	H37	1.091509
C12	H35	1.091670
C12	H36	1.087615
C13	H38	1.083588
C13	C15	1.327061
C16	C18	1.466109
C16	H39	1.095342
C16	C17	1.512398
C17	C19	1.388109
C17	C20	1.387519
C19	C21	1.386081
C19	H40	1.083834
C20	C22	1.387374
C20	H41	1.081746
C21	C23	1.389668
C22	C23	1.377668
C22	H42	1.082319
C24	C26	1.386473
C24	C25	1.389273
C25	H43	1.083238
C25	C27	1.387259
C26	C28	1.387720
C26	H44	1.083003
C27	H45	1.082576
C27	C29	1.388770
C28	C29	1.387998
C28	H46	1.082544
C29	H47	1.082000

Solvation input


CPCM Dielectric	-0.03303575Eh
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	-2149.93843692	Eh
Nuclear Repulsion	2834.60740053	Eh
Electronic Energy	-4984.54583745	Eh
One Electron Energy	-8582.18967657	Eh
Two Electron Energy	3597.64383912	Eh
Potential Energy	-4293.40268677	Eh
Kinetic Energy	2143.46424985	Eh
Virial Ratio	2.00302043
Dispersion correction	-0.023270606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.77329	-19.51631	0.25697
y	-10.30162	11.04538	0.74376
z	-3.83785	2.94555	-0.89229
μ [Debye]			3.02400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93843692	Eh
Final Single Point Energy	-2149.96170752
CPCM Dielectric	-0.03303575	Eh
Nuclear Repulsion	2834.60740053	Eh
Dispersion correction	-0.023270606	Eh

Report data

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