Cyfluthrin_CONF119_octanol

Title:	Cyfluthrin_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455033
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_CONF119_octanol
Cl	-5.177365	2.443494	0.845541
Cl	-5.224011	4.933327	-0.609835
F	4.645483	-3.202990	-1.725754
O	1.125464	1.668364	-0.052789
O	-0.500815	0.443532	0.882276
O	2.531724	-3.700681	-0.235523
N	3.723465	3.013728	1.492515
C	-1.864486	1.153032	-1.881112
C	-2.511195	1.890759	-0.743965
C	-1.006025	1.944799	-0.911999
C	-1.948072	1.698090	-3.285653
C	-1.872434	-0.355293	-1.831602
C	-3.277499	3.126330	-0.946628
C	-0.149427	1.262334	0.072962
C	-4.401581	3.447773	-0.318380
C	2.098742	1.084986	0.813652
C	2.819490	-0.051764	0.132490
C	3.006571	2.173249	1.179358
C	2.330636	-1.343170	0.312489
C	3.912783	0.173676	-0.691269
C	2.945986	-2.414130	-0.315389
C	4.531874	-0.893641	-1.324851
C	4.049856	-2.166928	-1.127497
C	1.763307	-4.123632	0.822245
C	0.594220	-4.807184	0.527009
C	2.170470	-3.935820	2.136308
C	-0.175017	-5.316336	1.564446
C	1.383802	-4.437066	3.163123
C	0.212207	-5.128750	2.883637
H	-2.854240	1.255556	0.064742
H	-0.591084	2.862591	-1.313255
H	-1.855646	2.782369	-3.333866
H	-1.148685	1.277310	-3.897979
H	-2.898072	1.421839	-3.746770
H	-1.937714	-0.754744	-0.821765
H	-2.733860	-0.733210	-2.385069
H	-0.975164	-0.763958	-2.300597
H	-2.895950	3.848831	-1.658429
H	1.634089	0.732237	1.738816
H	1.470028	-1.508462	0.947750
H	4.302588	1.171727	-0.845570
H	5.392262	-0.737214	-1.962283
H	0.294205	-4.946666	-0.504039
H	3.090186	-3.409644	2.361468
H	-1.084410	-5.857022	1.335745
H	1.696672	-4.291410	4.188928
H	-0.392268	-5.522449	3.690162

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	1.721955
Cl2	C15	1.722849
F3	C23	1.336453
O4	C16	1.427697
O4	C14	1.343883
O5	C14	1.203702
O6	C21	1.353959
O6	C24	1.374127
N7	C18	1.148220
C8	C12	1.509158
C8	C11	1.508910
C8	C10	1.517574
C8	C9	1.501858
C9	C13	1.467968
C9	C10	1.515484
C9	H30	1.084052
C10	H31	1.084216
C10	C14	1.472979
C11	H33	1.091338
C11	H32	1.089279
C11	H34	1.091533
C12	H37	1.091814
C12	H36	1.091422
C12	H35	1.087931
C13	C15	1.327246
C13	H38	1.083627
C16	C17	1.508529
C16	H39	1.093738
C16	C18	1.463629
C17	C19	1.392518
C17	C20	1.387333
C19	H40	1.082370
C19	C21	1.385584
C20	H41	1.082526
C20	C22	1.387035
C21	C23	1.392536
C22	H42	1.082154
C22	C23	1.375700
C24	C25	1.386064
C24	C26	1.388458
C25	H43	1.082832
C25	C27	1.388250
C26	H44	1.083252
C26	C28	1.387243
C27	C29	1.387586
C27	H45	1.082424
C28	C29	1.388947
C28	H46	1.082303
C29	H47	1.082068

Solvation input


CPCM Dielectric	-0.03040714Eh
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	-2149.93885808	Eh
Nuclear Repulsion	2888.53569989	Eh
Electronic Energy	-5038.47455797	Eh
One Electron Energy	-8690.07178663	Eh
Two Electron Energy	3651.59722866	Eh
Potential Energy	-4293.38826399	Eh
Kinetic Energy	2143.44940591	Eh
Virial Ratio	2.00302757
Dispersion correction	-0.023488085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.44586	-8.96765	-0.52179
y	-19.29182	18.47615	-0.81566
z	-6.62738	5.59162	-1.03576
μ [Debye]			3.60396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93885808	Eh
Final Single Point Energy	-2149.96234617
CPCM Dielectric	-0.03040714	Eh
Nuclear Repulsion	2888.53569989	Eh
Dispersion correction	-0.023488085	Eh

Report data

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