Cyfluthrin_CONF50_octanol

Title:	Cyfluthrin_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455157
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_CONF50_octanol
Cl	-3.391770	4.793309	1.824909
Cl	-5.002618	5.406070	-0.488349
F	2.945574	-2.997811	2.491954
O	0.896129	1.229300	-1.653620
O	0.767805	2.170575	0.368829
O	0.858087	-3.190651	0.734404
N	3.209129	0.141837	-3.725851
C	-2.209107	1.039110	-0.180817
C	-2.155525	2.530120	0.023188
C	-1.212540	1.879611	-0.957568
C	-3.332614	0.428726	-0.980973
C	-1.747412	0.161848	0.956057
C	-3.206236	3.419571	-0.489024
C	0.226501	1.808630	-0.642082
C	-3.780125	4.401513	0.194103
C	2.268729	0.947806	-1.425058
C	2.468761	-0.124205	-0.379025
C	2.780057	0.499760	-2.722339
C	1.615320	-1.220251	-0.344260
C	3.492540	-0.009448	0.547986
C	1.767148	-2.182940	0.636270
C	3.670655	-0.988248	1.515260
C	2.803553	-2.057406	1.554219
C	1.245518	-4.486212	0.516016
C	0.382155	-5.466447	0.986382
C	2.404631	-4.828131	-0.165525
C	0.687108	-6.801231	0.773790
C	2.698256	-6.170999	-0.363792
C	1.847840	-7.161878	0.101985
H	-1.699488	2.835162	0.958193
H	-1.436803	1.989319	-2.013392
H	-3.042569	-0.558458	-1.344318
H	-4.220880	0.303856	-0.358946
H	-3.613967	1.023813	-1.849129
H	-0.965226	0.615195	1.562260
H	-2.588381	-0.050482	1.618615
H	-1.375805	-0.794746	0.583133
H	-3.543357	3.273309	-1.508472
H	2.821100	1.852029	-1.147075
H	0.810260	-1.333267	-1.060703
H	4.151771	0.848536	0.530417
H	4.462140	-0.908127	2.248823
H	-0.520305	-5.182738	1.512834
H	3.074679	-4.070850	-0.552174
H	0.012848	-7.563167	1.142028
H	3.603167	-6.437865	-0.893725
H	2.085090	-8.205263	-0.057677

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	1.721584
Cl2	C15	1.723184
F3	C23	1.335619
O4	C16	1.419687
O4	C14	1.344334
O5	C14	1.202479
O6	C21	1.360700
O6	C24	1.369772
N7	C18	1.148585
C8	C9	1.505855
C8	C10	1.517541
C8	C12	1.508388
C8	C11	1.508339
C9	H30	1.084092
C9	C13	1.468836
C9	C10	1.508067
C10	H31	1.084940
C10	C14	1.474927
C11	H34	1.089487
C11	H32	1.091182
C11	H33	1.091571
C12	H35	1.088495
C12	H36	1.091465
C12	H37	1.091896
C13	H38	1.083659
C13	C15	1.326733
C16	C17	1.511094
C16	C18	1.464629
C16	H39	1.095449
C17	C20	1.385872
C17	C19	1.389564
C19	H40	1.083598
C19	C21	1.382484
C20	C22	1.387585
C20	H41	1.082142
C21	C23	1.390153
C22	H42	1.082119
C22	C23	1.377128
C24	C26	1.387426
C24	C25	1.388345
C25	H43	1.082625
C25	C27	1.385583
C26	C28	1.388820
C26	H44	1.082560
C27	H45	1.082022
C27	C29	1.388772
C28	C29	1.386361
C28	H46	1.082086
C29	H47	1.081865

Solvation input


CPCM Dielectric	-0.03341478Eh
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	-2149.93848343	Eh
Nuclear Repulsion	2907.16867068	Eh
Electronic Energy	-5057.10715412	Eh
One Electron Energy	-8727.45249243	Eh
Two Electron Energy	3670.34533832	Eh
Potential Energy	-4293.41732997	Eh
Kinetic Energy	2143.47884654	Eh
Virial Ratio	2.00301362
Dispersion correction	-0.025122652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.90246	-7.11280	-0.21034
y	-31.72371	31.17066	-0.55304
z	-5.42601	5.57059	0.14458
μ [Debye]			1.54821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93848343	Eh
Final Single Point Energy	-2149.96360609
CPCM Dielectric	-0.03341478	Eh
Nuclear Repulsion	2907.16867068	Eh
Dispersion correction	-0.025122652	Eh

Report data

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