Cyfluthrin_CONF287_octanol

Title:	Cyfluthrin_CONF287_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455110
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_CONF287_octanol
Cl	-1.543253	4.883360	-1.833069
Cl	-4.302561	5.735671	-1.785166
F	2.837533	-2.926080	2.877362
O	0.203024	0.965691	-1.235921
O	0.577581	2.231560	0.565891
O	0.719176	-3.471281	1.244783
N	2.009904	-0.450803	-3.603793
C	-2.523778	1.662839	0.953331
C	-2.270244	3.071127	0.537674
C	-1.653142	1.952201	-0.265003
C	-3.861348	1.036049	0.646730
C	-1.905022	1.158210	2.232423
C	-3.319894	3.913202	-0.077903
C	-0.195104	1.766353	-0.231718
C	-3.089200	4.729734	-1.096042
C	1.582568	0.624331	-1.261479
C	1.946315	-0.344770	-0.163621
C	1.802133	0.020082	-2.577465
C	1.196464	-1.503770	0.006042
C	3.009530	-0.071341	0.681719
C	1.500252	-2.377434	1.033164
C	3.328233	-0.949200	1.708145
C	2.564627	-2.082444	1.879224
C	1.263617	-4.723172	1.120465
C	2.401576	-4.982011	0.368792
C	0.587942	-5.751364	1.764215
C	2.868346	-6.287389	0.279217
C	1.063083	-7.049209	1.658296
C	2.207768	-7.324614	0.920656
H	-1.567919	3.618777	1.161810
H	-2.116757	1.717065	-1.216391
H	-3.771484	-0.050664	0.601573
H	-4.583874	1.274391	1.429855
H	-4.276434	1.371786	-0.304141
H	-1.669841	0.094565	2.158493
H	-0.994957	1.687958	2.508583
H	-2.613828	1.280955	3.053618
H	-4.320775	3.888496	0.338308
H	2.213654	1.517111	-1.200417
H	0.365356	-1.737344	-0.649621
H	3.591649	0.831761	0.551900
H	4.148541	-0.743820	2.383882
H	2.924063	-4.189374	-0.152323
H	-0.300906	-5.533488	2.343469
H	3.757702	-6.488767	-0.304332
H	0.535970	-7.848398	2.163367
H	2.578953	-8.338301	0.845323

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	1.719524
Cl2	C15	1.720188
F3	C23	1.335095
O4	C14	1.344615
O4	C16	1.421380
O5	C14	1.204010
O6	C21	1.360648
O6	C24	1.370803
N7	C18	1.148151
C8	C9	1.490076
C8	C10	1.525148
C8	C11	1.508630
C8	C12	1.507841
C9	H30	1.087532
C9	C13	1.479794
C9	C10	1.509007
C10	C14	1.470212
C10	H31	1.084143
C11	H33	1.091850
C11	H32	1.091357
C11	H34	1.090491
C12	H35	1.091841
C12	H37	1.091711
C12	H36	1.088630
C13	H38	1.084253
C13	C15	1.325349
C16	C17	1.508894
C16	C18	1.464631
C16	H39	1.095013
C17	C19	1.390807
C17	C20	1.385565
C19	C21	1.382228
C19	H40	1.084062
C20	C22	1.387717
C20	H41	1.082270
C21	C23	1.391305
C22	H42	1.082454
C22	C23	1.377173
C24	C26	1.388571
C24	C25	1.388150
C25	C27	1.389212
C25	H43	1.082971
C26	C28	1.386138
C26	H44	1.083077
C27	C29	1.386955
C27	H45	1.082606
C28	C29	1.389340
C28	H46	1.082427
C29	H47	1.082134

Solvation input


CPCM Dielectric	-0.03155540Eh
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	-2149.93727616	Eh
Nuclear Repulsion	2917.06915119	Eh
Electronic Energy	-5067.00642736	Eh
One Electron Energy	-8747.66062891	Eh
Two Electron Energy	3680.65420156	Eh
Potential Energy	-4293.41441105	Eh
Kinetic Energy	2143.47713489	Eh
Virial Ratio	2.00301386
Dispersion correction	-0.024952440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31380	-0.33717	-0.65097
y	-28.41118	28.36842	-0.04276
z	16.23157	-14.72483	1.50674
μ [Debye]			4.17341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93727616	Eh
Final Single Point Energy	-2149.9622286
CPCM Dielectric	-0.0315554	Eh
Nuclear Repulsion	2917.06915119	Eh
Dispersion correction	-0.024952440	Eh

Report data

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