Cyfluthrin_CONF2_octanol

Title:	Cyfluthrin_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455079
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_CONF2_octanol
Cl	-2.198185	-0.491893	-2.161705
Cl	-4.580178	-1.181893	-0.690761
F	4.180141	-3.075305	0.452155
O	0.924115	2.261835	-0.087954
O	1.119057	1.937609	2.112415
O	1.624833	-2.696016	-0.254938
N	2.844769	3.035249	-2.650192
C	-1.942798	3.166838	0.592952
C	-1.895269	1.816487	-0.056391
C	-1.053706	2.088229	1.182807
C	-3.130761	3.560186	1.438213
C	-1.352498	4.336987	-0.156543
C	-3.004048	0.857782	0.029611
C	0.419787	2.091640	1.144622
C	-3.219530	-0.136291	-0.823143
C	2.328695	2.168856	-0.239468
C	2.837189	0.751121	-0.083244
C	2.594805	2.659353	-1.594374
C	1.988693	-0.319752	-0.316123
C	4.152721	0.530409	0.299262
C	2.432702	-1.614424	-0.101598
C	4.620916	-0.765415	0.452158
C	3.754129	-1.822594	0.266826
C	0.375580	-2.670748	0.316983
C	-0.614570	-3.405071	-0.319123
C	0.102916	-1.978800	1.491064
C	-1.889631	-3.445304	0.224886
C	-1.180552	-2.023061	2.017564
C	-2.181367	-2.750892	1.390871
H	-1.336858	1.785312	-0.984043
H	-1.419783	1.664980	2.111424
H	-3.498621	2.752127	2.069320
H	-2.861674	4.386187	2.098660
H	-3.955614	3.896335	0.807001
H	-0.910591	5.057430	0.534514
H	-0.593579	4.053512	-0.881782
H	-2.143687	4.852025	-0.704216
H	-3.711800	0.960962	0.843277
H	2.851216	2.831367	0.459552
H	0.966476	-0.165290	-0.639396
H	4.817443	1.364471	0.484813
H	5.645086	-0.953671	0.746772
H	-0.388507	-3.936448	-1.235312
H	0.869603	-1.407934	1.999403
H	-2.661164	-4.015207	-0.276099
H	-1.393129	-1.478787	2.928820
H	-3.179752	-2.773975	1.806075

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	1.720856
Cl2	C15	1.721096
F3	C23	1.336083
O4	C16	1.415785
O4	C14	1.342593
O5	C14	1.203880
O6	C24	1.374178
O6	C21	1.358678
N7	C18	1.148273
C8	C11	1.510114
C8	C10	1.517172
C8	C12	1.509783
C8	C9	1.499117
C9	H30	1.083205
C9	C10	1.522394
C9	C13	1.468299
C10	H31	1.084196
C10	C14	1.473992
C11	H33	1.091273
C11	H34	1.091699
C11	H32	1.089301
C12	H35	1.091732
C12	H37	1.091416
C12	H36	1.087331
C13	C15	1.327329
C13	H38	1.083333
C16	C17	1.514247
C16	C18	1.465323
C16	H39	1.095709
C17	C20	1.387678
C17	C19	1.385982
C19	H40	1.083186
C19	C21	1.385403
C20	H41	1.082564
C20	C22	1.386270
C21	C23	1.387530
C22	H42	1.082202
C22	C23	1.379600
C24	C25	1.387176
C24	C26	1.389822
C25	H43	1.082990
C25	C27	1.386847
C26	H44	1.082638
C26	C28	1.387967
C27	C29	1.388106
C27	H45	1.082145
C28	C29	1.387124
C28	H46	1.082502
C29	H47	1.081527

Solvation input


CPCM Dielectric	-0.03310040Eh
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	-2149.93474198	Eh
Nuclear Repulsion	3169.29854146	Eh
Electronic Energy	-5319.23328343	Eh
One Electron Energy	-9251.69350129	Eh
Two Electron Energy	3932.46021785	Eh
Potential Energy	-4293.40176590	Eh
Kinetic Energy	2143.46702393	Eh
Virial Ratio	2.00301741
Dispersion correction	-0.031358768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.02645	4.81881	-1.20763
y	22.68781	-21.33586	1.35195
z	14.93315	-13.36702	1.56613
μ [Debye]			6.08913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93474198	Eh
Final Single Point Energy	-2149.96610075
CPCM Dielectric	-0.0331004	Eh
Nuclear Repulsion	3169.29854146	Eh
Dispersion correction	-0.031358768	Eh

Report data

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