Cyfluthrin_CONF122_octanol

Title:	Cyfluthrin_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455036
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_CONF122_octanol
Cl	-5.093611	2.465315	0.946094
Cl	-5.215440	4.820408	-0.712985
F	4.647190	-3.241711	-1.676502
O	1.170886	1.660930	-0.120981
O	-0.396179	0.480621	0.962586
O	2.538236	-3.658963	-0.163947
N	3.761995	3.192250	1.223577
C	-1.889283	0.951069	-1.777542
C	-2.487221	1.790418	-0.685712
C	-0.991160	1.827973	-0.923359
C	-2.032157	1.370099	-3.220285
C	-1.896689	-0.546404	-1.589858
C	-3.266549	3.002172	-0.966002
C	-0.089031	1.240524	0.080830
C	-4.369850	3.370353	-0.327073
C	2.190110	1.162116	0.745699
C	2.902641	-0.005943	0.110361
C	3.077510	2.298723	0.996546
C	2.385475	-1.282495	0.326159
C	4.000743	0.173661	-0.715991
C	2.974297	-2.381896	-0.275384
C	4.594793	-0.923814	-1.323323
C	4.081537	-2.178719	-1.097531
C	1.692231	-4.026526	0.855186
C	0.514899	-4.670858	0.507998
C	2.031057	-3.824943	2.186576
C	-0.333541	-5.123296	1.509600
C	1.166263	-4.268440	3.176460
C	-0.015699	-4.918122	2.844630
H	-2.791768	1.231247	0.191760
H	-0.599569	2.704552	-1.426821
H	-1.925863	2.444198	-3.366732
H	-1.267641	0.883016	-3.827883
H	-3.006429	1.072062	-3.611838
H	-1.902469	-0.850096	-0.545439
H	-2.790161	-0.967035	-2.054242
H	-1.029480	-1.003353	-2.070632
H	-2.915653	3.662053	-1.750744
H	1.770345	0.866910	1.711764
H	1.522065	-1.411572	0.965605
H	4.413718	1.157839	-0.896246
H	5.457044	-0.802881	-1.965916
H	0.269278	-4.825562	-0.535283
H	2.957799	-3.331685	2.453374
H	-1.248985	-5.634280	1.239999
H	1.425539	-4.110045	4.215266
H	-0.681491	-5.266649	3.623214

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	1.721592
Cl2	C15	1.722385
F3	C23	1.336085
O4	C16	1.427854
O4	C14	1.343451
O5	C14	1.203863
O6	C21	1.354056
O6	C24	1.374576
N7	C18	1.148239
C8	C12	1.509207
C8	C10	1.518293
C8	C11	1.509141
C8	C9	1.501376
C9	H30	1.084149
C9	C10	1.515284
C9	C13	1.467741
C10	C14	1.472185
C10	H31	1.084070
C11	H32	1.089235
C11	H34	1.091488
C11	H33	1.091288
C12	H35	1.087692
C12	H36	1.091272
C12	H37	1.091786
C13	H38	1.083693
C13	C15	1.327050
C16	C17	1.508548
C16	H39	1.093906
C16	C18	1.463652
C17	C19	1.394136
C17	C20	1.385981
C19	H40	1.082141
C19	C21	1.384647
C20	H41	1.082426
C20	C22	1.387876
C21	C23	1.393982
C22	H42	1.082140
C22	C23	1.374482
C24	C25	1.386295
C24	C26	1.388538
C25	H43	1.082912
C25	C27	1.388437
C26	H44	1.083206
C26	C28	1.387238
C27	C29	1.387597
C27	H45	1.082510
C28	C29	1.388968
C28	H46	1.082327
C29	H47	1.082101

Solvation input


CPCM Dielectric	-0.03017104Eh
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	-2149.93859495	Eh
Nuclear Repulsion	2900.89580627	Eh
Electronic Energy	-5050.83440122	Eh
One Electron Energy	-8714.79260929	Eh
Two Electron Energy	3663.95820808	Eh
Potential Energy	-4293.39096053	Eh
Kinetic Energy	2143.45236558	Eh
Virial Ratio	2.00302607
Dispersion correction	-0.023703676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.48861	-8.07329	-0.58468
y	-20.05713	19.09538	-0.96174
z	-5.98021	5.02289	-0.95732
μ [Debye]			3.75573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93859495	Eh
Final Single Point Energy	-2149.96229863
CPCM Dielectric	-0.03017104	Eh
Nuclear Repulsion	2900.89580627	Eh
Dispersion correction	-0.023703676	Eh

Report data

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