Cyfluthrin_CONF49_octanol

Title:	Cyfluthrin_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455155
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_CONF49_octanol
Cl	-2.222814	-0.740564	2.564418
Cl	-4.379399	0.835054	3.645210
F	4.019022	-3.358464	0.465295
O	0.924215	1.916169	-0.007052
O	0.838146	4.128146	-0.257773
O	1.992833	-2.909460	-1.171640
N	2.798394	2.684368	-2.735914
C	-2.091401	2.244526	-0.819925
C	-1.859180	1.661261	0.547036
C	-1.181844	2.960360	0.160933
C	-3.393934	2.936921	-1.140568
C	-1.516568	1.504768	-2.003216
C	-2.895819	1.686776	1.585849
C	0.273213	3.084581	-0.052388
C	-3.126619	0.723214	2.468591
C	2.317649	1.915635	-0.279890
C	2.807270	0.503308	-0.091253
C	2.567036	2.364347	-1.657235
C	2.164898	-0.530518	-0.765116
C	3.869454	0.236750	0.756134
C	2.560735	-1.840331	-0.563358
C	4.295515	-1.073327	0.935457
C	3.634839	-2.091208	0.287208
C	0.673064	-2.853314	-1.550454
C	-0.319123	-2.430301	-0.674887
C	0.360500	-3.286045	-2.828810
C	-1.638161	-2.426880	-1.103123
C	-0.966212	-3.293629	-3.237634
C	-1.967542	-2.856885	-2.382182
H	-1.218939	0.787423	0.555763
H	-1.601888	3.869526	0.577191
H	-3.270295	3.581232	-2.012719
H	-4.168006	2.204634	-1.378004
H	-3.761421	3.562115	-0.327881
H	-1.251974	2.200509	-2.802085
H	-0.633285	0.915992	-1.763402
H	-2.263319	0.815828	-2.402179
H	-3.533139	2.560874	1.647141
H	2.851060	2.594876	0.392132
H	1.349905	-0.315707	-1.445640
H	4.368290	1.039724	1.282611
H	5.123984	-1.302366	1.592833
H	-0.072463	-2.106323	0.328708
H	1.146747	-3.617222	-3.495555
H	-2.413456	-2.092339	-0.425938
H	-1.212465	-3.635810	-4.234446
H	-2.999511	-2.855772	-2.707343

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	1.722989
Cl2	C15	1.722323
F3	C23	1.336132
O4	C14	1.338300
O4	C16	1.419894
O5	C14	1.204309
O6	C21	1.354827
O6	C24	1.374206
N7	C18	1.148690
C8	C12	1.509256
C8	C11	1.509574
C8	C9	1.504230
C8	C10	1.517167
C9	C10	1.515097
C9	C13	1.467789
C9	H30	1.083318
C10	H31	1.084569
C10	C14	1.475848
C11	H34	1.089208
C11	H32	1.091362
C11	H33	1.091699
C12	H36	1.088282
C12	H35	1.091905
C12	H37	1.091534
C13	H38	1.083504
C13	C15	1.327009
C16	C17	1.506645
C16	C18	1.469903
C16	H39	1.094308
C17	C19	1.391233
C17	C20	1.384685
C19	H40	1.083268
C19	C21	1.383114
C20	H41	1.082027
C20	C22	1.389240
C21	C23	1.392875
C22	H42	1.082110
C22	C23	1.375791
C24	C25	1.389242
C24	C26	1.385333
C25	H43	1.083054
C25	C27	1.386816
C26	H44	1.082779
C26	C28	1.388294
C27	H45	1.082395
C27	C29	1.389024
C28	C29	1.387518
C28	H46	1.082295
C29	H47	1.081985

Solvation input


CPCM Dielectric	-0.03546050Eh
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	-2149.93707299	Eh
Nuclear Repulsion	3064.10790801	Eh
Electronic Energy	-5214.04498100	Eh
One Electron Energy	-9040.55524264	Eh
Two Electron Energy	3826.51026164	Eh
Potential Energy	-4293.39797890	Eh
Kinetic Energy	2143.46090591	Eh
Virial Ratio	2.00302136
Dispersion correction	-0.028177244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.98400	5.70831	-1.27569
y	9.97125	-10.09377	-0.12252
z	-24.45145	25.23818	0.78673
μ [Debye]			3.82229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93707299	Eh
Final Single Point Energy	-2149.96525023
CPCM Dielectric	-0.0354605	Eh
Nuclear Repulsion	3064.10790801	Eh
Dispersion correction	-0.028177244	Eh

Report data

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