Cyfluthrin_CONF313_octanol

Title:	Cyfluthrin_CONF313_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455118
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_CONF313_octanol
Cl	-4.253797	2.549995	0.441377
Cl	-5.170526	5.269741	0.105769
F	4.875752	-2.087535	-1.027041
O	-0.367802	1.028067	0.668215
O	-1.068994	0.421965	-1.365645
O	2.910304	-3.851341	-0.728169
N	0.100617	-0.473769	3.564236
C	-0.712820	3.511059	-1.944662
C	-2.149316	3.210462	-1.696368
C	-1.116649	2.728909	-0.700972
C	-0.197517	4.903709	-1.674773
C	-0.018305	2.827892	-3.095890
C	-3.109695	4.255390	-1.278078
C	-0.869572	1.288077	-0.554365
C	-4.055243	4.051329	-0.372378
C	-0.051844	-0.319262	0.959635
C	1.269699	-0.760337	0.368631
C	0.021212	-0.387070	2.422058
C	1.446717	-2.104806	0.074056
C	2.306635	0.143013	0.177385
C	2.671829	-2.558256	-0.390065
C	3.525121	-0.301572	-0.312182
C	3.699307	-1.643266	-0.576460
C	2.501477	-4.859754	0.106814
C	2.524731	-4.738387	1.490344
C	2.105913	-6.044316	-0.497093
C	2.135083	-5.819487	2.268383
C	1.730047	-7.119234	0.294958
C	1.735920	-7.011138	1.678910
H	-2.575502	2.427791	-2.319723
H	-1.048752	3.288688	0.224685
H	-0.670908	5.369056	-0.809438
H	0.877251	4.881312	-1.486950
H	-0.368302	5.550727	-2.537405
H	-0.456948	1.866165	-3.352291
H	-0.081222	3.460859	-3.983064
H	1.039743	2.671215	-2.878396
H	-3.056572	5.231847	-1.746138
H	-0.851699	-0.996001	0.639605
H	0.630150	-2.804158	0.211749
H	2.183805	1.193445	0.405101
H	4.343072	0.389323	-0.469725
H	2.846079	-3.820510	1.966758
H	2.096872	-6.123039	-1.577048
H	2.151371	-5.725555	3.346610
H	1.422442	-8.043091	-0.177620
H	1.434212	-7.849121	2.293215

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	1.719193
Cl2	C15	1.719595
F3	C23	1.335822
O4	C16	1.414231
O4	C14	1.346878
O5	C14	1.203368
O6	C24	1.371580
O6	C21	1.357665
N7	C18	1.148213
C8	C12	1.508109
C8	C11	1.509255
C8	C9	1.488465
C8	C10	1.523680
C9	C13	1.479584
C9	C10	1.512980
C9	H30	1.087557
C10	C14	1.469196
C10	H31	1.083883
C11	H32	1.090620
C11	H34	1.091757
C11	H33	1.091286
C12	H36	1.091643
C12	H35	1.087689
C12	H37	1.091475
C13	C15	1.325139
C13	H38	1.084145
C16	C18	1.465816
C16	H39	1.095519
C16	C17	1.513377
C17	C19	1.387698
C17	C20	1.388471
C19	H40	1.083898
C19	C21	1.386335
C20	H41	1.081827
C20	C22	1.386377
C21	C23	1.388402
C22	C23	1.378523
C22	H42	1.082220
C24	C26	1.387214
C24	C25	1.389038
C25	H43	1.082928
C25	C27	1.387785
C26	C28	1.387108
C26	H44	1.082858
C27	H45	1.082433
C27	C29	1.388107
C28	C29	1.388180
C28	H46	1.082341
C29	H47	1.081949

Solvation input


CPCM Dielectric	-0.03228859Eh
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	-2149.93654728	Eh
Nuclear Repulsion	2886.67631814	Eh
Electronic Energy	-5036.61286542	Eh
One Electron Energy	-8686.62285264	Eh
Two Electron Energy	3650.00998722	Eh
Potential Energy	-4293.41207790	Eh
Kinetic Energy	2143.47553062	Eh
Virial Ratio	2.00301427
Dispersion correction	-0.024450190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.12002	-17.98675	0.13327
y	-7.45579	8.63709	1.18130
z	-10.52807	9.21570	-1.31237
μ [Debye]			4.50089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93654728	Eh
Final Single Point Energy	-2149.96099747
CPCM Dielectric	-0.03228859	Eh
Nuclear Repulsion	2886.67631814	Eh
Dispersion correction	-0.024450190	Eh

Report data

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