Cyfluthrin_CONF159_octanol

Title:	Cyfluthrin_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455057
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_CONF159_octanol
Cl	-3.330939	5.559865	-1.249609
Cl	-5.797644	4.063751	-1.280085
F	4.395693	-2.074012	2.864477
O	0.232268	0.272366	-0.998579
O	0.722715	2.451033	-0.794396
O	3.050982	-3.771159	1.377518
N	1.239328	-1.620502	-3.516504
C	-1.626631	2.301529	1.286570
C	-2.094791	2.957491	0.020510
C	-1.392455	1.615558	-0.048236
C	-2.618853	1.629240	2.204644
C	-0.488658	2.954990	2.030622
C	-3.515373	3.024775	-0.343067
C	-0.047474	1.538244	-0.643078
C	-4.121508	4.075426	-0.881759
C	1.545451	-0.015303	-1.480369
C	2.372012	-0.605313	-0.366524
C	1.366608	-0.924138	-2.612530
C	2.310681	-1.963683	-0.068260
C	3.130865	0.251624	0.418109
C	3.000608	-2.465294	1.024233
C	3.821241	-0.243605	1.513998
C	3.741601	-1.585063	1.807687
C	2.067076	-4.641511	0.973785
C	0.730748	-4.406147	1.268143
C	2.463331	-5.797878	0.320174
C	-0.217295	-5.345577	0.889283
C	1.504781	-6.734695	-0.042604
C	0.163533	-6.510366	0.234580
H	-1.489571	3.799578	-0.296272
H	-2.018184	0.748917	-0.228941
H	-2.102352	0.929449	2.864448
H	-3.120405	2.367544	2.833638
H	-3.385100	1.065957	1.673357
H	0.163635	3.547312	1.392446
H	-0.893847	3.625336	2.791345
H	0.123520	2.209299	2.543227
H	-4.127672	2.148514	-0.164031
H	2.028240	0.886275	-1.867405
H	1.730994	-2.636721	-0.689217
H	3.186797	1.306527	0.185592
H	4.413955	0.410567	2.140224
H	0.429546	-3.505589	1.789917
H	3.511362	-5.965942	0.104468
H	-1.260596	-5.166847	1.115986
H	1.812180	-7.640720	-0.549421
H	-0.581421	-7.240527	-0.053939

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	1.721590
Cl2	C15	1.722856
F3	C23	1.335557
O4	C16	1.428049
O4	C14	1.344278
O5	C14	1.203857
O6	C24	1.374258
O6	C21	1.353747
N7	C18	1.148169
C8	C9	1.500789
C8	C12	1.508512
C8	C11	1.509747
C8	C10	1.518915
C9	C13	1.467913
C9	H30	1.084321
C9	C10	1.516175
C10	C14	1.472681
C10	H31	1.084093
C11	H32	1.091706
C11	H34	1.089352
C11	H33	1.091916
C12	H37	1.092511
C12	H36	1.091898
C12	H35	1.087934
C13	C15	1.327199
C13	H38	1.083881
C16	C17	1.507304
C16	C18	1.462790
C16	H39	1.093492
C17	C19	1.392082
C17	C20	1.387749
C19	H40	1.083792
C19	C21	1.386057
C20	H41	1.081671
C20	C22	1.386666
C21	C23	1.392005
C22	C23	1.375538
C22	H42	1.082317
C24	C25	1.388458
C24	C26	1.386149
C25	H43	1.083501
C25	C27	1.387389
C26	H44	1.083118
C26	C28	1.388543
C27	C29	1.389388
C27	H45	1.082504
C28	H46	1.082700
C28	C29	1.387840
C29	H47	1.082282

Solvation input


CPCM Dielectric	-0.03083001Eh
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	-2149.93867096	Eh
Nuclear Repulsion	2865.23421293	Eh
Electronic Energy	-5015.17288389	Eh
One Electron Energy	-8643.34437991	Eh
Two Electron Energy	3628.17149602	Eh
Potential Energy	-4293.38462656	Eh
Kinetic Energy	2143.44595560	Eh
Virial Ratio	2.00302910
Dispersion correction	-0.023386939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.22436	-7.74401	-0.51965
y	-19.63596	19.41028	-0.22568
z	14.88679	-13.20230	1.68449
μ [Debye]			4.51732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93867096	Eh
Final Single Point Energy	-2149.9620579
CPCM Dielectric	-0.03083001	Eh
Nuclear Repulsion	2865.23421293	Eh
Dispersion correction	-0.023386939	Eh

Report data

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