Cyfluthrin_CONF82_octanol

Title:	Cyfluthrin_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455184
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_CONF82_octanol
Cl	-3.195494	5.539241	-1.673905
Cl	-5.724827	4.164729	-1.501234
F	4.701450	-1.976175	2.504481
O	0.046015	0.305564	-0.972154
O	0.780160	2.385163	-0.595873
O	2.504998	-3.347963	1.943113
N	0.857974	-1.890308	-3.310579
C	-1.664233	2.546731	1.339557
C	-2.088708	3.112799	0.016876
C	-1.431026	1.742239	0.076069
C	-2.692854	1.984847	2.291608
C	-0.521082	3.226955	2.052009
C	-3.498302	3.187104	-0.383761
C	-0.093767	1.561169	-0.512313
C	-4.051913	4.166345	-1.087029
C	1.315855	-0.052495	-1.510638
C	2.238858	-0.567223	-0.436357
C	1.039253	-1.082947	-2.514249
C	1.919193	-1.742779	0.235200
C	3.378108	0.146701	-0.095620
C	2.755727	-2.223157	1.227197
C	4.213135	-0.321172	0.909125
C	3.899355	-1.499834	1.549153
C	1.998436	-4.455024	1.308647
C	1.039727	-5.187824	1.991284
C	2.454600	-4.862637	0.061638
C	0.530736	-6.343375	1.415708
C	1.927201	-6.013256	-0.505829
C	0.965952	-6.757560	0.164817
H	-1.450090	3.904735	-0.358239
H	-2.094078	0.894474	-0.053050
H	-3.185236	2.789052	2.841237
H	-3.463180	1.394244	1.797053
H	-2.207146	1.334932	3.021496
H	0.146241	3.765497	1.384679
H	-0.923125	3.950470	2.762940
H	0.072188	2.506969	2.618277
H	-4.151252	2.375305	-0.086418
H	1.777325	0.790413	-2.033240
H	1.021348	-2.294994	-0.019483
H	3.624327	1.066024	-0.610493
H	5.108483	0.220392	1.185979
H	0.698234	-4.857769	2.964374
H	3.211856	-4.297046	-0.467026
H	-0.217006	-6.916392	1.948554
H	2.277795	-6.329681	-1.479695
H	0.561053	-7.654769	-0.284084

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	1.721255
Cl2	C15	1.723430
F3	C23	1.335256
O4	C14	1.344447
O4	C16	1.425014
O5	C14	1.204034
O6	C21	1.356683
O6	C24	1.372857
N7	C18	1.148406
C8	C9	1.500032
C8	C12	1.509002
C8	C10	1.515914
C8	C11	1.510025
C9	C13	1.467306
C9	H30	1.084300
C9	C10	1.521343
C10	C14	1.472155
C10	H31	1.083981
C11	H34	1.091347
C11	H33	1.089403
C11	H32	1.091457
C12	H37	1.091333
C12	H36	1.091117
C12	H35	1.086590
C13	C15	1.326644
C13	H38	1.083409
C16	C17	1.506970
C16	H39	1.093874
C16	C18	1.464778
C17	C20	1.386968
C17	C19	1.391081
C19	C21	1.383694
C19	H40	1.084403
C20	C22	1.387692
C20	H41	1.082069
C21	C23	1.390948
C22	C23	1.377439
C22	H42	1.082399
C24	C25	1.386403
C24	C26	1.388980
C25	H43	1.082801
C25	C27	1.387681
C26	H44	1.082966
C26	C28	1.387117
C27	H45	1.082308
C27	C29	1.387693
C28	C29	1.388436
C28	H46	1.082338
C29	H47	1.081868

Solvation input


CPCM Dielectric	-0.03132517Eh
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	-2149.93940472	Eh
Nuclear Repulsion	2859.96644853	Eh
Electronic Energy	-5009.90585325	Eh
One Electron Energy	-8633.06811950	Eh
Two Electron Energy	3623.16226625	Eh
Potential Energy	-4293.40311545	Eh
Kinetic Energy	2143.46371073	Eh
Virial Ratio	2.00302114
Dispersion correction	-0.023289066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.33801	-8.55257	-0.21456
y	-18.99638	19.05435	0.05797
z	16.09218	-14.79018	1.30201
μ [Debye]			3.35731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93940472	Eh
Final Single Point Energy	-2149.96269379
CPCM Dielectric	-0.03132517	Eh
Nuclear Repulsion	2859.96644853	Eh
Dispersion correction	-0.023289066	Eh

Report data

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