Cyfluthrin_CONF351_octanol

Title:	Cyfluthrin_CONF351_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455137
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_CONF351_octanol
Cl	-2.599808	0.966883	-2.174721
Cl	-5.368942	0.621699	-1.421347
F	4.931558	-3.138838	1.367030
O	0.871569	1.359890	0.182929
O	0.420922	3.378843	-0.653466
O	2.521131	-3.454508	0.338194
N	2.091803	1.402972	-2.986739
C	-1.916107	3.224660	1.499174
C	-2.434249	2.991193	0.123095
C	-1.244941	2.190942	0.602617
C	-2.670267	2.648943	2.672165
C	-1.232183	4.532821	1.805161
C	-3.713045	2.291614	-0.130935
C	0.065893	2.415825	-0.022891
C	-3.872741	1.410138	-1.107399
C	2.176442	1.408522	-0.370211
C	2.921973	0.186093	0.101995
C	2.106141	1.422448	-1.838375
C	2.332594	-1.068587	-0.017946
C	4.190713	0.317366	0.642920
C	3.006769	-2.191889	0.428231
C	4.883863	-0.809302	1.064951
C	4.284682	-2.043495	0.959570
C	1.179029	-3.688176	0.507131
C	0.443400	-3.072105	1.511654
C	0.593259	-4.617014	-0.338876
C	-0.900746	-3.386301	1.650454
C	-0.748915	-4.930981	-0.178415
C	-1.502394	-4.312798	0.809304
H	-2.192373	3.764618	-0.602181
H	-1.435442	1.160454	0.880468
H	-1.999951	2.497480	3.519683
H	-3.459624	3.331422	2.993511
H	-3.132844	1.688019	2.443874
H	-0.473293	4.405535	2.579065
H	-0.756586	4.982583	0.936132
H	-1.966350	5.248718	2.179702
H	-4.570236	2.526456	0.489919
H	2.705785	2.314055	-0.056851
H	1.348436	-1.174432	-0.458823
H	4.647721	1.293692	0.738216
H	5.875844	-0.724726	1.489101
H	0.904483	-2.358352	2.182916
H	1.184278	-5.090764	-1.112495
H	-1.477839	-2.904726	2.429243
H	-1.206141	-5.657552	-0.837437
H	-2.550888	-4.553168	0.925751

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	1.719305
Cl2	C15	1.720121
F3	C23	1.335758
O4	C14	1.344051
O4	C16	1.418105
O5	C14	1.204605
O6	C21	1.355787
O6	C24	1.372727
N7	C18	1.148619
C8	C10	1.524090
C8	C12	1.507536
C8	C11	1.508680
C8	C9	1.488815
C9	C10	1.511554
C9	H30	1.087527
C9	C13	1.479615
C10	H31	1.084157
C10	C14	1.469734
C11	H32	1.091124
C11	H33	1.091845
C11	H34	1.090628
C12	H35	1.091349
C12	H37	1.091692
C12	H36	1.087975
C13	H38	1.084153
C13	C15	1.325136
C16	C18	1.469912
C16	H39	1.094709
C16	C17	1.507690
C17	C20	1.385472
C17	C19	1.391393
C19	C21	1.383977
C19	H40	1.083579
C20	C22	1.388506
C20	H41	1.082197
C21	C23	1.391906
C22	H42	1.082166
C22	C23	1.375993
C24	C25	1.389158
C24	C26	1.386216
C25	H43	1.082882
C25	C27	1.387340
C26	H44	1.082695
C26	C28	1.387715
C27	C29	1.388492
C27	H45	1.082341
C28	C29	1.387613
C28	H46	1.082253
C29	H47	1.081978

Solvation input


CPCM Dielectric	-0.03441169Eh
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	-2149.93744856	Eh
Nuclear Repulsion	2985.47402875	Eh
Electronic Energy	-5135.41147731	Eh
One Electron Energy	-8884.49337720	Eh
Two Electron Energy	3749.08189990	Eh
Potential Energy	-4293.41448847	Eh
Kinetic Energy	2143.47703991	Eh
Virial Ratio	2.00301399
Dispersion correction	-0.024502843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.47401	0.62672	-0.84729
y	11.29547	-10.63637	0.65910
z	22.98027	-19.87134	3.10893
μ [Debye]			8.36006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93744856	Eh
Final Single Point Energy	-2149.9619514
CPCM Dielectric	-0.03441169	Eh
Nuclear Repulsion	2985.47402875	Eh
Dispersion correction	-0.024502843	Eh

Report data

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