Cyfluthrin_CONF55_octanol

Title:	Cyfluthrin_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455161
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_CONF55_octanol
Cl	-5.403511	1.368201	-0.411382
Cl	-5.817133	4.221919	-0.511224
F	4.101187	-2.716363	-2.095244
O	0.961826	1.950115	0.670100
O	-0.497522	0.269648	0.478816
O	3.194137	-3.531301	0.236484
N	3.699443	2.639219	2.359120
C	-1.297664	2.129670	-1.995122
C	-2.378384	2.074589	-0.951002
C	-0.959434	2.393220	-0.539645
C	-1.199730	3.316204	-2.922106
C	-0.894781	0.832741	-2.652718
C	-3.398848	3.124123	-0.840058
C	-0.191293	1.409139	0.243643
C	-4.690949	2.922065	-0.616001
C	1.862187	1.081776	1.346005
C	2.486237	0.067492	0.417151
C	2.884606	1.968479	1.906955
C	2.522172	-1.266293	0.797188
C	3.009150	0.470369	-0.804668
C	3.071462	-2.214012	-0.053943
C	3.561774	-0.471758	-1.657659
C	3.579558	-1.796313	-1.278225
C	2.284850	-4.165556	1.043920
C	2.793959	-5.086102	1.947471
C	0.916304	-3.958720	0.929116
C	1.921399	-5.810900	2.746094
C	0.057316	-4.681724	1.744666
C	0.551555	-5.607912	2.653588
H	-2.708320	1.072093	-0.702962
H	-0.734625	3.428326	-0.306948
H	-0.200591	3.369572	-3.357889
H	-1.913736	3.221075	-3.742513
H	-1.386050	4.267501	-2.424930
H	0.157479	0.854414	-2.943451
H	-1.053107	-0.040329	-2.022359
H	-1.483519	0.687101	-3.560523
H	-3.081004	4.154273	-0.948827
H	1.370569	0.576733	2.183774
H	2.116941	-1.563622	1.756600
H	2.990578	1.510595	-1.103662
H	3.972317	-0.181301	-2.615915
H	3.863761	-5.237633	2.018232
H	0.515283	-3.247888	0.217095
H	2.319159	-6.532401	3.447958
H	-1.009544	-4.519884	1.660823
H	-0.126525	-6.169138	3.282877

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	1.721658
Cl2	C15	1.723046
F3	C23	1.336454
O4	C16	1.421798
O4	C14	1.343207
O5	C14	1.203130
O6	C24	1.371508
O6	C21	1.354492
N7	C18	1.148174
C8	C9	1.503721
C8	C11	1.508891
C8	C10	1.517324
C8	C12	1.508898
C9	C13	1.468052
C9	C10	1.511344
C9	H30	1.084149
C10	H31	1.084496
C10	C14	1.473769
C11	H32	1.091345
C11	H34	1.089433
C11	H33	1.091752
C12	H36	1.088426
C12	H35	1.091900
C12	H37	1.091757
C13	H38	1.083543
C13	C15	1.326859
C16	H39	1.094812
C16	C18	1.465008
C16	C17	1.510291
C17	C20	1.388737
C17	C19	1.387336
C19	H40	1.083092
C19	C21	1.387197
C20	C22	1.385854
C20	H41	1.082503
C21	C23	1.389784
C22	H42	1.082204
C22	C23	1.377945
C24	C25	1.386723
C24	C26	1.388841
C25	H43	1.082795
C25	C27	1.387261
C26	H44	1.083085
C26	C28	1.387702
C27	H45	1.082308
C27	C29	1.387888
C28	H46	1.082318
C28	C29	1.388609
C29	H47	1.082022

Solvation input


CPCM Dielectric	-0.03290547Eh
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	-2149.93877834	Eh
Nuclear Repulsion	2896.83787981	Eh
Electronic Energy	-5046.77665815	Eh
One Electron Energy	-8706.61220329	Eh
Two Electron Energy	3659.83554514	Eh
Potential Energy	-4293.40436424	Eh
Kinetic Energy	2143.46558590	Eh
Virial Ratio	2.00301997
Dispersion correction	-0.024353095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.96107	-15.59312	-0.63205
y	-9.03592	9.19674	0.16082
z	-5.10842	4.25086	-0.85756
μ [Debye]			2.73850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93877834	Eh
Final Single Point Energy	-2149.96313143
CPCM Dielectric	-0.03290547	Eh
Nuclear Repulsion	2896.83787981	Eh
Dispersion correction	-0.024353095	Eh

Report data

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