Cyfluthrin_CONF130_octanol

Title:	Cyfluthrin_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455042
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_CONF130_octanol
Cl	-5.330772	2.239361	0.452843
Cl	-5.305803	4.976132	-0.459530
F	4.437221	-3.018751	-1.885974
O	1.047882	1.783243	0.262670
O	-0.573767	0.274861	0.574382
O	2.473535	-3.700684	-0.289406
N	3.652008	2.711427	2.051374
C	-1.673004	1.618768	-2.048135
C	-2.465490	2.076824	-0.857828
C	-0.952188	2.175011	-0.833970
C	-1.613225	2.473894	-3.290390
C	-1.652520	0.140720	-2.349732
C	-3.248951	3.317987	-0.883123
C	-0.188983	1.297472	0.068812
C	-4.459478	3.478546	-0.364001
C	1.926668	1.008602	1.076133
C	2.616112	-0.071150	0.278575
C	2.889090	1.971801	1.616118
C	2.216525	-1.394462	0.436215
C	3.605575	0.259432	-0.637444
C	2.826582	-2.393932	-0.306190
C	4.223047	-0.736040	-1.378061
C	3.838153	-2.044761	-1.195340
C	1.900755	-4.276671	0.815051
C	0.807990	-5.101825	0.594949
C	2.428042	-4.112633	2.088780
C	0.239860	-5.777702	1.665101
C	1.840774	-4.784739	3.151254
C	0.749771	-5.618993	2.946209
H	-2.875442	1.273594	-0.255994
H	-0.527762	3.163201	-0.970176
H	-0.745119	2.198363	-3.891484
H	-2.503351	2.321467	-3.903374
H	-1.531874	3.538668	-3.075333
H	-1.806491	-0.483348	-1.472585
H	-2.449232	-0.093680	-3.057840
H	-0.706611	-0.149253	-2.811168
H	-2.811664	4.182911	-1.367313
H	1.393288	0.574168	1.927081
H	1.429377	-1.641059	1.137173
H	3.915137	1.287471	-0.777663
H	5.006467	-0.497978	-2.085501
H	0.414408	-5.221279	-0.406818
H	3.288800	-3.476872	2.255604
H	-0.607363	-6.428801	1.492366
H	2.249271	-4.659836	4.145661
H	0.303665	-6.145848	3.779365

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	1.721037
Cl2	C15	1.722834
F3	C23	1.335857
O4	C16	1.426203
O4	C14	1.342903
O5	C14	1.203907
O6	C24	1.371008
O6	C21	1.353708
N7	C18	1.148276
C8	C9	1.501559
C8	C12	1.508644
C8	C11	1.509308
C8	C10	1.517623
C9	C13	1.467970
C9	C10	1.516672
C9	H30	1.084179
C10	H31	1.084071
C10	C14	1.472268
C11	H34	1.089317
C11	H32	1.091256
C11	H33	1.091470
C12	H37	1.091674
C12	H36	1.091380
C12	H35	1.087453
C13	C15	1.326892
C13	H38	1.083399
C16	C17	1.509071
C16	H39	1.094230
C16	C18	1.464784
C17	C19	1.391285
C17	C20	1.388313
C19	H40	1.082476
C19	C21	1.386461
C20	H41	1.082753
C20	C22	1.385911
C21	C23	1.391325
C22	H42	1.082078
C22	C23	1.376329
C24	C26	1.388282
C24	C25	1.386888
C25	H43	1.082919
C25	C27	1.387374
C26	H44	1.083017
C26	C28	1.387610
C27	H45	1.082384
C27	C29	1.387961
C28	H46	1.082273
C28	C29	1.388636
C29	H47	1.082005

Solvation input


CPCM Dielectric	-0.03103547Eh
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	-2149.93906139	Eh
Nuclear Repulsion	2875.92537870	Eh
Electronic Energy	-5025.86444010	Eh
One Electron Energy	-8664.96055213	Eh
Two Electron Energy	3639.09611204	Eh
Potential Energy	-4293.40344619	Eh
Kinetic Energy	2143.46438480	Eh
Virial Ratio	2.00302066
Dispersion correction	-0.023333223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.65563	-12.04504	-0.38941
y	-16.57353	16.17482	-0.39871
z	-6.95845	5.98224	-0.97622
μ [Debye]			2.85725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93906139	Eh
Final Single Point Energy	-2149.96239462
CPCM Dielectric	-0.03103547	Eh
Nuclear Repulsion	2875.9253787	Eh
Dispersion correction	-0.023333223	Eh

Report data

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