Tralomethrin_CONF20_octanol

Title:	Tralomethrin_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443645
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF20_octanol
Br	3.705195	-1.516460	-0.773785
Br	1.263883	0.886710	-1.140540
Br	0.207087	0.240896	1.736899
Br	3.175729	1.148118	1.343525
O	-1.739294	-2.811794	-0.439181
O	-2.011122	-3.083929	1.759927
O	-2.165247	2.168097	-1.113056
N	-3.685771	-2.940282	-3.095894
C	1.151003	-3.777301	0.011178
C	1.076578	-2.285631	-0.078616
C	0.189275	-3.017636	0.904909
C	2.157645	-1.375914	0.429175
C	2.284611	-4.456026	0.744297
C	0.670053	-4.576082	-1.175704
C	-1.281628	-2.985878	0.806966
C	1.744463	0.102040	0.557655
C	-3.127892	-2.519419	-0.579294
C	-3.400700	-1.088438	-0.184032
C	-3.425994	-2.757746	-1.992392
C	-2.736293	-0.069747	-0.851363
C	-4.236320	-0.804232	0.886881
C	-2.890380	1.244427	-0.432102
C	-4.385462	0.513288	1.292689
C	-3.710921	1.541699	0.651298
C	-2.431620	3.506136	-0.986928
C	-1.412577	4.331654	-0.537633
C	-3.660403	4.031306	-1.365599
C	-1.624206	5.702440	-0.475279
C	-3.863310	5.401017	-1.286096
C	-2.848839	6.240760	-0.843793
H	0.579620	-1.928095	-0.974378
H	0.502390	-2.987259	1.942559
H	2.511887	-1.700480	1.411178
H	3.139748	-4.609214	0.085443
H	2.625796	-3.902631	1.619365
H	1.957889	-5.437112	1.093606
H	1.518879	-4.804344	-1.822692
H	0.236685	-5.524919	-0.854746
H	-0.066275	-4.055540	-1.783360
H	-3.743619	-3.208031	0.007246
H	-2.084181	-0.284712	-1.690052
H	-4.753556	-1.600833	1.405561
H	-5.024666	0.747319	2.133831
H	-3.827784	2.557700	1.004895
H	-0.459945	3.906661	-0.247492
H	-4.448910	3.380954	-1.724446
H	-0.826542	6.348524	-0.131861
H	-4.819653	5.813579	-1.580511
H	-3.011664	7.309223	-0.791022

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C12	1.965140
Br2	C16	1.931458
Br3	C16	1.942530
Br4	C16	1.939173
O5	C17	1.425945
O5	C15	1.338897
O6	C15	1.204122
O7	C25	1.370114
O7	C22	1.357454
N8	C19	1.148268
C9	C10	1.496222
C9	C13	1.511026
C9	C14	1.509322
C9	C11	1.516828
C10	C12	1.501380
C10	H31	1.084983
C10	C11	1.513426
C11	H32	1.084288
C11	C15	1.474502
C12	H33	1.093234
C12	C16	1.539992
C13	H35	1.090136
C13	H36	1.091464
C13	H34	1.090328
C14	H39	1.087377
C14	H38	1.091381
C14	H37	1.091422
C17	C18	1.509425
C17	C19	1.463732
C17	H40	1.094228
C18	C21	1.387764
C18	C20	1.387263
C20	H41	1.083909
C20	C22	1.388011
C21	C23	1.386644
C21	H42	1.082190
C22	C24	1.391191
C23	H43	1.082068
C23	C24	1.387089
C24	H44	1.082103
C25	C27	1.388921
C25	C26	1.386288
C26	C28	1.388427
C26	H45	1.082732
C27	C29	1.386939
C27	H46	1.083269
C28	H47	1.082418
C28	C30	1.387558
C29	H48	1.082349
C29	C30	1.389227
C30	H49	1.082086

Solvation input


CPCM Dielectric	-0.02936389Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.14170730	Eh
Nuclear Repulsion	5948.87095995	Eh
Electronic Energy	-17376.01266724	Eh
One Electron Energy	-27728.78927344	Eh
Two Electron Energy	10352.77660619	Eh
Potential Energy	-22834.79351739	Eh
Kinetic Energy	11407.65181009	Eh
Virial Ratio	2.00170849
Dispersion correction	-0.034423110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-94.34619	94.51423	0.16804
y	-16.92879	17.19384	0.26504
z	-11.73678	13.20181	1.46504
μ [Debye]			3.80830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1417073	Eh
Final Single Point Energy	-11427.17613041
CPCM Dielectric	-0.02936389	Eh
Nuclear Repulsion	5948.87095995	Eh
Dispersion correction	-0.034423110	Eh

Report data

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