Tralomethrin_CONF15_octanol

Title:	Tralomethrin_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464680
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF15_octanol
Br	3.899265	-0.992719	0.264301
Br	1.713574	1.644735	0.491993
Br	-0.445829	-0.242043	1.763378
Br	2.345800	0.104498	3.152948
O	-2.171122	-2.786384	-0.711417
O	-1.322795	-1.254140	-2.098313
O	-3.830207	2.587571	-0.716651
N	-4.180052	-2.314332	-3.464923
C	1.395774	-2.755491	-1.435336
C	1.260389	-1.495656	-0.643040
C	0.125390	-2.496022	-0.648864
C	1.987942	-1.236144	0.643205
C	2.230745	-3.907988	-0.931428
C	1.409869	-2.626533	-2.938301
C	-1.156592	-2.092592	-1.251154
C	1.459547	-0.025385	1.435050
C	-3.502052	-2.334870	-0.942008
C	-3.755125	-1.034487	-0.217052
C	-3.837902	-2.296916	-2.368645
C	-3.744097	0.189176	-0.868253
C	-3.912612	-1.092777	1.165042
C	-3.845455	1.358356	-0.124071
C	-4.047522	0.080182	1.889971
C	-4.000211	1.311861	1.252575
C	-2.951411	2.843931	-1.735823
C	-3.380777	3.710159	-2.731315
C	-1.666776	2.313758	-1.764517
C	-2.516204	4.045937	-3.763085
C	-0.819424	2.646108	-2.811246
C	-1.236339	3.511175	-3.813370
H	1.096105	-0.614108	-1.255496
H	0.024467	-3.112635	0.237258
H	1.926945	-2.106019	1.302433
H	3.267912	-3.805991	-1.251903
H	2.220529	-4.007573	0.154081
H	1.849735	-4.844108	-1.343184
H	2.438374	-2.511530	-3.284399
H	1.001636	-3.523828	-3.406577
H	0.845841	-1.770271	-3.301308
H	-4.126539	-3.119000	-0.507416
H	-3.645905	0.242065	-1.945157
H	-3.930987	-2.049425	1.672504
H	-4.178477	0.039053	2.963243
H	-4.084254	2.230667	1.818859
H	-4.382432	4.119951	-2.695278
H	-1.323106	1.647966	-0.983525
H	-2.852468	4.723672	-4.537118
H	0.177128	2.224273	-2.839803
H	-0.568318	3.766622	-4.625241

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	1.963665
Br2	C16	1.934732
Br3	C16	1.945558
Br4	C16	1.937392
O5	C17	1.424223
O5	C15	1.342362
O6	C15	1.203455
O7	C25	1.369932
O7	C22	1.364681
N8	C19	1.148562
C9	C14	1.508553
C9	C11	1.516489
C9	C13	1.509751
C9	C10	1.494405
C10	H31	1.085918
C10	C12	1.500369
C10	C11	1.512940
C11	C15	1.472748
C11	H32	1.084255
C12	C16	1.540181
C12	H33	1.093154
C13	H35	1.090115
C13	H36	1.091344
C13	H34	1.090332
C14	H39	1.087698
C14	H38	1.091364
C14	H37	1.091253
C17	H40	1.092572
C17	C19	1.466127
C17	C18	1.510167
C18	C21	1.392258
C18	C20	1.386195
C20	H41	1.082664
C20	C22	1.389627
C21	H42	1.083065
C21	C23	1.385480
C22	C24	1.386097
C23	H43	1.082014
C23	C24	1.387640
C24	H44	1.082564
C25	C26	1.387700
C25	C27	1.390034
C26	H45	1.082839
C26	C28	1.387365
C27	H46	1.082283
C27	C29	1.387121
C28	C30	1.388003
C28	H47	1.082370
C29	C30	1.387952
C29	H48	1.082532
C30	H49	1.081961

Solvation input


CPCM Dielectric	-0.03224237Eh
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	-11427.14262997	Eh
Nuclear Repulsion	5988.92908036	Eh
Electronic Energy	-17416.07171033	Eh
One Electron Energy	-27809.00753839	Eh
Two Electron Energy	10392.93582806	Eh
Potential Energy	-22834.78533125	Eh
Kinetic Energy	11407.64270128	Eh
Virial Ratio	2.00170937
Dispersion correction	-0.035569292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.37346	83.90816	0.53470
y	-17.77786	16.27679	-1.50106
z	-73.56673	75.44301	1.87628
μ [Debye]			6.25691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14262997	Eh
Final Single Point Energy	-11427.17819926
CPCM Dielectric	-0.03224237	Eh
Nuclear Repulsion	5988.92908036	Eh
Dispersion correction	-0.035569292	Eh

Report data

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