Tralomethrin_CONF3_octanol

Title:	Tralomethrin_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407676
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_CONF3_octanol
Br	3.712114	-1.213489	-1.060540
Br	1.069313	1.037615	-1.047372
Br	0.464488	0.248182	1.927527
Br	3.281320	1.360535	1.167678
O	-1.577941	-2.845890	-0.238251
O	-1.649643	-3.066327	1.981766
O	-2.829812	1.978436	-1.445812
N	-3.727219	-3.503287	-2.657844
C	1.380014	-3.639396	-0.057952
C	1.225936	-2.153298	-0.109789
C	0.466051	-2.944164	0.934609
C	2.306494	-1.200117	0.311016
C	2.609724	-4.265296	0.558098
C	0.841440	-4.443835	-1.215667
C	-1.008455	-2.968162	0.967489
C	1.827961	0.243595	0.540402
C	-2.995070	-2.719551	-0.276188
C	-3.423259	-1.295530	-0.020276
C	-3.387328	-3.155426	-1.617611
C	-2.915311	-0.277848	-0.820264
C	-4.292400	-1.005164	1.019673
C	-3.299177	1.031027	-0.584085
C	-4.672999	0.311966	1.241940
C	-4.187233	1.333951	0.443679
C	-2.336258	3.170163	-0.994368
C	-2.388188	4.232505	-1.888058
C	-1.751577	3.328372	0.255780
C	-1.848720	5.457578	-1.526846
C	-1.224432	4.563417	0.606317
C	-1.267678	5.631937	-0.277710
H	0.631753	-1.806406	-0.948741
H	0.869620	-2.916051	1.940334
H	2.784064	-1.533381	1.236064
H	2.373765	-5.271774	0.907864
H	3.411403	-4.351922	-0.175932
H	2.993870	-3.711561	1.414792
H	0.032992	-3.952873	-1.751711
H	1.644038	-4.618442	-1.934427
H	0.483923	-5.418321	-0.878594
H	-3.474727	-3.396622	0.437196
H	-2.234794	-0.494587	-1.635614
H	-4.676903	-1.798571	1.647710
H	-5.360786	0.545389	2.043748
H	-4.502930	2.354876	0.618383
H	-2.841916	4.095228	-2.861810
H	-1.693321	2.504323	0.953930
H	-1.888109	6.281136	-2.228269
H	-0.768159	4.681906	1.580775
H	-0.850723	6.590188	0.002573

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	1.963953
Br2	C16	1.930555
Br3	C16	1.945044
Br4	C16	1.937339
O5	C17	1.423255
O5	C15	1.339057
O6	C15	1.203959
O7	C25	1.366605
O7	C22	1.363987
N8	C19	1.148311
C9	C10	1.494963
C9	C13	1.511111
C9	C14	1.509135
C9	C11	1.517845
C10	C12	1.501078
C10	H31	1.085001
C10	C11	1.514484
C11	H32	1.084039
C11	C15	1.475068
C12	C16	1.538153
C12	H33	1.093093
C13	H36	1.090007
C13	H34	1.091334
C13	H35	1.090410
C14	H37	1.087187
C14	H39	1.091357
C14	H38	1.091452
C17	C18	1.508865
C17	C19	1.463991
C17	H40	1.094264
C18	C21	1.386078
C18	C20	1.390564
C20	H41	1.083916
C20	C22	1.384300
C21	C23	1.388917
C21	H42	1.082482
C22	C24	1.391656
C23	H43	1.081866
C23	C24	1.384790
C24	H44	1.082808
C25	C27	1.389155
C25	C26	1.389226
C26	C28	1.386472
C26	H45	1.083008
C27	H46	1.081602
C27	C29	1.387838
C28	C30	1.388651
C28	H47	1.082494
C29	C30	1.387483
C29	H48	1.082494
C30	H49	1.081968

Solvation input


CPCM Dielectric	-0.03012283Eh
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	-11427.14266252	Eh
Nuclear Repulsion	5983.03483946	Eh
Electronic Energy	-17410.17750198	Eh
One Electron Energy	-27796.74466752	Eh
Two Electron Energy	10386.56716554	Eh
Potential Energy	-22834.79225144	Eh
Kinetic Energy	11407.64958892	Eh
Virial Ratio	2.00170877
Dispersion correction	-0.034658982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-87.06544	87.66900	0.60356
y	-25.39415	25.46772	0.07357
z	-8.34955	9.87347	1.52392
μ [Debye]			4.17043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14266252	Eh
Final Single Point Energy	-11427.1773215
CPCM Dielectric	-0.03012283	Eh
Nuclear Repulsion	5983.03483946	Eh
Dispersion correction	-0.034658982	Eh

Report data

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