Tralomethrin_CONF123_octanol

Title:	Tralomethrin_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407686
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_CONF123_octanol
Br	3.788918	-2.643775	1.226007
Br	3.072498	-1.616119	-2.002503
Br	1.316883	0.708752	-0.840006
Br	4.334603	0.497260	-0.039771
O	-2.295579	-0.685799	0.424783
O	-1.487310	-2.299303	-0.890043
O	-6.190527	3.390301	0.642347
N	-2.840402	0.492669	-2.679382
C	0.313460	-2.835278	1.689081
C	1.072456	-2.174007	0.585147
C	-0.243194	-1.583743	1.029489
C	2.338697	-1.396054	0.787421
C	0.732692	-2.671580	3.130200
C	-0.283752	-4.189544	1.397865
C	-1.371453	-1.598567	0.081749
C	2.748386	-0.543686	-0.427715
C	-3.462284	-0.612769	-0.392156
C	-4.512214	0.144589	0.381722
C	-3.114506	0.010678	-1.673648
C	-4.816793	1.472529	0.116432
C	-5.165290	-0.540221	1.400918
C	-5.786933	2.112499	0.880904
C	-6.126803	0.111450	2.154468
C	-6.440177	1.437599	1.902439
C	-5.324421	4.324203	0.137092
C	-5.793094	5.135864	-0.885492
C	-4.054313	4.509794	0.668743
C	-4.982080	6.148876	-1.377212
C	-3.250231	5.518686	0.158802
C	-3.707648	6.341216	-0.862396
H	1.028381	-2.720491	-0.351518
H	-0.198522	-0.701008	1.657730
H	2.254428	-0.723531	1.645213
H	-0.131413	-2.806709	3.783089
H	1.472644	-3.423841	3.405358
H	1.151600	-1.689099	3.349213
H	0.431259	-4.968211	1.669038
H	-1.186602	-4.349789	1.989689
H	-0.536610	-4.332066	0.349363
H	-3.834827	-1.617277	-0.615024
H	-4.318995	2.004024	-0.685808
H	-4.929459	-1.578388	1.598998
H	-6.640415	-0.416580	2.946802
H	-7.196141	1.947028	2.486571
H	-6.787039	4.980305	-1.286246
H	-3.693691	3.883833	1.475723
H	-5.350400	6.785181	-2.171618
H	-2.260723	5.665906	0.572052
H	-3.076182	7.129264	-1.251085

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	1.962729
Br2	C16	1.932645
Br3	C16	1.946223
Br4	C16	1.936531
O5	C15	1.343438
O5	C17	1.426157
O6	C15	1.203675
O7	C22	1.361093
O7	C25	1.370254
N8	C19	1.148455
C9	C13	1.509760
C9	C14	1.508478
C9	C10	1.493996
C9	C11	1.520285
C10	H31	1.085324
C10	C12	1.499831
C10	C11	1.508902
C11	H32	1.084391
C11	C15	1.473567
C12	H33	1.093250
C12	C16	1.539783
C13	H36	1.090284
C13	H35	1.090476
C13	H34	1.091422
C14	H37	1.091374
C14	H39	1.087937
C14	H38	1.091363
C17	H40	1.094301
C17	C19	1.466921
C17	C18	1.508254
C18	C21	1.390767
C18	C20	1.388010
C20	C22	1.391097
C20	H41	1.083457
C21	C23	1.384565
C21	H42	1.082886
C22	C24	1.387714
C23	C24	1.385782
C23	H43	1.081853
C24	H44	1.082686
C25	C27	1.389342
C25	C26	1.387129
C26	H45	1.082926
C26	C28	1.387705
C27	C29	1.387246
C27	H46	1.083094
C28	C30	1.387879
C28	H47	1.082416
C29	C30	1.388752
C29	H48	1.082393
C30	H49	1.082057

Solvation input


CPCM Dielectric	-0.03217685Eh
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	-11427.14597124	Eh
Nuclear Repulsion	5526.33575332	Eh
Electronic Energy	-16953.48172456	Eh
One Electron Energy	-26884.16128649	Eh
Two Electron Energy	9930.67956193	Eh
Potential Energy	-22834.80229962	Eh
Kinetic Energy	11407.65632839	Eh
Virial Ratio	2.00170847
Dispersion correction	-0.028660061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-156.83614	155.92235	-0.91379
y	31.30520	-31.71216	-0.40696
z	34.21114	-31.26531	2.94583
μ [Debye]			7.90761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14597124	Eh
Final Single Point Energy	-11427.1746313
CPCM Dielectric	-0.03217685	Eh
Nuclear Repulsion	5526.33575332	Eh
Dispersion correction	-0.028660061	Eh

Report data

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