Tralomethrin_CONF93_octanol

Title:	Tralomethrin_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407625
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_CONF93_octanol
Br	3.958011	-1.704567	-1.011086
Br	3.294796	-0.163404	2.021825
Br	0.848533	-2.091396	2.415786
Br	3.715539	-3.278819	2.027833
O	-2.351374	-0.797741	0.006197
O	-0.948275	0.939742	0.019706
O	-5.074631	4.368330	-0.976825
N	-5.320337	-1.522338	1.218462
C	0.646578	-1.025794	-1.908345
C	1.296416	-0.903877	-0.566504
C	-0.173230	-1.229944	-0.645442
C	2.265091	-1.922733	-0.042634
C	0.836522	-2.262800	-2.752860
C	0.498333	0.231316	-2.728161
C	-1.149141	-0.229618	-0.177671
C	2.530164	-1.850865	1.470374
C	-3.399836	0.062231	0.426651
C	-3.901490	0.965786	-0.677062
C	-4.468393	-0.837895	0.865707
C	-4.223707	2.278335	-0.372968
C	-4.056517	0.479860	-1.969989
C	-4.724289	3.112062	-1.365677
C	-4.542423	1.327908	-2.952412
C	-4.885094	2.641017	-2.662771
C	-5.059909	5.403423	-1.876593
C	-3.931710	5.687558	-2.635839
C	-6.190186	6.202435	-1.954393
C	-3.947986	6.784148	-3.484893
C	-6.188482	7.303261	-2.800321
C	-5.072284	7.595205	-3.571048
H	1.520078	0.118842	-0.279373
H	-0.467390	-2.259052	-0.472093
H	1.924782	-2.937265	-0.266387
H	-0.019431	-2.388314	-3.418110
H	1.727399	-2.175395	-3.375708
H	0.922691	-3.178215	-2.167470
H	-0.388927	0.177562	-3.361726
H	0.428602	1.133701	-2.124596
H	1.365256	0.342720	-3.381541
H	-3.095048	0.658226	1.293860
H	-4.091967	2.659284	0.632885
H	-3.806770	-0.544480	-2.215105
H	-4.669112	0.961430	-3.962617
H	-5.277628	3.277630	-3.445094
H	-3.047315	5.066373	-2.564657
H	-7.059803	5.968971	-1.352867
H	-3.070716	7.008437	-4.077832
H	-7.068343	7.930972	-2.857376
H	-5.075500	8.452056	-4.231883

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	1.962517
Br2	C16	1.932947
Br3	C16	1.944104
Br4	C16	1.937763
O5	C15	1.342362
O5	C17	1.419720
O6	C15	1.202792
O7	C22	1.360939
O7	C25	1.371575
N8	C19	1.148350
C9	C10	1.495891
C9	C14	1.508112
C9	C13	1.509791
C9	C11	1.519436
C10	H31	1.085552
C10	C11	1.507452
C10	C12	1.500280
C11	H32	1.084271
C11	C15	1.473725
C12	C16	1.537733
C12	H33	1.093230
C13	H36	1.089996
C13	H34	1.091314
C13	H35	1.090523
C14	H38	1.087866
C14	H39	1.091271
C14	H37	1.091570
C17	H40	1.095517
C17	C19	1.464517
C17	C18	1.512035
C18	C20	1.385309
C18	C21	1.389898
C20	C22	1.389660
C20	H41	1.083613
C21	H42	1.082464
C21	C23	1.385801
C22	C24	1.389314
C23	C24	1.387649
C23	H43	1.082068
C24	H44	1.082307
C25	C26	1.389252
C25	C27	1.386362
C26	C28	1.386963
C26	H45	1.083094
C27	C29	1.388314
C27	H46	1.082854
C28	H47	1.082352
C28	C30	1.388986
C29	H48	1.082327
C29	C30	1.387498
C30	H49	1.082085

Solvation input


CPCM Dielectric	-0.03155015Eh
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	-11427.14586423	Eh
Nuclear Repulsion	5424.57313348	Eh
Electronic Energy	-16851.71899772	Eh
One Electron Energy	-26679.75695650	Eh
Two Electron Energy	9828.03795878	Eh
Potential Energy	-22834.81861749	Eh
Kinetic Energy	11407.67275326	Eh
Virial Ratio	2.00170702
Dispersion correction	-0.028977165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-146.65590	147.02481	0.36891
y	95.12193	-94.59176	0.53016
z	-89.50980	87.25672	-2.25309
μ [Debye]			5.95756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14586423	Eh
Final Single Point Energy	-11427.1748414
CPCM Dielectric	-0.03155015	Eh
Nuclear Repulsion	5424.57313348	Eh
Dispersion correction	-0.028977165	Eh

Report data

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