Tralomethrin_CONF107_octanol

Title:	Tralomethrin_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407697
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_CONF107_octanol
Br	3.150858	-3.976757	0.153520
Br	4.146641	-0.677268	0.256294
Br	1.568002	0.033445	1.890937
Br	3.570051	-2.103566	3.002962
O	-1.725893	0.162096	-0.500816
O	-0.046098	0.228712	-1.967929
O	-6.783123	3.087274	-1.329187
N	-0.532015	3.316107	-0.310363
C	0.132871	-2.855815	-1.205770
C	1.210673	-2.054417	-0.551036
C	-0.224522	-1.600954	-0.428341
C	1.949298	-2.513975	0.671189
C	-0.356394	-4.145858	-0.592219
C	0.098421	-2.868622	-2.713415
C	-0.615912	-0.334739	-1.069996
C	2.760377	-1.416477	1.382452
C	-2.197287	1.410133	-0.980383
C	-3.543137	1.692402	-0.358034
C	-1.247205	2.468959	-0.611172
C	-4.531221	2.255925	-1.151580
C	-3.779295	1.426408	0.986214
C	-5.763734	2.566208	-0.588603
C	-5.022335	1.718145	1.524440
C	-6.016331	2.294945	0.747405
C	-6.521497	4.063907	-2.254294
C	-7.187192	3.984228	-3.468692
C	-5.671787	5.128118	-1.976939
C	-7.001763	4.983644	-4.413783
C	-5.488504	6.114172	-2.935544
C	-6.149685	6.048208	-4.155025
H	1.809607	-1.478381	-1.249542
H	-0.722770	-1.795056	0.515065
H	1.260840	-2.938886	1.406755
H	0.246632	-4.989520	-0.929138
H	-0.346276	-4.137435	0.497700
H	-1.386029	-4.332378	-0.901752
H	0.702450	-3.699424	-3.082268
H	-0.920759	-3.014162	-3.075294
H	0.490095	-1.958165	-3.161671
H	-2.282808	1.406421	-2.071180
H	-4.339420	2.447892	-2.200995
H	-3.008860	0.997163	1.613295
H	-5.218303	1.507809	2.567518
H	-6.982977	2.532514	1.173318
H	-7.847740	3.149894	-3.669186
H	-5.161365	5.197598	-1.024237
H	-7.522584	4.921600	-5.360621
H	-4.826979	6.943427	-2.720163
H	-6.003349	6.822699	-4.896331

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	1.962513
Br2	C16	1.932974
Br3	C16	1.944888
Br4	C16	1.937451
O5	C15	1.342709
O5	C17	1.417672
O6	C15	1.203515
O7	C25	1.370432
O7	C22	1.363499
N8	C19	1.148757
C9	C10	1.494180
C9	C13	1.509979
C9	C14	1.508093
C9	C11	1.518816
C10	C11	1.510122
C10	H31	1.085564
C10	C12	1.500198
C11	H32	1.084408
C11	C15	1.472484
C12	H33	1.093426
C12	C16	1.538911
C13	H35	1.089999
C13	H36	1.091214
C13	H34	1.090376
C14	H38	1.091268
C14	H37	1.091392
C14	H39	1.087784
C17	C18	1.509406
C17	H40	1.094151
C17	C19	1.469723
C18	C20	1.386933
C18	C21	1.390513
C20	H41	1.083933
C20	C22	1.390074
C21	C23	1.385621
C21	H42	1.082152
C22	C24	1.386473
C23	C24	1.387267
C23	H43	1.081969
C24	H44	1.082703
C25	C26	1.387177
C25	C27	1.389776
C26	C28	1.387953
C26	H45	1.082883
C27	C29	1.387378
C27	H46	1.083051
C28	C30	1.387908
C28	H47	1.082408
C29	H48	1.082436
C29	C30	1.388757
C30	H49	1.082028

Solvation input


CPCM Dielectric	-0.03263965Eh
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	-11427.14594247	Eh
Nuclear Repulsion	5436.09998003	Eh
Electronic Energy	-16863.24592251	Eh
One Electron Energy	-26703.43153969	Eh
Two Electron Energy	9840.18561718	Eh
Potential Energy	-22834.81131136	Eh
Kinetic Energy	11407.66536889	Eh
Virial Ratio	2.00170767
Dispersion correction	-0.028618364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-164.02751	161.72962	-2.29789
y	67.10263	-68.72544	-1.62281
z	-73.01543	72.77118	-0.24424
μ [Debye]			7.17736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14594247	Eh
Final Single Point Energy	-11427.17456084
CPCM Dielectric	-0.03263965	Eh
Nuclear Repulsion	5436.09998003	Eh
Dispersion correction	-0.028618364	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License