Tralomethrin_CONF113_octanol

Title:	Tralomethrin_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406443
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_CONF113_octanol
Br	4.500626	-1.710726	0.340769
Br	2.056499	-3.681408	1.766242
Br	0.177976	-3.050311	-0.678238
Br	2.974858	-4.372225	-1.161257
O	-1.350327	1.000343	-0.204543
O	-0.631142	0.190194	1.750788
O	-4.669074	5.642172	0.106863
N	-4.052275	-0.897957	0.432373
C	2.139851	0.863664	0.250128
C	1.918022	-0.593235	0.511448
C	0.828175	0.207162	-0.149843
C	2.627447	-1.677472	-0.244356
C	3.006131	1.328796	-0.895704
C	2.203744	1.776982	1.448481
C	-0.424229	0.442463	0.593007
C	2.024091	-3.082249	-0.070304
C	-2.617713	1.290584	0.370844
C	-3.291064	2.352196	-0.459381
C	-3.416327	0.058332	0.405038
C	-3.657845	3.538796	0.154780
C	-3.530214	2.157788	-1.815770
C	-4.282234	4.535730	-0.584683
C	-4.146462	3.163538	-2.542047
C	-4.530802	4.353586	-1.938183
C	-4.718685	6.869721	-0.499629
C	-5.840945	7.648857	-0.262145
C	-3.662966	7.354085	-1.261921
C	-5.904714	8.930399	-0.790984
C	-3.745729	8.632670	-1.793980
C	-4.862330	9.425325	-1.561802
H	1.739380	-0.821310	1.557376
H	0.700688	0.096352	-1.221269
H	2.650126	-1.461855	-1.316112
H	4.049979	1.402612	-0.588766
H	2.956515	0.677589	-1.768529
H	2.687876	2.321429	-1.219099
H	3.236441	1.856752	1.792370
H	1.863321	2.780931	1.188586
H	1.608333	1.424617	2.288871
H	-2.511428	1.639555	1.401761
H	-3.468074	3.695059	1.210112
H	-3.248294	1.232672	-2.303013
H	-4.343781	3.020846	-3.596330
H	-5.025802	5.118493	-2.522763
H	-6.652671	7.257472	0.338303
H	-2.781545	6.749025	-1.435291
H	-6.778571	9.540368	-0.601714
H	-2.924297	9.012629	-2.387735
H	-4.916892	10.423309	-1.976363

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	1.962722
Br2	C16	1.932083
Br3	C16	1.943899
Br4	C16	1.938601
O5	C17	1.421822
O5	C15	1.343493
O6	C15	1.202876
O7	C25	1.370099
O7	C22	1.360917
N8	C19	1.148767
C9	C14	1.508072
C9	C13	1.509874
C9	C10	1.496680
C9	C11	1.520350
C10	H31	1.085309
C10	C12	1.500031
C10	C11	1.505227
C11	C15	1.475028
C11	H32	1.084659
C12	C16	1.538743
C12	H33	1.093465
C13	H35	1.090117
C13	H34	1.090540
C13	H36	1.091417
C14	H38	1.091488
C14	H37	1.091369
C14	H39	1.088545
C17	H40	1.093557
C17	C18	1.506551
C17	C19	1.468809
C18	C20	1.385547
C18	C21	1.390963
C20	C22	1.389440
C20	H41	1.083585
C21	C23	1.385198
C21	H42	1.082924
C22	C24	1.388137
C23	C24	1.388734
C23	H43	1.082039
C24	H44	1.082516
C25	C27	1.389331
C25	C26	1.386694
C26	C28	1.387835
C26	H45	1.082875
C27	C29	1.387341
C27	H46	1.083078
C28	H47	1.082364
C28	C30	1.387687
C29	H48	1.082434
C29	C30	1.388887
C30	H49	1.082040

Solvation input


CPCM Dielectric	-0.03239832Eh
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	-11427.14640216	Eh
Nuclear Repulsion	5362.56575031	Eh
Electronic Energy	-16789.71215247	Eh
One Electron Energy	-26556.23110729	Eh
Two Electron Energy	9766.51895483	Eh
Potential Energy	-22834.81019976	Eh
Kinetic Energy	11407.66379760	Eh
Virial Ratio	2.00170785
Dispersion correction	-0.027964473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-108.26741	109.07862	0.81122
y	180.24552	-176.99993	3.24560
z	-15.56693	13.78467	-1.78226
μ [Debye]			9.63486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14640216	Eh
Final Single Point Energy	-11427.17436663
CPCM Dielectric	-0.03239832	Eh
Nuclear Repulsion	5362.56575031	Eh
Dispersion correction	-0.027964473	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License