Tralomethrin_CONF39_gas

Title:	Tralomethrin_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403603
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_CONF39_gas
Br	3.904338	0.462536	-0.203611
Br	2.843421	-2.350187	1.518307
Br	0.633055	-2.800472	-0.664392
Br	3.645139	-2.702721	-1.500994
O	-2.503992	-0.134567	-0.115361
O	-1.382723	-0.026927	1.828639
O	-5.179484	4.009918	-0.945486
N	-4.319058	-2.920514	-0.049154
C	0.619067	1.610719	-0.002335
C	1.141027	0.241962	0.293613
C	-0.258377	0.393982	-0.242039
C	2.193492	-0.429228	-0.539293
C	1.042865	2.358745	-1.244968
C	0.364151	2.525468	1.170490
C	-1.397779	0.056604	0.633758
C	2.335992	-1.941732	-0.296063
C	-3.718261	-0.445426	0.540689
C	-4.804728	0.527147	0.126901
C	-4.056355	-1.831038	0.201285
C	-4.455015	1.821005	-0.235431
C	-6.138918	0.150421	0.175908
C	-5.449979	2.738043	-0.547970
C	-7.120942	1.075922	-0.145098
C	-6.788173	2.368835	-0.504558
C	-3.980639	4.579584	-0.613087
C	-3.140870	4.993405	-1.634522
C	-3.633220	4.782710	0.716614
C	-1.945250	5.625291	-1.321393
C	-2.433666	5.407447	1.016987
C	-1.585646	5.830524	0.002010
H	1.196258	0.012301	1.353145
H	-0.417634	0.154796	-1.287320
H	1.992899	-0.298689	-1.605787
H	1.965854	2.910915	-1.067873
H	1.203828	1.712117	-2.107615
H	0.269210	3.077890	-1.519500
H	1.272578	3.087357	1.392930
H	-0.421843	3.244880	0.933763
H	0.076502	1.991818	2.072941
H	-3.580793	-0.395682	1.626715
H	-3.416306	2.115176	-0.291591
H	-6.420614	-0.858105	0.449432
H	-8.161512	0.782641	-0.113603
H	-7.551916	3.092082	-0.757145
H	-3.430131	4.829420	-2.664223
H	-4.298517	4.461423	1.507879
H	-1.293503	5.957160	-2.118783
H	-2.163736	5.570349	2.052017
H	-0.653634	6.323534	0.243117

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	1.958295
Br2	C16	1.927760
Br3	C16	1.942446
Br4	C16	1.935156
O5	C17	1.414738
O5	C15	1.349605
O6	C15	1.197892
O7	C25	1.368297
O7	C22	1.359725
N8	C19	1.148343
C9	C14	1.509061
C9	C13	1.511054
C9	C11	1.519149
C9	C10	1.494498
C10	C11	1.506109
C10	H31	1.085543
C10	C12	1.500637
C11	C15	1.476171
C11	H32	1.084060
C12	C16	1.538550
C12	H33	1.093018
C13	H34	1.090029
C13	H35	1.090044
C13	H36	1.091366
C14	H39	1.087172
C14	H37	1.091072
C14	H38	1.091503
C17	C18	1.515760
C17	C19	1.466091
C17	H40	1.095821
C18	C21	1.387223
C18	C20	1.388399
C20	H41	1.081021
C20	C22	1.388738
C21	H42	1.082263
C21	C23	1.387072
C22	C24	1.388871
C23	C24	1.382596
C23	H43	1.081569
C24	H44	1.081753
C25	C27	1.389268
C25	C26	1.385565
C26	H45	1.082057
C26	C28	1.388105
C27	C29	1.385442
C27	H46	1.082564
C28	C30	1.386662
C28	H47	1.082008
C29	C30	1.388636
C29	H48	1.081983
C30	H49	1.081590

Total SCF energy

	Value	Units
Total Energy	-11427.11378727	Eh
Nuclear Repulsion	5615.46247783	Eh
Electronic Energy	-17042.57626510	Eh
One Electron Energy	-27061.32059386	Eh
Two Electron Energy	10018.74432876	Eh
Potential Energy	-22834.84743677	Eh
Kinetic Energy	11407.73364950	Eh
Virial Ratio	2.00169886
Dispersion correction	-0.031633080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-134.21141	134.16300	-0.04841
y	113.13636	-111.02517	2.11119
z	3.58515	-3.79258	-0.20743
μ [Debye]			5.39346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11378727	Eh
Final Single Point Energy	-11427.14542035
Nuclear Repulsion	5615.46247783	Eh
Dispersion correction	-0.031633080	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License