Tralomethrin_CONF35_gas

Title:	Tralomethrin_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403607
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_CONF35_gas
Br	3.716407	0.514938	-0.750331
Br	2.834977	-0.794189	2.342484
Br	0.947924	-2.836522	0.881289
Br	3.992118	-2.766253	0.180766
O	-2.595682	-0.733550	-0.226441
O	-1.552494	0.604180	1.243323
O	-5.063899	3.425802	-1.823298
N	-4.562194	-3.177431	0.821695
C	0.305399	0.998581	-1.301348
C	0.973996	0.216625	-0.216669
C	-0.392008	-0.203713	-0.686673
C	2.170314	-0.653829	-0.464593
C	0.723072	0.834370	-2.744160
C	-0.142962	2.401680	-0.975358
C	-1.532594	-0.048364	0.237298
C	2.478432	-1.659879	0.657478
C	-3.793491	-0.696852	0.532633
C	-4.837567	0.181596	-0.127631
C	-4.228361	-2.087827	0.679960
C	-4.435586	1.393409	-0.679741
C	-6.178160	-0.171936	-0.124961
C	-5.382887	2.249903	-1.221783
C	-7.114583	0.693708	-0.673458
C	-6.729040	1.903600	-1.217484
C	-3.929714	4.112115	-1.492528
C	-3.165916	4.616126	-2.535441
C	-3.578047	4.368210	-0.172865
C	-2.048163	5.387824	-2.254465
C	-2.450296	5.129069	0.093380
C	-1.682462	5.643476	-0.941591
H	0.981928	0.718312	0.745791
H	-0.460093	-1.066886	-1.338896
H	2.056937	-1.231304	-1.385523
H	1.556891	1.494762	-2.982562
H	1.022886	-0.182904	-2.995872
H	-0.108203	1.094818	-3.400744
H	-0.415151	2.533121	0.069002
H	0.665546	3.100641	-1.193787
H	-0.999592	2.693990	-1.585777
H	-3.585624	-0.308080	1.535874
H	-3.393318	1.681527	-0.691489
H	-6.502665	-1.115107	0.294120
H	-8.160314	0.417779	-0.674180
H	-7.456094	2.579838	-1.646734
H	-3.458283	4.412927	-3.557328
H	-4.179502	3.983993	0.640901
H	-1.458417	5.785651	-3.069713
H	-2.177055	5.326555	1.121379
H	-0.807499	6.241074	-0.725034

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	1.959098
Br2	C16	1.927638
Br3	C16	1.943460
Br4	C16	1.934571
O5	C17	1.418551
O5	C15	1.347104
O6	C15	1.199290
O7	C25	1.366313
O7	C22	1.358791
N8	C19	1.148377
C9	C14	1.508636
C9	C13	1.511000
C9	C10	1.494994
C9	C11	1.519774
C10	C11	1.504511
C10	C12	1.500111
C10	H31	1.085395
C11	H32	1.084019
C11	C15	1.476073
C12	H33	1.092906
C12	C16	1.538219
C13	H36	1.090850
C13	H34	1.090049
C13	H35	1.089997
C14	H38	1.090845
C14	H37	1.087222
C14	H39	1.091729
C17	C19	1.464796
C17	H40	1.095831
C17	C18	1.515821
C18	C21	1.386428
C18	C20	1.391009
C20	H41	1.081422
C20	C22	1.387361
C21	H42	1.081898
C21	C23	1.388192
C22	C24	1.389990
C23	C24	1.381465
C23	H43	1.081522
C24	H44	1.081740
C25	C27	1.389520
C25	C26	1.387473
C26	H45	1.082137
C26	C28	1.387025
C27	C29	1.386223
C27	H46	1.082398
C28	C30	1.386627
C28	H47	1.081987
C29	C30	1.387569
C29	H48	1.081870
C30	H49	1.081471

Total SCF energy

	Value	Units
Total Energy	-11427.11369161	Eh
Nuclear Repulsion	5631.86034006	Eh
Electronic Energy	-17058.97403167	Eh
One Electron Energy	-27094.09249929	Eh
Two Electron Energy	10035.11846762	Eh
Potential Energy	-22834.84104336	Eh
Kinetic Energy	11407.72735175	Eh
Virial Ratio	2.00169940
Dispersion correction	-0.032457932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-141.18315	141.14902	-0.03413
y	90.22722	-88.66401	1.56321
z	-44.14768	43.24974	-0.89793
μ [Debye]			4.58305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11369161	Eh
Final Single Point Energy	-11427.14614955
Nuclear Repulsion	5631.86034006	Eh
Dispersion correction	-0.032457932	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License