Tralomethrin_CONF42_gas

Title:	Tralomethrin_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406493
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_CONF42_gas
Br	3.904312	0.415773	-0.227597
Br	2.715107	-1.916807	2.041724
Br	0.648698	-2.892052	-0.112420
Br	3.708719	-2.962887	-0.753191
O	-2.494274	-0.284430	-0.243579
O	-1.435623	0.387947	1.619346
O	-5.116658	3.900662	-1.192062
N	-4.355770	-3.004525	0.073613
C	0.594031	1.535539	-0.518410
C	1.117855	0.300537	0.139319
C	-0.263344	0.283005	-0.464004
C	2.210913	-0.542253	-0.448994
C	1.066605	1.935823	-1.896625
C	0.285124	2.723405	0.359203
C	-1.417964	0.148029	0.445326
C	2.328455	-1.953331	0.152836
C	-3.698076	-0.505345	0.467252
C	-4.776381	0.464357	0.027188
C	-4.071249	-1.903495	0.233750
C	-4.414586	1.737787	-0.391848
C	-6.115295	0.109061	0.106960
C	-5.401570	2.654213	-0.729791
C	-7.089412	1.033246	-0.239644
C	-6.743627	2.306023	-0.654819
C	-3.964132	4.528552	-0.808111
C	-3.130884	5.022081	-1.800064
C	-3.661439	4.725906	0.533596
C	-1.993277	5.733353	-1.445503
C	-2.518725	5.431738	0.874511
C	-1.682071	5.939451	-0.110089
H	1.131478	0.351766	1.223488
H	-0.386860	-0.220196	-1.415968
H	2.078372	-0.667703	-1.526617
H	1.994617	2.504553	-1.835302
H	1.239894	1.087807	-2.559160
H	0.317144	2.568744	-2.373853
H	1.174778	3.349294	0.444567
H	-0.506839	3.333738	-0.077899
H	-0.020610	2.443917	1.364446
H	-3.524231	-0.383582	1.542469
H	-3.374225	2.022144	-0.472467
H	-6.406705	-0.883609	0.424675
H	-8.133145	0.755458	-0.183461
H	-7.500228	3.029436	-0.927436
H	-3.384175	4.860785	-2.839619
H	-4.317338	4.340959	1.303995
H	-1.348422	6.126518	-2.220229
H	-2.285161	5.590246	1.918905
H	-0.794566	6.493628	0.163589

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	1.958170
Br2	C16	1.928401
Br3	C16	1.942458
Br4	C16	1.935256
O5	C17	1.415353
O5	C15	1.349094
O6	C15	1.198414
O7	C25	1.367472
O7	C22	1.359597
N8	C19	1.148418
C9	C14	1.508858
C9	C13	1.510970
C9	C10	1.494065
C9	C11	1.518846
C10	H31	1.085464
C10	C11	1.507321
C10	C12	1.500394
C11	H32	1.083837
C11	C15	1.475889
C12	H33	1.092967
C12	C16	1.538557
C13	H34	1.090147
C13	H35	1.090006
C13	H36	1.090884
C14	H39	1.087244
C14	H37	1.091104
C14	H38	1.091224
C17	C19	1.465812
C17	H40	1.095965
C17	C18	1.515493
C18	C20	1.388564
C18	C21	1.387548
C20	H41	1.081531
C20	C22	1.388589
C21	H42	1.082246
C21	C23	1.386779
C22	C24	1.388515
C23	C24	1.382714
C23	H43	1.081527
C24	H44	1.081708
C25	C27	1.389514
C25	C26	1.386306
C26	H45	1.082057
C26	C28	1.387722
C27	C29	1.385719
C27	H46	1.082544
C28	C30	1.386599
C28	H47	1.081951
C29	C30	1.388236
C29	H48	1.081867
C30	H49	1.081516

Total SCF energy

	Value	Units
Total Energy	-11427.11375034	Eh
Nuclear Repulsion	5620.20103516	Eh
Electronic Energy	-17047.31478549	Eh
One Electron Energy	-27070.81241810	Eh
Two Electron Energy	10023.49763260	Eh
Potential Energy	-22834.84489472	Eh
Kinetic Energy	11407.73114438	Eh
Virial Ratio	2.00169908
Dispersion correction	-0.031736286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-134.12548	134.11187	-0.01361
y	111.64564	-109.72751	1.91812
z	-16.42291	16.01256	-0.41034
μ [Debye]			4.98591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11375034	Eh
Final Single Point Energy	-11427.14548662
Nuclear Repulsion	5620.20103516	Eh
Dispersion correction	-0.031736286	Eh

Report data

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