Tralomethrin_CONF74_gas

Title:	Tralomethrin_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403574
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_CONF74_gas
Br	3.559506	-2.572409	-0.956772
Br	3.534457	0.511309	0.614836
Br	1.318417	-0.558210	2.571519
Br	4.065459	-2.035326	2.389405
O	-2.313566	-0.471402	0.655062
O	-1.035990	0.712351	-0.748309
O	-5.109467	3.054217	-3.127511
N	-4.719370	0.212868	2.810183
C	0.109842	-2.167595	-1.393550
C	1.049007	-1.370075	-0.546998
C	-0.389849	-1.506073	-0.121416
C	2.144197	-1.994268	0.266623
C	0.138916	-3.678337	-1.366661
C	-0.251123	-1.609888	-2.748386
C	-1.240057	-0.298005	-0.136675
C	2.738894	-1.081849	1.352173
C	-3.241104	0.603271	0.691164
C	-4.094220	0.663251	-0.553274
C	-4.064131	0.369249	1.880094
C	-4.197574	1.857716	-1.245958
C	-4.759120	-0.473209	-0.996848
C	-4.992750	1.923467	-2.384227
C	-5.528055	-0.400800	-2.146213
C	-5.655517	0.792702	-2.839180
C	-5.134478	4.278210	-2.518346
C	-5.897998	4.519499	-1.382739
C	-4.411014	5.300763	-3.112859
C	-5.924482	5.795720	-0.842494
C	-4.456634	6.575183	-2.568347
C	-5.207965	6.828067	-1.430572
H	1.301254	-0.400788	-0.965720
H	-0.608985	-2.194618	0.686596
H	1.795697	-2.899869	0.769387
H	0.879335	-4.063856	-2.067642
H	0.367581	-4.089100	-0.383251
H	-0.835339	-4.072427	-1.659017
H	-0.238099	-0.523319	-2.778374
H	0.461481	-1.971920	-3.490743
H	-1.245520	-1.941974	-3.051451
H	-2.719901	1.556968	0.826381
H	-3.650795	2.729848	-0.909259
H	-4.681555	-1.404773	-0.451377
H	-6.048238	-1.279742	-2.502410
H	-6.262886	0.854991	-3.732357
H	-6.471952	3.723403	-0.925738
H	-3.823621	5.094766	-3.997840
H	-6.518949	5.983353	0.041799
H	-3.893903	7.372566	-3.035343
H	-5.237551	7.822107	-1.005744

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	1.958071
Br2	C16	1.927366
Br3	C16	1.943903
Br4	C16	1.935134
O5	C17	1.420054
O5	C15	1.345115
O6	C15	1.198565
O7	C25	1.367431
O7	C22	1.358193
N8	C19	1.148416
C9	C14	1.508944
C9	C13	1.511261
C9	C11	1.518429
C9	C10	1.494898
C10	C11	1.506626
C10	H31	1.085575
C10	C12	1.500346
C11	C15	1.477334
C11	H32	1.083973
C12	H33	1.092857
C12	C16	1.537723
C13	H34	1.090055
C13	H36	1.090849
C13	H35	1.090004
C14	H37	1.087061
C14	H39	1.091309
C14	H38	1.090855
C17	H40	1.095205
C17	C18	1.509977
C17	C19	1.464819
C18	C21	1.389385
C18	C20	1.384644
C20	C22	1.390066
C20	H41	1.083027
C21	H42	1.082297
C21	C23	1.384754
C22	C24	1.387397
C23	C24	1.385964
C23	H43	1.081668
C24	H44	1.081916
C25	C27	1.386528
C25	C26	1.389527
C26	C28	1.386112
C26	H45	1.082609
C27	H46	1.081969
C27	C29	1.386622
C28	C30	1.387434
C28	H47	1.081929
C29	C30	1.386716
C29	H48	1.081929
C30	H49	1.081420

Total SCF energy

	Value	Units
Total Energy	-11427.11395191	Eh
Nuclear Repulsion	5480.95129946	Eh
Electronic Energy	-16908.06525137	Eh
One Electron Energy	-26792.50630665	Eh
Two Electron Energy	9884.44105528	Eh
Potential Energy	-22834.86034160	Eh
Kinetic Energy	11407.74638969	Eh
Virial Ratio	2.00169776
Dispersion correction	-0.029100652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-160.85941	160.76087	-0.09854
y	52.74111	-53.01060	-0.26950
z	-68.67981	67.53403	-1.14578
μ [Debye]			3.00227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11395191	Eh
Final Single Point Energy	-11427.14305256
Nuclear Repulsion	5480.95129946	Eh
Dispersion correction	-0.029100652	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License