Tralomethrin_CONF1_water

Title:	Tralomethrin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406370
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_CONF1_water
Br	3.697336	-1.109641	-0.803502
Br	1.003970	1.087989	-1.167162
Br	0.150525	0.416744	1.773096
Br	3.005238	1.554826	1.215141
O	-1.618999	-2.445666	-0.539138
O	-1.976991	-3.296128	1.491961
O	-3.244330	2.257199	0.820182
N	-3.309039	-1.970519	-3.326550
C	1.292915	-3.529656	0.038541
C	1.143779	-2.047993	-0.103016
C	0.247874	-2.789547	0.855383
C	2.153051	-1.063923	0.407571
C	2.429962	-4.119540	0.836848
C	0.895666	-4.381312	-1.140889
C	-1.210682	-2.885135	0.656420
C	1.632967	0.379896	0.514150
C	-3.021792	-2.402709	-0.765279
C	-3.692917	-1.293579	0.010742
C	-3.162286	-2.163712	-2.202381
C	-3.128627	-0.022794	0.003269
C	-4.856590	-1.555389	0.715372
C	-3.749664	0.995194	0.711725
C	-5.468927	-0.524998	1.415629
C	-4.923631	0.746834	1.416352
C	-2.434061	2.813385	-0.139728
C	-2.652788	2.643819	-1.500384
C	-1.418359	3.640978	0.318578
C	-1.826564	3.300347	-2.402719
C	-0.615545	4.305914	-0.594529
C	-0.810208	4.134394	-1.957909
H	0.678734	-1.751262	-1.036266
H	0.494773	-2.730850	1.909605
H	2.534335	-1.353386	1.390450
H	2.695228	-3.527158	1.712403
H	2.153163	-5.112935	1.192776
H	3.320964	-4.227439	0.217467
H	0.554126	-5.362864	-0.809225
H	0.110946	-3.935295	-1.748323
H	1.761971	-4.532366	-1.786576
H	-3.493480	-3.364716	-0.540397
H	-2.216820	0.163226	-0.550098
H	-5.280383	-2.551092	0.718829
H	-6.377968	-0.714756	1.970065
H	-5.398406	1.548701	1.967082
H	-3.456778	2.016917	-1.864244
H	-1.264858	3.767488	1.382476
H	-1.993341	3.164953	-3.463335
H	0.174349	4.951675	-0.234363
H	-0.175482	4.646639	-2.668562

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	1.963060
Br2	C16	1.929726
Br3	C16	1.945234
Br4	C16	1.937776
O5	C15	1.337615
O5	C17	1.421553
O6	C15	1.205933
O7	C22	1.363738
O7	C25	1.373793
N8	C19	1.150050
C9	C10	1.495863
C9	C14	1.508038
C9	C11	1.518915
C9	C13	1.509349
C10	H31	1.084099
C10	C11	1.507009
C10	C12	1.499241
C11	C15	1.475164
C11	H32	1.084338
C12	H33	1.093260
C12	C16	1.538330
C13	H36	1.090486
C13	H35	1.090934
C13	H34	1.089899
C14	H38	1.087976
C14	H37	1.090915
C14	H39	1.090969
C17	C18	1.510889
C17	C19	1.463598
C17	H40	1.094769
C18	C21	1.385346
C18	C20	1.390458
C20	H41	1.082687
C20	C22	1.387046
C21	H42	1.082145
C21	C23	1.388172
C22	C24	1.391539
C23	H43	1.081556
C23	C24	1.383801
C24	H44	1.082453
C25	C27	1.388022
C25	C26	1.388517
C26	H45	1.082497
C26	C28	1.388482
C27	H46	1.082334
C27	C29	1.385790
C28	H47	1.082152
C28	C30	1.387973
C29	H48	1.081970
C29	C30	1.387846
C30	H49	1.081804

Solvation input


CPCM Dielectric	-0.03531069Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.12711181	Eh
Nuclear Repulsion	6098.22474954	Eh
Electronic Energy	-17525.35186135	Eh
One Electron Energy	-28027.59103918	Eh
Two Electron Energy	10502.23917783	Eh
Potential Energy	-22834.77550155	Eh
Kinetic Energy	11407.64838973	Eh
Virial Ratio	2.00170751
Dispersion correction	-0.036961187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-85.62650	86.14579	0.51929
y	-36.38136	35.51346	-0.86789
z	-10.79139	11.69016	0.89876
μ [Debye]			3.43911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12711181	Eh
Final Single Point Energy	-11427.164073
CPCM Dielectric	-0.03531069	Eh
Nuclear Repulsion	6098.22474954	Eh
Dispersion correction	-0.036961187	Eh

Report data

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