Tralomethrin_CONF56_water

Title:	Tralomethrin_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403443
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_CONF56_water
Br	3.738408	0.513797	0.011882
Br	2.511803	-1.115362	2.800517
Br	1.047309	-3.157021	0.935362
Br	4.150066	-2.813560	0.719660
O	-2.435789	-1.178150	-0.948654
O	-1.838588	-0.215923	0.979207
O	-3.956399	3.321409	-2.469685
N	-5.132464	-2.601663	-2.223909
C	0.431026	0.803162	-1.061439
C	0.967440	-0.060944	0.037995
C	-0.216597	-0.539635	-0.756404
C	2.274489	-0.791053	-0.066390
C	1.129953	0.895319	-2.395588
C	-0.244552	2.091958	-0.660337
C	-1.540611	-0.614809	-0.117003
C	2.492044	-1.859490	1.018058
C	-3.792382	-1.126192	-0.534523
C	-4.346152	0.282202	-0.546563
C	-4.521040	-1.963681	-1.487970
C	-3.910802	1.188578	-1.503726
C	-5.278861	0.657549	0.408590
C	-4.407973	2.482577	-1.488755
C	-5.784099	1.949583	0.394760
C	-5.353860	2.871027	-0.546849
C	-3.795668	4.659713	-2.198582
C	-4.269928	5.562693	-3.137569
C	-3.130245	5.095936	-1.059518
C	-4.072718	6.921781	-2.934535
C	-2.953196	6.457846	-0.863272
C	-3.421495	7.375007	-1.795900
H	0.735936	0.308437	1.032079
H	-0.037860	-1.292479	-1.516469
H	2.367169	-1.287203	-1.036442
H	1.887084	1.679641	-2.381208
H	1.609402	-0.036273	-2.695193
H	0.406121	1.151181	-3.170757
H	-0.991552	2.382983	-1.401075
H	-0.730521	2.040715	0.312123
H	0.498660	2.889267	-0.611191
H	-3.923559	-1.574287	0.456417
H	-3.183019	0.910091	-2.256188
H	-5.604808	-0.050156	1.159845
H	-6.516723	2.248118	1.132299
H	-5.755211	3.876122	-0.541439
H	-4.783664	5.204867	-4.020808
H	-2.748241	4.386871	-0.334647
H	-4.440245	7.627004	-3.668394
H	-2.437986	6.801823	0.023994
H	-3.276529	8.435168	-1.637019

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	1.962605
Br2	C16	1.931651
Br3	C16	1.943627
Br4	C16	1.936060
O5	C15	1.345489
O5	C17	1.419348
O6	C15	1.203984
O7	C25	1.374914
O7	C22	1.367400
N8	C19	1.149985
C9	C14	1.509398
C9	C13	1.508955
C9	C10	1.497723
C9	C11	1.521698
C10	C12	1.500777
C10	C11	1.504047
C10	H31	1.085467
C11	H32	1.084629
C11	C15	1.472242
C12	H33	1.093506
C12	C16	1.537828
C13	H35	1.089724
C13	H34	1.090236
C13	H36	1.091002
C14	H39	1.091092
C14	H38	1.088334
C14	H37	1.091511
C17	H40	1.095426
C17	C18	1.513400
C17	C19	1.463349
C18	C20	1.388239
C18	C21	1.386776
C20	H41	1.083246
C20	C22	1.386303
C21	H42	1.082346
C21	C23	1.387375
C22	C24	1.390245
C23	C24	1.385926
C23	H43	1.081584
C24	H44	1.082279
C25	C27	1.389441
C25	C26	1.386359
C26	C28	1.388249
C26	H45	1.082624
C27	H46	1.083577
C27	C29	1.387320
C28	H47	1.082111
C28	C30	1.387802
C29	C30	1.389346
C29	H48	1.082129
C30	H49	1.081758

Solvation input


CPCM Dielectric	-0.03719709Eh
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	-11427.12949168	Eh
Nuclear Repulsion	5543.24031989	Eh
Electronic Energy	-16970.36981157	Eh
One Electron Energy	-26916.94987085	Eh
Two Electron Energy	9946.58005929	Eh
Potential Energy	-22834.78482773	Eh
Kinetic Energy	11407.65533606	Eh
Virial Ratio	2.00170711
Dispersion correction	-0.031183915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-140.26276	140.43114	0.16837
y	104.60487	-102.73135	1.87352
z	-61.09448	61.15349	0.05901
μ [Debye]			4.78365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12949168	Eh
Final Single Point Energy	-11427.16067559
CPCM Dielectric	-0.03719709	Eh
Nuclear Repulsion	5543.24031989	Eh
Dispersion correction	-0.031183915	Eh

Report data

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