Tralomethrin_CONF66_water

Title:	Tralomethrin_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407575
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_CONF66_water
Br	3.621931	-1.001558	2.066190
Br	2.190891	-3.731311	0.521832
Br	1.350683	-1.902792	-1.881742
Br	4.365545	-2.133857	-1.099800
O	-1.893185	0.560307	-0.883039
O	-1.920047	-1.025074	0.694301
O	-4.795845	4.342606	1.266471
N	-3.728122	1.299671	-3.520678
C	0.575452	0.652011	1.698268
C	1.009893	-0.632962	1.068272
C	0.062169	0.269841	0.319154
C	2.398765	-0.840468	0.539460
C	1.489194	1.853946	1.730059
C	-0.321550	0.564220	2.908072
C	-1.327742	-0.161667	0.097966
C	2.569857	-2.063703	-0.376046
C	-3.275953	0.329107	-1.136350
C	-4.158749	1.007839	-0.117354
C	-3.512277	0.877982	-2.472812
C	-4.048237	2.381449	0.070058
C	-5.055424	0.258403	0.628623
C	-4.867634	3.004086	0.999360
C	-5.859377	0.895276	1.564281
C	-5.775086	2.264706	1.749418
C	-4.506450	5.241305	0.267622
C	-5.076855	5.151342	-0.996229
C	-3.665255	6.294472	0.594919
C	-4.785240	6.126962	-1.938771
C	-3.393343	7.269749	-0.354378
C	-3.945651	7.187905	-1.625119
H	0.555506	-1.514839	1.509264
H	0.480935	0.864176	-0.484844
H	2.735925	0.034947	-0.021604
H	2.142827	1.821058	2.601874
H	2.111958	1.947384	0.840774
H	0.891720	2.763875	1.800287
H	-0.925004	-0.340103	2.934411
H	0.290981	0.573021	3.810740
H	-0.991565	1.424038	2.954218
H	-3.499270	-0.741210	-1.179718
H	-3.333509	2.955481	-0.508140
H	-5.129211	-0.810806	0.479102
H	-6.563146	0.320939	2.151349
H	-6.407626	2.762972	2.472951
H	-5.744022	4.337016	-1.249228
H	-3.233855	6.353469	1.586052
H	-5.226708	6.057249	-2.924249
H	-2.739846	8.092812	-0.096783
H	-3.726510	7.946102	-2.364822

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	1.962903
Br2	C16	1.931506
Br3	C16	1.944067
Br4	C16	1.937327
O5	C15	1.342886
O5	C17	1.424664
O6	C15	1.204953
O7	C25	1.374449
O7	C22	1.366798
N8	C19	1.149971
C9	C11	1.520352
C9	C13	1.510160
C9	C14	1.508624
C9	C10	1.495590
C10	C11	1.508115
C10	C12	1.500555
C10	H31	1.085656
C11	H32	1.083980
C11	C15	1.472065
C12	C16	1.537442
C12	H33	1.093079
C13	H36	1.090815
C13	H34	1.090128
C13	H35	1.089676
C14	H38	1.090908
C14	H39	1.091025
C14	H37	1.087497
C17	C19	1.463982
C17	H40	1.094226
C17	C18	1.509423
C18	C20	1.390734
C18	C21	1.386421
C20	H41	1.083818
C20	C22	1.386611
C21	H42	1.082132
C21	C23	1.388310
C22	C24	1.390230
C23	C24	1.384456
C23	H43	1.081574
C24	H44	1.082532
C25	C26	1.389523
C25	C27	1.387045
C26	C28	1.387537
C26	H45	1.082704
C27	H46	1.082558
C27	C29	1.387900
C28	C30	1.388844
C28	H47	1.082091
C29	C30	1.387993
C29	H48	1.082056
C30	H49	1.081687

Solvation input


CPCM Dielectric	-0.03531592Eh
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	-11427.13003243	Eh
Nuclear Repulsion	5498.30959672	Eh
Electronic Energy	-16925.43962915	Eh
One Electron Energy	-26827.38652811	Eh
Two Electron Energy	9901.94689896	Eh
Potential Energy	-22834.77989418	Eh
Kinetic Energy	11407.64986176	Eh
Virial Ratio	2.00170764
Dispersion correction	-0.029374140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-142.37360	142.34967	-0.02394
y	123.57827	-122.56904	1.00923
z	17.47096	-16.35116	1.11980
μ [Debye]			3.83221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.13003243	Eh
Final Single Point Energy	-11427.15940657
CPCM Dielectric	-0.03531592	Eh
Nuclear Repulsion	5498.30959672	Eh
Dispersion correction	-0.029374140	Eh

Report data

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