Tralomethrin_CONF51_octanol

Title:	Tralomethrin_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407661
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_CONF51_octanol
Br	3.720749	0.508782	-0.023548
Br	2.515952	-1.093401	2.801203
Br	1.051186	-3.158659	0.952009
Br	4.152307	-2.816573	0.735842
O	-2.445300	-1.214772	-0.947353
O	-1.838606	-0.252966	0.976749
O	-4.008996	3.268553	-2.439253
N	-5.127439	-2.678532	-2.202162
C	0.414508	0.767788	-1.092201
C	0.956580	-0.081177	0.016654
C	-0.227077	-0.573510	-0.769183
C	2.266426	-0.807927	-0.075958
C	1.109836	0.847278	-2.429372
C	-0.260824	2.059959	-0.702310
C	-1.547920	-0.651843	-0.119245
C	2.493504	-1.857270	1.025854
C	-3.799381	-1.179428	-0.524685
C	-4.368514	0.223026	-0.528167
C	-4.522962	-2.024477	-1.477024
C	-3.945835	1.136307	-1.484080
C	-5.298759	0.588765	0.433056
C	-4.450036	2.427559	-1.461618
C	-5.813681	1.877003	0.425936
C	-5.394943	2.805108	-0.514119
C	-3.815134	4.597976	-2.175874
C	-4.205419	5.498159	-3.156492
C	-3.196762	5.038006	-1.011493
C	-3.972612	6.853277	-2.970308
C	-2.983291	6.397375	-0.833666
C	-3.368865	7.309768	-1.807037
H	0.723041	0.298761	1.006379
H	-0.048856	-1.335419	-1.520593
H	2.363817	-1.316838	-1.038730
H	1.858461	1.640091	-2.431221
H	1.600095	-0.082580	-2.717550
H	0.381916	1.082017	-3.207808
H	-0.769160	2.009376	0.259079
H	0.485289	2.853643	-0.634025
H	-0.989706	2.358856	-1.457848
H	-3.917215	-1.630833	0.466603
H	-3.222962	0.865892	-2.244418
H	-5.616049	-0.122621	1.184960
H	-6.545372	2.167213	1.168207
H	-5.803966	3.807333	-0.503807
H	-4.681033	5.137829	-4.060156
H	-2.877317	4.335423	-0.251063
H	-4.274218	7.553852	-3.738276
H	-2.503864	6.742219	0.073493
H	-3.195933	8.367922	-1.661409

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	1.962530
Br2	C16	1.932838
Br3	C16	1.944054
Br4	C16	1.938039
O5	C15	1.344598
O5	C17	1.418955
O6	C15	1.202000
O7	C25	1.369057
O7	C22	1.362922
N8	C19	1.148480
C9	C10	1.498046
C9	C14	1.509236
C9	C13	1.509247
C9	C11	1.521530
C10	H31	1.085564
C10	C12	1.500813
C10	C11	1.503654
C11	H32	1.084843
C11	C15	1.474172
C12	C16	1.538400
C12	H33	1.093346
C13	H34	1.090411
C13	H36	1.091299
C13	H35	1.089971
C14	H38	1.091459
C14	H37	1.088684
C14	H39	1.091534
C17	H40	1.095584
C17	C18	1.513539
C17	C19	1.464454
C18	C20	1.387988
C18	C21	1.386748
C20	H41	1.083413
C20	C22	1.386382
C21	H42	1.082637
C21	C23	1.387354
C22	C24	1.390377
C23	C24	1.385794
C23	H43	1.081924
C24	H44	1.082525
C25	C27	1.389890
C25	C26	1.387178
C26	C28	1.387519
C26	H45	1.082892
C27	H46	1.083477
C27	C29	1.387471
C28	H47	1.082380
C28	C30	1.387838
C29	C30	1.388733
C29	H48	1.082453
C30	H49	1.082036

Solvation input


CPCM Dielectric	-0.03158080Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.14488442	Eh
Nuclear Repulsion	5543.66785753	Eh
Electronic Energy	-16970.81274195	Eh
One Electron Energy	-26917.77218564	Eh
Two Electron Energy	9946.95944369	Eh
Potential Energy	-22834.81444024	Eh
Kinetic Energy	11407.66955582	Eh
Virial Ratio	2.00170721
Dispersion correction	-0.031140744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-140.40757	140.55481	0.14724
y	103.11057	-101.30255	1.80801
z	-61.18494	61.26655	0.08161
μ [Debye]			4.61548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14488442	Eh
Final Single Point Energy	-11427.17602516
CPCM Dielectric	-0.0315808	Eh
Nuclear Repulsion	5543.66785753	Eh
Dispersion correction	-0.031140744	Eh

Report data

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