Tralomethrin_CONF4_octanol

Title:	Tralomethrin_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443637
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_CONF4_octanol
Br	3.594256	-1.159118	-1.181106
Br	0.955857	1.089535	-1.067390
Br	0.515753	0.359679	1.952221
Br	3.285329	1.448009	1.012488
O	-1.620917	-2.836218	-0.115897
O	-1.648985	-2.944593	2.113092
O	-2.892949	1.945192	-1.316212
N	-3.777604	-3.619175	-2.489841
C	1.343247	-3.577890	0.034273
C	1.173435	-2.096699	-0.078685
C	0.446509	-2.847688	1.018293
C	2.264878	-1.124855	0.264474
C	2.595889	-4.162400	0.645749
C	0.786937	-4.440868	-1.072151
C	-1.027198	-2.887662	1.083815
C	1.797117	0.322347	0.490804
C	-3.039679	-2.757364	-0.136313
C	-3.523254	-1.341904	0.071409
C	-3.434401	-3.242839	-1.460595
C	-2.961825	-0.312515	-0.676296
C	-4.520893	-1.074245	0.995434
C	-3.419877	0.982029	-0.504513
C	-4.976580	0.228678	1.151299
C	-4.436215	1.261115	0.402950
C	-2.316091	3.073281	-0.808051
C	-2.042304	4.074898	-1.733315
C	-1.969765	3.235678	0.526986
C	-1.420443	5.241212	-1.318318
C	-1.354419	4.414628	0.927650
C	-1.076194	5.421292	0.015622
H	0.554906	-1.789383	-0.915418
H	0.871683	-2.773008	2.012481
H	2.795389	-1.434540	1.168477
H	3.385237	-4.257134	-0.100687
H	2.985893	-3.577582	1.478828
H	2.385210	-5.161799	1.030248
H	0.438565	-5.397904	-0.680006
H	-0.031450	-3.978549	-1.618207
H	1.578013	-4.650293	-1.794347
H	-3.488247	-3.426891	0.604224
H	-2.184992	-0.509593	-1.405348
H	-4.947859	-1.875725	1.584727
H	-5.763433	0.441838	1.862481
H	-4.805670	2.272096	0.521484
H	-2.310868	3.933294	-2.773057
H	-2.161734	2.462024	1.257596
H	-1.207530	6.014958	-2.044839
H	-1.087029	4.537290	1.969528
H	-0.594376	6.334747	0.338387

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	1.964210
Br2	C16	1.929835
Br3	C16	1.943972
Br4	C16	1.937536
O5	C17	1.421098
O5	C15	1.339574
O6	C15	1.203857
O7	C22	1.365354
O7	C25	1.365129
N8	C19	1.148375
C9	C10	1.495166
C9	C13	1.511511
C9	C14	1.509432
C9	C11	1.518430
C10	C12	1.501162
C10	H31	1.084962
C10	C11	1.515179
C11	H32	1.083863
C11	C15	1.475704
C12	C16	1.537667
C12	H33	1.092963
C13	H35	1.090016
C13	H36	1.091340
C13	H34	1.090510
C14	H38	1.087048
C14	H37	1.091356
C14	H39	1.091434
C17	C18	1.510139
C17	C19	1.464655
C17	H40	1.094475
C18	C21	1.385910
C18	C20	1.390650
C20	H41	1.083433
C20	C22	1.383895
C21	C23	1.389083
C21	H42	1.082560
C22	C24	1.390799
C23	H43	1.081829
C23	C24	1.384900
C24	H44	1.082880
C25	C26	1.390795
C25	C27	1.388754
C26	H45	1.083163
C26	C28	1.385360
C27	H46	1.081288
C27	C29	1.388922
C28	H47	1.082519
C28	C30	1.389364
C29	H48	1.082614
C29	C30	1.386570
C30	H49	1.082001

Solvation input


CPCM Dielectric	-0.03079549Eh
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	-11427.14228760	Eh
Nuclear Repulsion	5999.66343213	Eh
Electronic Energy	-17426.80571974	Eh
One Electron Energy	-27830.12172562	Eh
Two Electron Energy	10403.31600589	Eh
Potential Energy	-22834.78499040	Eh
Kinetic Energy	11407.64270280	Eh
Virial Ratio	2.00170934
Dispersion correction	-0.034868288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-86.68205	87.21767	0.53562
y	-28.41638	28.36958	-0.04680
z	-3.33096	4.86436	1.53340
μ [Debye]			4.13025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1422876	Eh
Final Single Point Energy	-11427.17715589
CPCM Dielectric	-0.03079549	Eh
Nuclear Repulsion	5999.66343213	Eh
Dispersion correction	-0.034868288	Eh

Report data

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