Tralomethrin_CONF92_octanol

Title:	Tralomethrin_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403484
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_CONF92_octanol
Br	4.028255	-1.901971	-0.794203
Br	3.328889	-0.313225	2.203510
Br	0.764226	-2.094376	2.510995
Br	3.571581	-3.447805	2.231943
O	-2.274394	-0.589816	-0.150278
O	-0.750083	1.027557	0.071560
O	-4.157040	4.848573	-1.402143
N	-5.443106	-1.065867	0.601788
C	0.811033	-1.003661	-1.826503
C	1.399584	-0.936489	-0.451772
C	-0.080131	-1.171626	-0.606438
C	2.284168	-2.014259	0.103578
C	0.966957	-2.236275	-2.684066
C	0.778505	0.272061	-2.631968
C	-1.019569	-0.114898	-0.190239
C	2.491263	-1.956732	1.627371
C	-3.296286	0.351640	0.145778
C	-3.552786	1.309764	-0.995889
C	-4.490353	-0.455449	0.405785
C	-3.756784	2.650917	-0.714527
C	-3.608236	0.845353	-2.304735
C	-4.015456	3.539635	-1.750400
C	-3.854005	1.746271	-3.328797
C	-4.056407	3.093586	-3.065344
C	-4.955788	5.684099	-2.138124
C	-4.454565	6.942439	-2.436118
C	-6.243072	5.322674	-2.516058
C	-5.253079	7.849758	-3.118304
C	-7.024382	6.234742	-3.210172
C	-6.536052	7.499001	-3.513638
H	1.670501	0.068314	-0.143262
H	-0.444673	-2.182713	-0.462772
H	1.886840	-3.005891	-0.129145
H	0.963325	-3.165094	-2.113817
H	0.141275	-2.294281	-3.395454
H	1.892689	-2.195415	-3.259126
H	1.684890	0.343953	-3.235624
H	-0.074010	0.278361	-3.313807
H	0.726525	1.168870	-2.018239
H	-3.068361	0.906516	1.062289
H	-3.710775	3.012476	0.305918
H	-3.459859	-0.202718	-2.531892
H	-3.888049	1.398633	-4.352908
H	-4.236851	3.780051	-3.882547
H	-3.450876	7.209986	-2.130142
H	-6.638836	4.344824	-2.270463
H	-4.863088	8.833267	-3.346896
H	-8.026821	5.954566	-3.507269
H	-7.153561	8.206625	-4.051022

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	1.964805
Br2	C16	1.932529
Br3	C16	1.944838
Br4	C16	1.938013
O5	C17	1.420652
O5	C15	1.342285
O6	C15	1.202649
O7	C25	1.370318
O7	C22	1.361854
N8	C19	1.148375
C9	C14	1.509072
C9	C10	1.496927
C9	C13	1.509657
C9	C11	1.520179
C10	H31	1.085451
C10	C12	1.500830
C10	C11	1.506243
C11	H32	1.084356
C11	C15	1.473920
C12	C16	1.538877
C12	H33	1.093327
C13	H36	1.090570
C13	H35	1.091416
C13	H34	1.089909
C14	H37	1.091377
C14	H39	1.087948
C14	H38	1.091662
C17	H40	1.095367
C17	C18	1.512348
C17	C19	1.464511
C18	C20	1.385450
C18	C21	1.389903
C20	C22	1.389159
C20	H41	1.083582
C21	C23	1.385914
C21	H42	1.082621
C22	C24	1.389142
C23	C24	1.387671
C23	H43	1.082042
C24	H44	1.082412
C25	C26	1.386883
C25	C27	1.389447
C26	C28	1.387887
C26	H45	1.082864
C27	H46	1.083114
C27	C29	1.387122
C28	H47	1.082422
C28	C30	1.387566
C29	C30	1.388852
C29	H48	1.082427
C30	H49	1.082049

Solvation input


CPCM Dielectric	-0.03162689Eh
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	-11427.14566612	Eh
Nuclear Repulsion	5404.77050059	Eh
Electronic Energy	-16831.91616671	Eh
One Electron Energy	-26640.30544927	Eh
Two Electron Energy	9808.38928257	Eh
Potential Energy	-22834.80423350	Eh
Kinetic Energy	11407.65856738	Eh
Virial Ratio	2.00170825
Dispersion correction	-0.029121968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-145.91569	146.01910	0.10341
y	102.68232	-102.31836	0.36396
z	-96.97285	94.92357	-2.04928
μ [Debye]			5.29690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14566612	Eh
Final Single Point Energy	-11427.17478809
CPCM Dielectric	-0.03162689	Eh
Nuclear Repulsion	5404.77050059	Eh
Dispersion correction	-0.029121968	Eh

Report data

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