Tralomethrin_CONF117_octanol

Title:	Tralomethrin_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403548
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_CONF117_octanol
Br	4.154881	-2.313743	1.324245
Br	1.695022	-4.223057	-0.161710
Br	0.833459	-1.742991	-1.880419
Br	3.772873	-2.794522	-2.050811
O	-1.348298	0.928205	0.405100
O	-1.348313	-0.966933	1.583559
O	-5.313394	4.960667	1.022458
N	-3.636169	-1.039078	-1.122681
C	1.642056	-0.026575	2.168383
C	1.569737	-1.178436	1.218372
C	0.729299	0.046573	0.954425
C	2.683936	-1.537519	0.280614
C	2.814437	0.924395	2.146398
C	1.076094	-0.228935	3.551498
C	-0.735779	-0.083453	1.041744
C	2.285956	-2.513512	-0.840824
C	-2.770623	0.910712	0.394373
C	-3.259711	2.229049	-0.146733
C	-3.240113	-0.195763	-0.450397
C	-4.028947	3.042330	0.670196
C	-2.947578	2.625325	-1.442675
C	-4.508043	4.252808	0.183902
C	-3.428695	3.836108	-1.912614
C	-4.214703	4.654061	-1.112256
C	-5.344765	6.329057	0.994780
C	-6.586157	6.929349	1.149558
C	-4.191777	7.097810	0.891974
C	-6.673158	8.312849	1.206360
C	-4.296325	8.480668	0.937006
C	-5.531772	9.094510	1.094367
H	1.019094	-2.028830	1.608390
H	1.073554	0.729093	0.185338
H	3.094488	-0.644997	-0.199119
H	3.616740	0.563818	2.790871
H	3.226533	1.080403	1.149467
H	2.504958	1.901118	2.522057
H	1.858508	-0.605994	4.212416
H	0.721633	0.716481	3.965732
H	0.254369	-0.941504	3.581122
H	-3.167549	0.750051	1.400933
H	-4.269390	2.737820	1.681947
H	-2.347547	1.994637	-2.087164
H	-3.202613	4.148270	-2.923603
H	-4.596559	5.586313	-1.508234
H	-7.474676	6.316152	1.234119
H	-3.219888	6.632445	0.784393
H	-7.641750	8.778945	1.333885
H	-3.398927	9.080392	0.856007
H	-5.603277	10.173443	1.134150

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	1.963509
Br2	C16	1.932083
Br3	C16	1.945304
Br4	C16	1.937513
O5	C17	1.422473
O5	C15	1.343111
O6	C15	1.203868
O7	C22	1.361187
O7	C25	1.369029
N8	C19	1.148915
C9	C14	1.508068
C9	C13	1.509737
C9	C11	1.520582
C9	C10	1.494836
C10	H31	1.085584
C10	C12	1.499923
C10	C11	1.508858
C11	C15	1.473426
C11	H32	1.084362
C12	H33	1.093294
C12	C16	1.539017
C13	H35	1.089969
C13	H36	1.091277
C13	H34	1.090436
C14	H38	1.091350
C14	H37	1.091402
C14	H39	1.088055
C17	C18	1.506657
C17	H40	1.093858
C17	C19	1.469130
C18	C20	1.385829
C18	C21	1.390657
C20	H41	1.083596
C20	C22	1.389702
C21	C23	1.385031
C21	H42	1.083130
C22	C24	1.388192
C23	C24	1.388319
C23	H43	1.081969
C24	H44	1.082454
C25	C27	1.389580
C25	C26	1.387574
C26	C28	1.387396
C26	H45	1.082879
C27	H46	1.082916
C27	C29	1.387535
C28	C30	1.387912
C28	H47	1.082441
C29	C30	1.388486
C29	H48	1.082383
C30	H49	1.082031

Solvation input


CPCM Dielectric	-0.03297350Eh
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	-11427.14666271	Eh
Nuclear Repulsion	5387.62625160	Eh
Electronic Energy	-16814.77291431	Eh
One Electron Energy	-26606.48786618	Eh
Two Electron Energy	9791.71495187	Eh
Potential Energy	-22834.80552283	Eh
Kinetic Energy	11407.65886012	Eh
Virial Ratio	2.00170831
Dispersion correction	-0.028125268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-121.89804	122.76185	0.86381
y	156.14955	-152.57826	3.57129
z	45.80709	-45.04507	0.76202
μ [Debye]			9.53799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14666271	Eh
Final Single Point Energy	-11427.17478798
CPCM Dielectric	-0.0329735	Eh
Nuclear Repulsion	5387.6262516	Eh
Dispersion correction	-0.028125268	Eh

Report data

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