Tralomethrin_CONF119_octanol

Title:	Tralomethrin_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406440
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_CONF119_octanol
Br	3.555628	-3.276781	-0.807867
Br	3.644141	-1.116583	1.900733
Br	0.542429	-1.424865	2.206194
Br	2.374682	-3.961339	2.347082
O	-1.343357	0.900275	-0.612733
O	0.760645	1.639606	-0.671401
O	-6.017840	4.343464	-1.625850
N	-1.030485	2.926789	2.081409
C	1.173620	-1.123517	-2.200815
C	1.707332	-1.157213	-0.805431
C	0.294468	-0.683119	-1.041834
C	1.956401	-2.428880	-0.049998
C	0.732026	-2.389818	-2.895210
C	1.767221	-0.111272	-3.148200
C	-0.021202	0.729448	-0.767193
C	2.141044	-2.251147	1.467308
C	-1.798535	2.210698	-0.316278
C	-3.306176	2.218078	-0.378093
C	-1.347970	2.602627	1.026173
C	-3.935506	3.279974	-1.011920
C	-4.045388	1.202060	0.215872
C	-5.324273	3.315992	-1.064106
C	-5.429126	1.253750	0.154908
C	-6.073624	2.300523	-0.485482
C	-5.483318	5.077733	-2.652392
C	-4.919045	4.474371	-3.769599
C	-5.588717	6.457765	-2.566610
C	-4.449398	5.272706	-4.802313
C	-5.126859	7.243191	-3.613483
C	-4.550230	6.656023	-4.730596
H	2.418845	-0.365115	-0.594177
H	-0.506999	-1.375327	-0.810461
H	1.140439	-3.141341	-0.198459
H	1.574973	-2.875823	-3.387678
H	0.269154	-3.114201	-2.225043
H	-0.003874	-2.149557	-3.664329
H	2.130934	0.784244	-2.648911
H	2.613013	-0.558314	-3.673575
H	1.034714	0.191914	-3.898115
H	-1.392064	2.938483	-1.025007
H	-3.340834	4.070469	-1.453624
H	-3.557347	0.378785	0.721219
H	-6.017038	0.465864	0.606944
H	-7.154776	2.334717	-0.533467
H	-4.849152	3.395938	-3.841941
H	-6.035349	6.911293	-1.690593
H	-4.008050	4.805518	-5.673236
H	-5.213745	8.320055	-3.547951
H	-4.185321	7.271070	-5.542632

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	1.962353
Br2	C16	1.932458
Br3	C16	1.945319
Br4	C16	1.937355
O5	C15	1.342063
O5	C17	1.418549
O6	C15	1.203681
O7	C25	1.370640
O7	C22	1.360989
N8	C19	1.148652
C9	C14	1.508158
C9	C11	1.519900
C9	C10	1.494349
C9	C13	1.510201
C10	C12	1.499950
C10	C11	1.508919
C10	H31	1.085494
C11	C15	1.473235
C11	H32	1.083990
C12	C16	1.538798
C12	H33	1.093360
C13	H34	1.090544
C13	H36	1.091246
C13	H35	1.090002
C14	H37	1.087900
C14	H38	1.091435
C14	H39	1.091266
C17	C19	1.469283
C17	C18	1.508926
C17	H40	1.094160
C18	C21	1.389792
C18	C20	1.387594
C20	H41	1.083337
C20	C22	1.390214
C21	H42	1.082285
C21	C23	1.386044
C22	C24	1.388348
C23	H43	1.082008
C23	C24	1.386077
C24	H44	1.082756
C25	C27	1.386707
C25	C26	1.389461
C26	C28	1.387229
C26	H45	1.083114
C27	C29	1.387858
C27	H46	1.082854
C28	H47	1.082386
C28	C30	1.388840
C29	H48	1.082349
C29	C30	1.387519
C30	H49	1.082055

Solvation input


CPCM Dielectric	-0.03338305Eh
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	-11427.14617148	Eh
Nuclear Repulsion	5439.09001539	Eh
Electronic Energy	-16866.23618687	Eh
One Electron Energy	-26709.24202534	Eh
Two Electron Energy	9843.00583847	Eh
Potential Energy	-22834.81288454	Eh
Kinetic Energy	11407.66671306	Eh
Virial Ratio	2.00170758
Dispersion correction	-0.028463165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-126.00062	124.42124	-1.57938
y	115.39069	-116.25372	-0.86303
z	-93.20079	90.31832	-2.88247
μ [Debye]			8.63760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14617148	Eh
Final Single Point Energy	-11427.17463464
CPCM Dielectric	-0.03338305	Eh
Nuclear Repulsion	5439.09001539	Eh
Dispersion correction	-0.028463165	Eh

Report data

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