Tralomethrin_CONF88_octanol

Title:	Tralomethrin_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407629
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_CONF88_octanol
Br	3.640327	-1.475295	-1.460384
Br	3.310149	0.823726	1.111738
Br	1.188799	-1.044678	2.466066
Br	4.056757	-2.137173	1.869220
O	-2.463886	-0.699566	0.489764
O	-1.283228	1.059099	-0.233735
O	-5.297288	2.870301	-2.818206
N	-4.657248	-0.999549	2.932487
C	0.165182	-1.224743	-1.880285
C	1.010357	-0.721989	-0.753626
C	-0.407475	-1.152933	-0.474199
C	2.155253	-1.500485	-0.176590
C	0.344745	-2.620536	-2.427247
C	-0.250760	-0.228121	-2.933980
C	-1.391596	-0.129632	-0.080083
C	2.652103	-0.990722	1.186535
C	-3.530951	0.164040	0.883439
C	-4.503653	0.372747	-0.251119
C	-4.158387	-0.498482	2.027814
C	-4.446899	1.565597	-0.963529
C	-5.396846	-0.627517	-0.611354
C	-5.302262	1.755164	-2.041428
C	-6.244572	-0.422058	-1.689921
C	-6.205525	0.762439	-2.404784
C	-4.638263	4.003744	-2.410248
C	-3.588036	4.460531	-3.190337
C	-5.053161	4.704513	-1.285526
C	-2.948452	5.642926	-2.842463
C	-4.397605	5.877723	-0.942073
C	-3.345976	6.350663	-1.717000
H	1.162293	0.352567	-0.771527
H	-0.549772	-2.120893	-0.007154
H	1.888554	-2.552915	-0.049080
H	1.108717	-2.637055	-3.205244
H	0.620651	-3.351729	-1.667365
H	-0.589487	-2.961533	-2.876780
H	0.469606	-0.245232	-3.753613
H	-1.227705	-0.485745	-3.346930
H	-0.298420	0.794488	-2.565785
H	-3.146531	1.124797	1.237776
H	-3.737054	2.329270	-0.674227
H	-5.444748	-1.557764	-0.058770
H	-6.950032	-1.191453	-1.974546
H	-6.869927	0.922232	-3.244710
H	-3.280843	3.902416	-4.066006
H	-5.880268	4.342266	-0.687075
H	-2.132759	6.007004	-3.453703
H	-4.717192	6.427375	-0.066153
H	-2.843024	7.269840	-1.446495

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	1.963213
Br2	C16	1.931538
Br3	C16	1.944574
Br4	C16	1.937385
O5	C15	1.341401
O5	C17	1.428084
O6	C15	1.203509
O7	C22	1.359021
O7	C25	1.373112
N8	C19	1.148200
C9	C11	1.519925
C9	C13	1.509850
C9	C14	1.508820
C9	C10	1.495474
C10	H31	1.085392
C10	C11	1.507992
C10	C12	1.499938
C11	H32	1.084125
C11	C15	1.473420
C12	C16	1.537800
C12	H33	1.093159
C13	H35	1.090040
C13	H36	1.091397
C13	H34	1.090507
C14	H39	1.087919
C14	H37	1.091338
C14	H38	1.091476
C17	C18	1.508950
C17	C19	1.463628
C17	H40	1.093795
C18	C20	1.390554
C18	C21	1.388557
C20	C22	1.389046
C20	H41	1.082022
C21	C23	1.387141
C21	H42	1.083053
C22	C24	1.390473
C23	C24	1.384047
C23	H43	1.081968
C24	H44	1.082792
C25	C26	1.385702
C25	C27	1.388603
C26	C28	1.388576
C26	H45	1.082892
C27	H46	1.083269
C27	C29	1.387132
C28	C30	1.387654
C28	H47	1.082369
C29	C30	1.389283
C29	H48	1.082353
C30	H49	1.082137

Solvation input


CPCM Dielectric	-0.02917895Eh
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	-11427.14569498	Eh
Nuclear Repulsion	5534.75257780	Eh
Electronic Energy	-16961.89827277	Eh
One Electron Energy	-26900.38441562	Eh
Two Electron Energy	9938.48614284	Eh
Potential Energy	-22834.82115780	Eh
Kinetic Energy	11407.67546282	Eh
Virial Ratio	2.00170677
Dispersion correction	-0.029231576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-152.98300	152.84330	-0.13970
y	52.57558	-52.55500	0.02059
z	-68.11011	66.36271	-1.74740
μ [Debye]			4.45603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14569498	Eh
Final Single Point Energy	-11427.17492655
CPCM Dielectric	-0.02917895	Eh
Nuclear Repulsion	5534.7525778	Eh
Dispersion correction	-0.029231576	Eh

Report data

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