Tralomethrin_CONF63_water

Title:	Tralomethrin_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464785
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF63_water
Br	3.521060	-2.296257	-1.089252
Br	3.437815	0.822181	0.381750
Br	1.453415	-0.272887	2.546769
Br	4.260121	-1.610513	2.194861
O	-2.497951	-0.862211	0.807398
O	-1.317549	0.630059	-0.366349
O	-5.696303	2.797906	-2.652088
N	-5.291263	-0.922071	2.565344
C	0.030049	-2.151798	-1.244568
C	0.959911	-1.260789	-0.480226
C	-0.408716	-1.544040	0.077754
C	2.170846	-1.778724	0.238406
C	0.204449	-3.650750	-1.244541
C	-0.525086	-1.623417	-2.543959
C	-1.408672	-0.464161	0.129210
C	2.793223	-0.786756	1.235319
C	-3.588328	0.048347	0.837289
C	-4.257665	0.192496	-0.511036
C	-4.529176	-0.511809	1.807952
C	-4.638046	1.456673	-0.936228
C	-4.492970	-0.928165	-1.297242
C	-5.251695	1.598956	-2.174388
C	-5.107489	-0.767685	-2.529878
C	-5.483499	0.489079	-2.976354
C	-5.109747	3.977390	-2.257220
C	-5.956863	5.019210	-1.910858
C	-3.731483	4.151314	-2.268355
C	-5.416808	6.253028	-1.574544
C	-3.205541	5.386126	-1.916615
C	-4.041643	6.439833	-1.569856
H	1.084003	-0.277289	-0.922336
H	-0.477010	-2.261265	0.888294
H	1.933515	-2.689885	0.794531
H	0.895616	-3.958972	-2.029454
H	0.569092	-4.043500	-0.295755
H	-0.755034	-4.130064	-1.444233
H	-0.582303	-0.537247	-2.577499
H	0.113744	-1.941678	-3.369115
H	-1.524825	-2.021784	-2.725669
H	-3.274437	1.027497	1.213525
H	-4.451385	2.313510	-0.300678
H	-4.202267	-1.915369	-0.962108
H	-5.292613	-1.630560	-3.155195
H	-5.958629	0.611363	-3.941210
H	-7.028814	4.867718	-1.911933
H	-3.071433	3.339590	-2.547702
H	-6.077821	7.067490	-1.308820
H	-2.132284	5.523906	-1.921118
H	-3.623376	7.400504	-1.300964

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	1.963057
Br2	C16	1.932034
Br3	C16	1.943977
Br4	C16	1.936772
O5	C15	1.343470
O5	C17	1.420891
O6	C15	1.204657
O7	C22	1.365047
O7	C25	1.375191
N8	C19	1.150102
C9	C13	1.509063
C9	C14	1.508568
C9	C11	1.520007
C9	C10	1.497584
C10	C11	1.504896
C10	H31	1.085418
C10	C12	1.500351
C11	C15	1.472650
C11	H32	1.084459
C12	H33	1.093533
C12	C16	1.537917
C13	H35	1.089684
C13	H34	1.090322
C13	H36	1.090975
C14	H39	1.091418
C14	H38	1.090998
C14	H37	1.088193
C17	C18	1.512207
C17	H40	1.094904
C17	C19	1.463269
C18	C20	1.386947
C18	C21	1.389017
C20	C22	1.389190
C20	H41	1.083022
C21	C23	1.386643
C21	H42	1.082310
C22	C24	1.388780
C23	C24	1.385706
C23	H43	1.081594
C24	H44	1.082427
C25	C26	1.386709
C25	C27	1.389239
C26	C28	1.388191
C26	H45	1.082603
C27	H46	1.082865
C27	C29	1.387479
C28	H47	1.082079
C28	C30	1.387803
C29	C30	1.389103
C29	H48	1.082074
C30	H49	1.081730

Solvation input


CPCM Dielectric	-0.03702862Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.12952242	Eh
Nuclear Repulsion	5515.86226161	Eh
Electronic Energy	-16942.99178402	Eh
One Electron Energy	-26862.20399919	Eh
Two Electron Energy	9919.21221517	Eh
Potential Energy	-22834.77903653	Eh
Kinetic Energy	11407.64951412	Eh
Virial Ratio	2.00170763
Dispersion correction	-0.029875138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-158.70538	159.10353	0.39815
y	37.57512	-38.04790	-0.47278
z	-63.07277	61.91746	-1.15532
μ [Debye]			3.33043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12952242	Eh
Final Single Point Energy	-11427.15939756
CPCM Dielectric	-0.03702862	Eh
Nuclear Repulsion	5515.86226161	Eh
Dispersion correction	-0.029875138	Eh

Report data

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