Tralomethrin_CONF91_water

Title:	Tralomethrin_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406316
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_CONF91_water
Br	4.013244	-1.801926	-0.834098
Br	3.311157	-0.301383	2.202672
Br	0.811002	-2.167840	2.510841
Br	3.651635	-3.424196	2.161552
O	-2.323296	-0.675984	-0.131618
O	-0.826949	0.956333	0.168173
O	-4.156274	4.784468	-1.355394
N	-5.523995	-1.183647	0.466703
C	0.748789	-1.004952	-1.800935
C	1.361822	-0.933017	-0.437164
C	-0.111884	-1.211302	-0.564469
C	2.288199	-1.991649	0.083973
C	0.928802	-2.224542	-2.671625
C	0.657501	0.275390	-2.593482
C	-1.073955	-0.184061	-0.131396
C	2.516282	-1.957498	1.603835
C	-3.365613	0.251965	0.139347
C	-3.574356	1.233477	-0.992089
C	-4.564266	-0.567645	0.319370
C	-3.791718	2.568709	-0.692718
C	-3.569266	0.794858	-2.310828
C	-4.001051	3.477055	-1.722099
C	-3.768048	1.716026	-3.327135
C	-3.982653	3.058009	-3.046048
C	-4.929532	5.628548	-2.117616
C	-4.418393	6.888994	-2.386716
C	-6.200067	5.266444	-2.546979
C	-5.191832	7.799632	-3.093538
C	-6.955876	6.181899	-3.264751
C	-6.458124	7.449230	-3.540229
H	1.611414	0.075292	-0.122334
H	-0.446615	-2.233329	-0.426311
H	1.920512	-2.990779	-0.164693
H	1.847281	-2.150246	-3.254485
H	0.957332	-3.157177	-2.108908
H	0.097635	-2.297514	-3.374447
H	0.597579	1.164737	-1.970010
H	1.544219	0.376886	-3.220875
H	-0.213823	0.260746	-3.250573
H	-3.187242	0.785241	1.079079
H	-3.793337	2.907767	0.336202
H	-3.409086	-0.248248	-2.551386
H	-3.754869	1.388757	-4.357981
H	-4.126121	3.760728	-3.856390
H	-3.427918	7.156012	-2.041043
H	-6.601386	4.285682	-2.324224
H	-4.795441	8.785040	-3.300176
H	-7.944759	5.901971	-3.603296
H	-7.055271	8.159170	-4.096567

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	1.963321
Br2	C16	1.932136
Br3	C16	1.942906
Br4	C16	1.936822
O5	C17	1.421596
O5	C15	1.342699
O6	C15	1.204679
O7	C25	1.375275
O7	C22	1.366710
N8	C19	1.149889
C9	C14	1.508556
C9	C10	1.496949
C9	C13	1.509273
C9	C11	1.520588
C10	H31	1.085404
C10	C11	1.505144
C10	C12	1.500153
C11	H32	1.084284
C11	C15	1.472534
C12	C16	1.537260
C12	H33	1.093293
C13	H35	1.089620
C13	H36	1.090927
C13	H34	1.090344
C14	H38	1.090959
C14	H37	1.087771
C14	H39	1.091416
C17	H40	1.095124
C17	C18	1.512312
C17	C19	1.463194
C18	C20	1.385537
C18	C21	1.389779
C20	C22	1.388718
C20	H41	1.083346
C21	H42	1.082403
C21	C23	1.385981
C22	C24	1.388805
C23	H43	1.081629
C23	C24	1.387798
C24	H44	1.082151
C25	C26	1.386507
C25	C27	1.389148
C26	C28	1.388188
C26	H45	1.082511
C27	H46	1.082853
C27	C29	1.387264
C28	H47	1.082060
C28	C30	1.387736
C29	C30	1.389163
C29	H48	1.082064
C30	H49	1.081717

Solvation input


CPCM Dielectric	-0.03741618Eh
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	-11427.12963902	Eh
Nuclear Repulsion	5412.04844581	Eh
Electronic Energy	-16839.17808483	Eh
One Electron Energy	-26654.92139424	Eh
Two Electron Energy	9815.74330941	Eh
Potential Energy	-22834.78522715	Eh
Kinetic Energy	11407.65558813	Eh
Virial Ratio	2.00170710
Dispersion correction	-0.029350365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-146.78695	146.89267	0.10572
y	101.25721	-100.95464	0.30257
z	-95.97565	93.85464	-2.12101
μ [Debye]			5.45238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12963902	Eh
Final Single Point Energy	-11427.15898938
CPCM Dielectric	-0.03741618	Eh
Nuclear Repulsion	5412.04844581	Eh
Dispersion correction	-0.029350365	Eh

Report data

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