Tralomethrin_CONF36_octanol

Title:	Tralomethrin_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464688
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_CONF36_octanol
Br	3.767084	0.610904	-0.708943
Br	3.043023	-0.960015	2.280652
Br	1.053331	-2.860131	0.778011
Br	4.057326	-2.753512	-0.097680
O	-2.571786	-0.602514	-0.262086
O	-1.480565	0.358484	1.447244
O	-4.997728	3.586715	-1.730406
N	-4.569099	-3.139400	0.397343
C	0.334959	1.143388	-1.086487
C	1.032060	0.251424	-0.105691
C	-0.337015	-0.130156	-0.600309
C	2.223722	-0.582514	-0.474268
C	0.720152	1.156760	-2.546007
C	-0.134297	2.488446	-0.589766
C	-1.478521	-0.085635	0.331097
C	2.580076	-1.677868	0.545840
C	-3.786614	-0.647283	0.466698
C	-4.815245	0.304427	-0.112913
C	-4.230760	-2.042592	0.418940
C	-4.393621	1.506513	-0.668732
C	-6.170202	0.011376	-0.025279
C	-5.340583	2.413176	-1.128772
C	-7.101318	0.923787	-0.499227
C	-6.696868	2.128258	-1.047423
C	-3.881352	4.277927	-1.338494
C	-3.061466	4.782120	-2.337540
C	-3.611214	4.533824	0.000324
C	-1.964225	5.558903	-1.991740
C	-2.504548	5.302159	0.331356
C	-1.678495	5.818512	-0.658827
H	1.059282	0.651434	0.902849
H	-0.400602	-0.909092	-1.352122
H	2.071348	-1.077463	-1.437629
H	1.530158	1.863902	-2.727591
H	1.030806	0.182143	-2.922639
H	-0.133853	1.474160	-3.146993
H	-0.356533	2.500187	0.475587
H	0.641608	3.234846	-0.767689
H	-1.028586	2.806508	-1.129148
H	-3.617382	-0.396781	1.519740
H	-3.341101	1.744201	-0.757431
H	-6.514519	-0.919218	0.407651
H	-8.156475	0.693436	-0.435069
H	-7.423058	2.841496	-1.416072
H	-3.286954	4.575631	-3.376437
H	-4.258396	4.149487	0.779217
H	-1.327399	5.955302	-2.772067
H	-2.294889	5.504846	1.373763
H	-0.819946	6.420614	-0.392049

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	1.965015
Br2	C16	1.933703
Br3	C16	1.944891
Br4	C16	1.937368
O5	C17	1.417370
O5	C15	1.346944
O6	C15	1.201262
O7	C25	1.370279
O7	C22	1.362610
N8	C19	1.148010
C9	C14	1.508680
C9	C13	1.509553
C9	C10	1.497835
C9	C11	1.519813
C10	C12	1.500453
C10	C11	1.504864
C10	H31	1.085312
C11	H32	1.084439
C11	C15	1.473952
C12	H33	1.093735
C12	C16	1.538639
C13	H36	1.091445
C13	H34	1.090473
C13	H35	1.090062
C14	H38	1.091237
C14	H37	1.088349
C14	H39	1.091718
C17	C19	1.465071
C17	H40	1.095577
C17	C18	1.516503
C18	C21	1.389053
C18	C20	1.389861
C20	H41	1.082664
C20	C22	1.389393
C21	H42	1.082584
C21	C23	1.387118
C22	C24	1.388274
C23	C24	1.383781
C23	H43	1.081912
C24	H44	1.082572
C25	C27	1.389565
C25	C26	1.387269
C26	H45	1.082954
C26	C28	1.388131
C27	C29	1.387311
C27	H46	1.083159
C28	C30	1.387694
C28	H47	1.082400
C29	C30	1.389045
C29	H48	1.082428
C30	H49	1.082037

Solvation input


CPCM Dielectric	-0.02952683Eh
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	-11427.14466545	Eh
Nuclear Repulsion	5608.96737741	Eh
Electronic Energy	-17036.11204286	Eh
One Electron Energy	-27048.13236604	Eh
Two Electron Energy	10012.02032318	Eh
Potential Energy	-22834.78618816	Eh
Kinetic Energy	11407.64152271	Eh
Virial Ratio	2.00170966
Dispersion correction	-0.032261425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-143.62324	143.49882	-0.12443
y	94.84404	-92.87210	1.97194
z	-36.97289	35.97712	-0.99577
μ [Debye]			5.62397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14466545	Eh
Final Single Point Energy	-11427.17692688
CPCM Dielectric	-0.02952683	Eh
Nuclear Repulsion	5608.96737741	Eh
Dispersion correction	-0.032261425	Eh

Report data

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