Tralomethrin_CONF102_octanol

Title:	Tralomethrin_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403557
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_CONF102_octanol
Br	4.195985	-1.895322	-0.445710
Br	3.111784	-0.766516	2.639153
Br	0.353246	-2.179605	2.159458
Br	2.987386	-3.860457	2.104115
O	-1.972567	-0.084592	-0.441815
O	-0.419903	1.458741	0.003339
O	-3.803321	5.425547	-1.368783
N	-5.115069	-0.601492	0.408266
C	1.353565	-0.408566	-1.824624
C	1.659956	-0.656034	-0.382424
C	0.223620	-0.688406	-0.848342
C	2.310958	-1.918440	0.103014
C	1.577808	-1.479726	-2.865294
C	1.592380	0.982597	-2.357981
C	-0.705359	0.356181	-0.383855
C	2.221727	-2.146395	1.622029
C	-2.983907	0.836469	-0.057594
C	-3.280051	1.854075	-1.135199
C	-4.169401	0.015759	0.199942
C	-3.415265	3.188956	-0.787549
C	-3.450816	1.446366	-2.453353
C	-3.726673	4.124184	-1.765893
C	-3.750359	2.393003	-3.419607
C	-3.890360	3.733070	-3.088453
C	-4.705220	6.267940	-1.966626
C	-6.042421	5.917234	-2.106920
C	-4.250179	7.512756	-2.373868
C	-6.925289	6.829626	-2.665639
C	-5.147103	8.419522	-2.922423
C	-6.483951	8.080969	-3.076103
H	1.942513	0.238348	0.164561
H	-0.228785	-1.666539	-0.966696
H	1.868347	-2.793835	-0.379242
H	0.913202	-1.309912	-3.714111
H	2.601562	-1.449434	-3.239559
H	1.379912	-2.487790	-2.500963
H	2.595770	1.037427	-2.783879
H	0.882779	1.220887	-3.152125
H	1.520899	1.755817	-1.596439
H	-2.724772	1.338970	0.880342
H	-3.281925	3.508148	0.239423
H	-3.355449	0.403985	-2.730208
H	-3.877909	2.087233	-4.449659
H	-4.118761	4.458187	-3.859191
H	-6.397922	4.948216	-1.778486
H	-3.205326	7.771585	-2.255984
H	-7.967763	6.559253	-2.774066
H	-4.792854	9.392439	-3.237774
H	-7.179342	8.788384	-3.508341

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	1.963405
Br2	C16	1.931530
Br3	C16	1.944519
Br4	C16	1.938208
O5	C17	1.420841
O5	C15	1.342928
O6	C15	1.202931
O7	C25	1.371300
O7	C22	1.362761
N8	C19	1.148340
C9	C11	1.519280
C9	C14	1.508919
C9	C10	1.495011
C9	C13	1.510186
C10	C11	1.510360
C10	H31	1.085795
C10	C12	1.501040
C11	C15	1.473062
C11	H32	1.084169
C12	H33	1.093065
C12	C16	1.538614
C13	H35	1.090442
C13	H34	1.091342
C13	H36	1.089997
C14	H39	1.087624
C14	H37	1.091415
C14	H38	1.091320
C17	H40	1.095163
C17	C18	1.511442
C17	C19	1.464679
C18	C20	1.386020
C18	C21	1.390294
C20	C22	1.388806
C20	H41	1.083667
C21	C23	1.385458
C21	H42	1.082729
C22	C24	1.388859
C23	C24	1.387459
C23	H43	1.082022
C24	H44	1.082589
C25	C27	1.386534
C25	C26	1.389526
C26	H45	1.083165
C26	C28	1.387113
C27	H46	1.082870
C27	C29	1.388384
C28	C30	1.388927
C28	H47	1.082409
C29	C30	1.387587
C29	H48	1.082361
C30	H49	1.082051

Solvation input


CPCM Dielectric	-0.03117362Eh
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	-11427.14593456	Eh
Nuclear Repulsion	5396.28141849	Eh
Electronic Energy	-16823.42735305	Eh
One Electron Energy	-26623.29863372	Eh
Two Electron Energy	9799.87128067	Eh
Potential Energy	-22834.80954965	Eh
Kinetic Energy	11407.66361509	Eh
Virial Ratio	2.00170783
Dispersion correction	-0.028706312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-129.71418	129.90969	0.19551
y	125.05192	-124.41743	0.63449
z	-98.01209	95.86480	-2.14729
μ [Debye]			5.71291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14593456	Eh
Final Single Point Energy	-11427.17464087
CPCM Dielectric	-0.03117362	Eh
Nuclear Repulsion	5396.28141849	Eh
Dispersion correction	-0.028706312	Eh

Report data

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