Tralomethrin_CONF47_octanol

Title:	Tralomethrin_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403523
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_CONF47_octanol
Br	3.481504	-1.650502	-1.509889
Br	3.185671	1.030289	0.638860
Br	1.465706	-0.747931	2.576882
Br	4.352219	-1.647672	1.811020
O	-2.556668	-1.195980	0.787464
O	-1.513940	0.590479	-0.060894
O	-5.494120	2.819040	-2.241128
N	-5.236761	-1.852913	2.576233
C	-0.010903	-1.860493	-1.498316
C	0.879184	-1.056342	-0.599921
C	-0.439675	-1.552716	-0.073479
C	2.168652	-1.592240	-0.050574
C	0.272731	-3.314627	-1.788174
C	-0.652287	-1.143201	-2.660366
C	-1.516768	-0.583289	0.202536
C	2.756253	-0.789872	1.123773
C	-3.722533	-0.408273	1.012752
C	-4.441660	-0.085421	-0.275655
C	-4.561334	-1.227123	1.890175
C	-4.640507	1.241466	-0.624885
C	-4.861358	-1.112388	-1.113150
C	-5.246060	1.541395	-1.838826
C	-5.485044	-0.797567	-2.309700
C	-5.671306	0.525013	-2.682717
C	-4.625688	3.837367	-1.954609
C	-3.244998	3.675955	-1.968721
C	-5.190521	5.081313	-1.709057
C	-2.434910	4.774419	-1.717113
C	-4.366995	6.172347	-1.473950
C	-2.986946	6.023930	-1.469265
H	0.902699	0.000984	-0.844871
H	-0.429382	-2.414350	0.585236
H	2.052408	-2.624052	0.291742
H	0.949611	-3.419098	-2.636801
H	0.702995	-3.850703	-0.942079
H	-0.657494	-3.823981	-2.046560
H	-1.620160	-1.587185	-2.901450
H	-0.804219	-0.080478	-2.480534
H	-0.017360	-1.235216	-3.543114
H	-3.478061	0.510483	1.556150
H	-4.314467	2.028600	0.043697
H	-4.708300	-2.148891	-0.838017
H	-5.821705	-1.588351	-2.966788
H	-6.147528	0.770072	-3.623754
H	-2.795226	2.711797	-2.171467
H	-6.267733	5.192602	-1.708361
H	-1.359945	4.647355	-1.722599
H	-4.811059	7.141397	-1.285835
H	-2.346678	6.874694	-1.277102

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	1.963816
Br2	C16	1.931975
Br3	C16	1.943913
Br4	C16	1.937843
O5	C17	1.424948
O5	C15	1.341239
O6	C15	1.202969
O7	C25	1.368670
O7	C22	1.362262
N8	C19	1.148255
C9	C13	1.509626
C9	C11	1.519451
C9	C10	1.498675
C9	C14	1.508722
C10	H31	1.085584
C10	C11	1.504300
C10	C12	1.500565
C11	H32	1.084631
C11	C15	1.475162
C12	H33	1.093311
C12	C16	1.538883
C13	H35	1.090129
C13	H34	1.090527
C13	H36	1.091569
C14	H39	1.091258
C14	H38	1.088487
C14	H37	1.091797
C17	C18	1.510420
C17	H40	1.095062
C17	C19	1.464231
C18	C20	1.386409
C18	C21	1.390038
C20	H41	1.082998
C20	C22	1.389354
C21	C23	1.385579
C21	H42	1.083265
C22	C24	1.387811
C23	C24	1.386742
C23	H43	1.081871
C24	H44	1.082770
C25	C27	1.388068
C25	C26	1.390165
C26	C28	1.387866
C26	H45	1.083052
C27	C29	1.387020
C27	H46	1.082946
C28	H47	1.082463
C28	C30	1.388326
C29	C30	1.388015
C29	H48	1.082422
C30	H49	1.081975

Solvation input


CPCM Dielectric	-0.03049280Eh
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	-11427.14512476	Eh
Nuclear Repulsion	5564.99249042	Eh
Electronic Energy	-16992.13761518	Eh
One Electron Energy	-26960.39097975	Eh
Two Electron Energy	9968.25336457	Eh
Potential Energy	-22834.80945554	Eh
Kinetic Energy	11407.66433079	Eh
Virial Ratio	2.00170769
Dispersion correction	-0.030315844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-153.57790	153.94077	0.36287
y	34.22860	-34.51609	-0.28749
z	-59.26953	57.91248	-1.35705
μ [Debye]			3.64454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14512476	Eh
Final Single Point Energy	-11427.1754406
CPCM Dielectric	-0.0304928	Eh
Nuclear Repulsion	5564.99249042	Eh
Dispersion correction	-0.030315844	Eh

Report data

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