Tralomethrin_CONF67_octanol

Title:	Tralomethrin_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406396
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_CONF67_octanol
Br	3.608079	-1.131625	2.103015
Br	2.113202	-3.772522	0.474227
Br	1.370337	-1.858250	-1.902563
Br	4.364876	-2.211172	-1.073159
O	-1.830883	0.642341	-0.873731
O	-1.893038	-0.998023	0.643974
O	-4.785517	4.403795	1.260127
N	-3.606794	1.458612	-3.527996
C	0.608726	0.620168	1.733154
C	1.022174	-0.659241	1.077450
C	0.107251	0.283894	0.338273
C	2.412248	-0.894488	0.563888
C	1.551784	1.797273	1.807402
C	-0.308733	0.524552	2.926928
C	-1.286907	-0.120953	0.086456
C	2.558322	-2.098206	-0.381105
C	-3.209647	0.428358	-1.159774
C	-4.104530	1.088320	-0.138551
C	-3.416785	1.010959	-2.487739
C	-4.013427	2.461826	0.057916
C	-4.988313	0.322421	0.606676
C	-4.839018	3.068442	0.992867
C	-5.796074	0.941745	1.550404
C	-5.731149	2.311293	1.743286
C	-4.563233	5.308124	0.255479
C	-5.165429	5.193924	-0.991956
C	-3.753699	6.394249	0.555336
C	-4.937905	6.176813	-1.944409
C	-3.546047	7.375866	-0.403321
C	-4.130631	7.269622	-1.657606
H	0.536940	-1.539180	1.488490
H	0.548268	0.889251	-0.445662
H	2.784817	-0.016213	0.030300
H	2.187933	1.731908	2.690567
H	2.195233	1.892342	0.932675
H	0.977825	2.722278	1.883501
H	-0.949154	1.405866	2.993695
H	-0.946504	-0.356578	2.913265
H	0.288174	0.479540	3.839413
H	-3.438584	-0.639459	-1.230649
H	-3.308924	3.050894	-0.518368
H	-5.048087	-0.747206	0.452457
H	-6.488452	0.353087	2.137480
H	-6.367740	2.796890	2.472270
H	-5.808368	4.354409	-1.225553
H	-3.296614	6.472352	1.533901
H	-5.403950	6.086546	-2.917185
H	-2.916851	8.224093	-0.166161
H	-3.961146	8.033187	-2.405277

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	1.963456
Br2	C16	1.932112
Br3	C16	1.945179
Br4	C16	1.937869
O5	C17	1.424289
O5	C15	1.341822
O6	C15	1.203110
O7	C22	1.362886
O7	C25	1.369868
N8	C19	1.148317
C9	C11	1.519951
C9	C13	1.510115
C9	C14	1.508632
C9	C10	1.495919
C10	C11	1.507637
C10	C12	1.500464
C10	H31	1.085679
C11	H32	1.084208
C11	C15	1.473428
C12	C16	1.537298
C12	H33	1.093111
C13	H36	1.091263
C13	H34	1.090385
C13	H35	1.090051
C14	H39	1.091308
C14	H37	1.091472
C14	H38	1.087809
C17	H40	1.094380
C17	C19	1.464862
C17	C18	1.509722
C18	C20	1.390474
C18	C21	1.386736
C20	C22	1.386981
C20	H41	1.084172
C21	H42	1.082339
C21	C23	1.388043
C22	C24	1.390072
C23	C24	1.384587
C23	H43	1.081926
C24	H44	1.082807
C25	C26	1.389883
C25	C27	1.387417
C26	C28	1.387445
C26	H45	1.082924
C27	C29	1.387701
C27	H46	1.082874
C28	C30	1.388589
C28	H47	1.082423
C29	C30	1.387897
C29	H48	1.082415
C30	H49	1.082021

Solvation input


CPCM Dielectric	-0.03002821Eh
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	-11427.14607299	Eh
Nuclear Repulsion	5492.68835431	Eh
Electronic Energy	-16919.83442729	Eh
One Electron Energy	-26816.15048498	Eh
Two Electron Energy	9896.31605769	Eh
Potential Energy	-22834.81477520	Eh
Kinetic Energy	11407.66870221	Eh
Virial Ratio	2.00170739
Dispersion correction	-0.029354672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-141.89306	141.80781	-0.08526
y	125.78633	-124.87293	0.91340
z	17.59216	-16.43135	1.16081
μ [Debye]			3.76071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14607299	Eh
Final Single Point Energy	-11427.17542766
CPCM Dielectric	-0.03002821	Eh
Nuclear Repulsion	5492.68835431	Eh
Dispersion correction	-0.029354672	Eh

Report data

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