Tralomethrin_CONF53_octanol

Title:	Tralomethrin_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414476
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_CONF53_octanol
Br	3.749491	0.460306	0.102889
Br	2.456633	-1.254558	2.810288
Br	1.010184	-3.216791	0.832148
Br	4.116040	-2.895603	0.696399
O	-2.418799	-1.125249	-1.047766
O	-1.854668	-0.234828	0.922772
O	-3.952103	3.418625	-2.411277
N	-5.072462	-2.522892	-2.426509
C	0.474962	0.822937	-1.032063
C	0.972934	-0.085907	0.049746
C	-0.199010	-0.518762	-0.787790
C	2.274561	-0.826896	-0.049240
C	1.205344	0.949825	-2.346686
C	-0.188708	2.108741	-0.603238
C	-1.538600	-0.599457	-0.178080
C	2.461961	-1.934634	1.002214
C	-3.782325	-1.099590	-0.655820
C	-4.348480	0.303669	-0.620291
C	-4.485049	-1.903903	-1.657888
C	-3.905342	1.250696	-1.533547
C	-5.299996	0.634279	0.332953
C	-4.412368	2.539881	-1.476226
C	-5.816078	1.921811	0.360994
C	-5.378056	2.882590	-0.536268
C	-3.772075	4.736703	-2.083961
C	-3.143312	5.120671	-0.905370
C	-4.189070	5.683011	-3.008076
C	-2.944552	6.470791	-0.655693
C	-3.971532	7.029292	-2.750352
C	-3.356469	7.429334	-1.572444
H	0.722140	0.251752	1.050551
H	-0.014366	-1.249004	-1.568454
H	2.383719	-1.291506	-1.033085
H	1.691681	0.026768	-2.662193
H	0.499969	1.226490	-3.132298
H	1.963059	1.732419	-2.296858
H	-0.723975	2.025262	0.341039
H	0.567873	2.885771	-0.480805
H	-0.892628	2.452485	-1.363420
H	-3.925382	-1.587696	0.314589
H	-3.164612	1.007733	-2.285964
H	-5.633463	-0.104050	1.051141
H	-6.564157	2.185281	1.096906
H	-5.788064	3.883825	-0.498955
H	-2.806169	4.380991	-0.188996
H	-4.674030	5.366566	-3.923144
H	-2.457174	6.772393	0.262582
H	-4.294306	7.767203	-3.473419
H	-3.195295	8.480233	-1.371225

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	1.963530
Br2	C16	1.931751
Br3	C16	1.944352
Br4	C16	1.937256
O5	C15	1.344456
O5	C17	1.418973
O6	C15	1.201969
O7	C25	1.369991
O7	C22	1.363215
N8	C19	1.148468
C9	C14	1.509185
C9	C13	1.509236
C9	C10	1.498094
C9	C11	1.521205
C10	C12	1.501032
C10	C11	1.504089
C10	H31	1.085597
C11	H32	1.084796
C11	C15	1.474028
C12	H33	1.093494
C12	C16	1.538752
C13	H34	1.090001
C13	H35	1.091459
C13	H36	1.090444
C14	H38	1.091412
C14	H37	1.088641
C14	H39	1.091577
C17	C18	1.513582
C17	C19	1.464541
C17	H40	1.095631
C18	C21	1.386852
C18	C20	1.388261
C20	H41	1.083440
C20	C22	1.386492
C21	H42	1.082647
C21	C23	1.387395
C22	C24	1.390512
C23	C24	1.385655
C23	H43	1.081945
C24	H44	1.082576
C25	C26	1.389910
C25	C27	1.386857
C26	H45	1.083505
C26	C28	1.387324
C27	C29	1.387882
C27	H46	1.082900
C28	C30	1.388853
C28	H47	1.082465
C29	H48	1.082369
C29	C30	1.387733
C30	H49	1.082060

Solvation input


CPCM Dielectric	-0.03164065Eh
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	-11427.14503587	Eh
Nuclear Repulsion	5537.62903871	Eh
Electronic Energy	-16964.77407458	Eh
One Electron Energy	-26905.69627269	Eh
Two Electron Energy	9940.92219811	Eh
Potential Energy	-22834.81128142	Eh
Kinetic Energy	11407.66624554	Eh
Virial Ratio	2.00170752
Dispersion correction	-0.031013135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-138.69166	138.84659	0.15493
y	107.72638	-105.91094	1.81544
z	-59.88072	60.05379	0.17306
μ [Debye]			4.65209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14503587	Eh
Final Single Point Energy	-11427.17604901
CPCM Dielectric	-0.03164065	Eh
Nuclear Repulsion	5537.62903871	Eh
Dispersion correction	-0.031013135	Eh

Report data

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