Tralomethrin_CONF109_octanol

Title:	Tralomethrin_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406447
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_CONF109_octanol
Br	2.818387	-3.830815	1.801809
Br	3.134806	-2.955049	-1.536782
Br	2.792512	0.061873	-0.734410
Br	5.110538	-1.628778	0.515414
O	-1.396536	0.760193	0.062202
O	-1.183470	-1.123958	-1.115873
O	-6.357445	3.630074	0.194211
N	-1.005550	1.868334	-3.104000
C	-0.204928	-2.078856	1.797516
C	0.871676	-2.085053	0.758456
C	0.028157	-0.850018	0.934614
C	2.332389	-2.062632	1.099958
C	0.130097	-1.908954	3.259990
C	-1.403118	-2.964352	1.564430
C	-0.892538	-0.465867	-0.151436
C	3.264896	-1.704334	-0.070073
C	-2.301668	1.265450	-0.910859
C	-2.973100	2.490059	-0.344041
C	-1.562837	1.597843	-2.136382
C	-4.357294	2.551453	-0.340959
C	-2.218344	3.545461	0.157228
C	-4.997193	3.670973	0.178617
C	-2.869745	4.650882	0.677758
C	-4.256305	4.723467	0.698805
C	-7.099321	4.781204	0.141409
C	-8.164125	4.889580	1.023626
C	-6.851105	5.772587	-0.800077
C	-8.992298	6.001580	0.959259
C	-7.679531	6.884535	-0.844107
C	-8.751171	7.004889	0.031354
H	0.626804	-2.678399	-0.116932
H	0.460979	-0.012393	1.470392
H	2.536892	-1.353766	1.906382
H	0.981134	-1.250828	3.434886
H	-0.722281	-1.475917	3.786132
H	0.347294	-2.872240	3.722686
H	-1.623159	-3.122774	0.510237
H	-1.225125	-3.944285	2.010707
H	-2.291936	-2.542726	2.037237
H	-3.054096	0.516870	-1.174637
H	-4.946884	1.732319	-0.735462
H	-1.136170	3.510381	0.145720
H	-2.293543	5.473425	1.080424
H	-4.741455	5.593497	1.122098
H	-8.347615	4.105541	1.747693
H	-6.027330	5.681627	-1.497291
H	-9.826439	6.083054	1.644253
H	-7.486963	7.657958	-1.576420
H	-9.395683	7.872875	-0.013321

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	1.963482
Br2	C16	1.931954
Br3	C16	1.945245
Br4	C16	1.937756
O5	C15	1.342713
O5	C17	1.421758
O6	C15	1.203272
O7	C25	1.370499
O7	C22	1.360956
N8	C19	1.148921
C9	C14	1.508009
C9	C13	1.509947
C9	C10	1.496249
C9	C11	1.519530
C10	C12	1.500270
C10	H31	1.085507
C10	C11	1.505944
C11	H32	1.084439
C11	C15	1.474705
C12	C16	1.538480
C12	H33	1.092992
C13	H35	1.091281
C13	H36	1.090496
C13	H34	1.089946
C14	H37	1.088503
C14	H38	1.091381
C14	H39	1.091473
C17	C18	1.507239
C17	H40	1.093663
C17	C19	1.469103
C18	C21	1.390971
C18	C20	1.385558
C20	C22	1.390236
C20	H41	1.083619
C21	C23	1.384641
C21	H42	1.082804
C22	C24	1.388256
C23	C24	1.388618
C23	H43	1.082001
C24	H44	1.082358
C25	C26	1.387033
C25	C27	1.389549
C26	C28	1.388005
C26	H45	1.082894
C27	H46	1.083045
C27	C29	1.387320
C28	C30	1.387724
C28	H47	1.082426
C29	C30	1.389003
C29	H48	1.082381
C30	H49	1.082031

Solvation input


CPCM Dielectric	-0.03269243Eh
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	-11427.14648606	Eh
Nuclear Repulsion	5353.77881501	Eh
Electronic Energy	-16780.92530107	Eh
One Electron Energy	-26538.87906904	Eh
Two Electron Energy	9757.95376797	Eh
Potential Energy	-22834.80476706	Eh
Kinetic Energy	11407.65828100	Eh
Virial Ratio	2.00170834
Dispersion correction	-0.028015523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-181.52934	179.82339	-1.70596
y	104.48614	-103.29342	1.19272
z	19.53401	-16.70081	2.83321
μ [Debye]			8.93612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14648606	Eh
Final Single Point Energy	-11427.17450158
CPCM Dielectric	-0.03269243	Eh
Nuclear Repulsion	5353.77881501	Eh
Dispersion correction	-0.028015523	Eh

Report data

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