Tralomethrin_CONF16_water

Title:	Tralomethrin_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406356
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_CONF16_water
Br	2.877288	0.463513	-1.448171
Br	0.593176	1.638681	0.836582
Br	0.947503	-0.992638	2.521380
Br	3.436310	0.803304	1.917267
O	-1.864489	-2.115263	-0.179054
O	-1.284442	-4.175140	0.445115
O	-3.577805	2.493050	-0.601109
N	-4.054344	-4.189077	-1.679782
C	0.848058	-2.368174	-1.732364
C	0.799701	-1.291989	-0.694830
C	0.408006	-2.697034	-0.314168
C	2.030670	-0.680393	-0.093645
C	2.157244	-2.983326	-2.163913
C	-0.164979	-2.291778	-2.848645
C	-0.970587	-3.087390	0.028809
C	1.768120	0.148489	1.175471
C	-3.229281	-2.395070	0.041939
C	-4.022491	-1.115985	-0.140945
C	-3.683295	-3.407736	-0.921640
C	-3.378526	0.103440	-0.286669
C	-5.410827	-1.184904	-0.139260
C	-4.136837	1.253034	-0.475141
C	-6.151245	-0.025754	-0.303919
C	-5.522414	1.196074	-0.485865
C	-2.350779	2.687401	-1.186254
C	-1.881885	1.920750	-2.245962
C	-1.609286	3.759544	-0.705736
C	-0.648287	2.225440	-2.805403
C	-0.390183	4.066362	-1.294354
C	0.100006	3.296367	-2.339509
H	-0.015651	-0.591570	-0.840152
H	1.137444	-3.279095	0.238667
H	2.767527	-1.448697	0.156881
H	2.613731	-2.396309	-2.961263
H	2.878580	-3.073888	-1.351753
H	1.981316	-3.987379	-2.552909
H	-0.437658	-3.290663	-3.192956
H	-1.077376	-1.767709	-2.569686
H	0.268211	-1.756994	-3.695273
H	-3.389698	-2.795206	1.048939
H	-2.300386	0.165676	-0.258495
H	-5.917241	-2.134074	-0.013285
H	-7.231678	-0.074560	-0.303707
H	-6.101186	2.099454	-0.628650
H	-2.458941	1.094611	-2.640627
H	-1.990777	4.354042	0.114983
H	-0.276479	1.617891	-3.619839
H	0.182243	4.904601	-0.919316
H	1.060252	3.523602	-2.781405

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	1.964694
Br2	C16	1.927696
Br3	C16	1.946035
Br4	C16	1.939562
O5	C17	1.410598
O5	C15	1.336899
O6	C15	1.206240
O7	C22	1.366025
O7	C25	1.373230
N8	C19	1.150196
C9	C10	1.495657
C9	C11	1.520880
C9	C14	1.509359
C9	C13	1.509508
C10	C11	1.507475
C10	H31	1.084668
C10	C12	1.500253
C11	H32	1.084666
C11	C15	1.473272
C12	C16	1.538387
C12	H33	1.093624
C13	H36	1.091050
C13	H34	1.090292
C13	H35	1.090014
C14	H39	1.091067
C14	H37	1.091181
C14	H38	1.088547
C17	H40	1.095396
C17	C19	1.469730
C17	C18	1.516142
C18	C21	1.390047
C18	C20	1.386695
C20	H41	1.080302
C20	C22	1.390009
C21	C23	1.385265
C21	H42	1.083166
C22	C24	1.386789
C23	C24	1.386144
C23	H43	1.081535
C24	H44	1.082340
C25	C27	1.389316
C25	C26	1.389459
C26	C28	1.388371
C26	H45	1.082248
C27	H46	1.082840
C27	C29	1.388100
C28	C30	1.387042
C28	H47	1.081972
C29	H48	1.082114
C29	C30	1.387633
C30	H49	1.081194

Solvation input


CPCM Dielectric	-0.03649077Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.12632669	Eh
Nuclear Repulsion	6043.99277397	Eh
Electronic Energy	-17471.11910066	Eh
One Electron Energy	-27917.42470626	Eh
Two Electron Energy	10446.30560561	Eh
Potential Energy	-22834.75818101	Eh
Kinetic Energy	11407.63185433	Eh
Virial Ratio	2.00170890
Dispersion correction	-0.036991193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-89.67334	90.36688	0.69355
y	-26.41989	27.60418	1.18429
z	-60.35895	60.24154	-0.11741
μ [Debye]			3.50117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12632669	Eh
Final Single Point Energy	-11427.16331788
CPCM Dielectric	-0.03649077	Eh
Nuclear Repulsion	6043.99277397	Eh
Dispersion correction	-0.036991193	Eh

Report data

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