Tralomethrin_CONF41_water

Title:	Tralomethrin_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406349
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_CONF41_water
Br	3.659882	-0.837326	-1.396564
Br	3.027025	0.619689	1.672648
Br	0.897613	-1.602638	2.258558
Br	3.852611	-2.415741	1.638606
O	-2.534017	-0.965676	0.294397
O	-1.544355	1.030244	0.064511
O	-5.507949	3.250124	-1.882562
N	-4.731986	-2.165496	2.435994
C	0.221263	-0.536115	-2.023736
C	0.946862	-0.385295	-0.727025
C	-0.455348	-0.948041	-0.727024
C	2.084589	-1.269604	-0.309234
C	0.545095	-1.669530	-2.966324
C	-0.187061	0.727248	-2.741764
C	-1.531499	-0.163943	-0.099822
C	2.453244	-1.158139	1.180134
C	-3.674471	-0.343498	0.891126
C	-4.633236	0.135177	-0.169270
C	-4.264265	-1.372686	1.746891
C	-4.661880	1.487536	-0.477340
C	-5.414055	-0.767780	-0.882797
C	-5.448670	1.928346	-1.532864
C	-6.227020	-0.305227	-1.905017
C	-6.238327	1.039570	-2.246183
C	-4.356642	4.002029	-1.882851
C	-3.134153	3.490213	-2.303558
C	-4.474361	5.327926	-1.492337
C	-2.023171	4.321517	-2.317547
C	-3.356519	6.149826	-1.524360
C	-2.126156	5.650893	-1.929354
H	1.027932	0.643967	-0.392303
H	-0.547821	-2.020860	-0.602176
H	1.855642	-2.319613	-0.512860
H	-0.327084	-1.896334	-3.581151
H	1.358026	-1.390501	-3.636989
H	0.827574	-2.589341	-2.454813
H	-0.327434	1.575122	-2.075281
H	0.589838	1.000258	-3.457386
H	-1.111550	0.572538	-3.300571
H	-3.375584	0.483350	1.542086
H	-4.067382	2.186834	0.096462
H	-5.396842	-1.824552	-0.646254
H	-6.845623	-0.999695	-2.457164
H	-6.856704	1.396715	-3.059628
H	-3.037535	2.459265	-2.620873
H	-5.433344	5.713132	-1.169903
H	-1.071226	3.921182	-2.642373
H	-3.450799	7.184379	-1.221568
H	-1.255514	6.292608	-1.944904

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	1.962320
Br2	C16	1.931959
Br3	C16	1.944368
Br4	C16	1.936488
O5	C17	1.429625
O5	C15	1.342843
O6	C15	1.205510
O7	C22	1.368539
O7	C25	1.375089
N8	C19	1.149858
C9	C14	1.509430
C9	C10	1.493553
C9	C13	1.509294
C9	C11	1.519522
C10	H31	1.085353
C10	C11	1.510919
C10	C12	1.500325
C11	H32	1.084011
C11	C15	1.471833
C12	C16	1.538359
C12	H33	1.093800
C13	H36	1.089720
C13	H34	1.090939
C13	H35	1.090186
C14	H37	1.087564
C14	H38	1.090973
C14	H39	1.091275
C17	C18	1.507581
C17	H40	1.093965
C17	C19	1.462675
C18	C20	1.387300
C18	C21	1.390730
C20	C22	1.388338
C20	H41	1.082448
C21	C23	1.385569
C21	H42	1.083059
C22	C24	1.386472
C23	C24	1.387444
C23	H43	1.081583
C24	H44	1.082421
C25	C26	1.390478
C25	C27	1.387214
C26	C28	1.387639
C26	H45	1.082995
C27	H46	1.082588
C27	C29	1.387846
C28	H47	1.082580
C28	C30	1.388719
C29	H48	1.082068
C29	C30	1.388073
C30	H49	1.081692

Solvation input


CPCM Dielectric	-0.03523279Eh
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	-11427.12976483	Eh
Nuclear Repulsion	5617.03148040	Eh
Electronic Energy	-17044.16124522	Eh
One Electron Energy	-27064.45894744	Eh
Two Electron Energy	10020.29770222	Eh
Potential Energy	-22834.78009765	Eh
Kinetic Energy	11407.65033283	Eh
Virial Ratio	2.00170758
Dispersion correction	-0.031327713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-141.94560	142.17360	0.22800
y	58.76178	-58.60959	0.15219
z	-70.34386	68.26727	-2.07658
μ [Debye]			5.32405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12976483	Eh
Final Single Point Energy	-11427.16109254
CPCM Dielectric	-0.03523279	Eh
Nuclear Repulsion	5617.0314804	Eh
Dispersion correction	-0.031327713	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License