Tralomethrin_CONF37_water

Title:	Tralomethrin_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406352
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_CONF37_water
Br	3.729385	0.242817	1.016967
Br	2.569812	-2.995255	1.055369
Br	0.766472	-2.374799	-1.433617
Br	3.863405	-1.979209	-1.622051
O	-2.438091	-0.186422	-0.622561
O	-1.947891	-0.763917	1.483942
O	-5.270241	3.955194	0.173388
N	-4.544398	-1.391914	-2.861685
C	0.405163	1.293202	1.093096
C	0.928418	-0.080321	0.822521
C	-0.331904	0.382128	0.127735
C	2.154978	-0.336129	-0.003621
C	1.033617	2.511700	0.460845
C	-0.136865	1.559979	2.475170
C	-1.621185	-0.250737	0.444592
C	2.337206	-1.799183	-0.443268
C	-3.753499	-0.687864	-0.472022
C	-4.712683	0.339434	0.089153
C	-4.178341	-1.073956	-1.818741
C	-4.485918	1.694007	-0.109738
C	-5.853756	-0.101480	0.746341
C	-5.413132	2.608644	0.373193
C	-6.778256	0.825617	1.202490
C	-6.561157	2.183166	1.025971
C	-4.025049	4.528689	0.284899
C	-3.190207	4.247056	1.359037
C	-3.654991	5.450441	-0.682777
C	-1.970847	4.901333	1.454989
C	-2.433583	6.101018	-0.570427
C	-1.585696	5.826692	0.493385
H	0.776902	-0.774867	1.643167
H	-0.223592	0.669569	-0.911815
H	2.144400	0.275357	-0.910206
H	1.852652	2.887573	1.074220
H	1.416355	2.326914	-0.542793
H	0.289305	3.306082	0.381456
H	-0.958591	2.276577	2.438763
H	-0.487224	0.664096	2.981228
H	0.652410	1.993251	3.091223
H	-3.771877	-1.592074	0.145119
H	-3.606427	2.038372	-0.639225
H	-6.020201	-1.160515	0.897639
H	-7.670155	0.490377	1.714313
H	-7.276164	2.909163	1.390827
H	-3.485874	3.534163	2.118763
H	-4.318337	5.660283	-1.512121
H	-1.320422	4.687907	2.293034
H	-2.144578	6.821288	-1.324419
H	-0.633554	6.333262	0.576667

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	1.963552
Br2	C16	1.931478
Br3	C16	1.944050
Br4	C16	1.936807
O5	C17	1.415770
O5	C15	1.345469
O6	C15	1.204300
O7	C25	1.375440
O7	C22	1.368772
N8	C19	1.150142
C9	C14	1.508341
C9	C13	1.509779
C9	C10	1.494514
C9	C11	1.518303
C10	H31	1.085731
C10	C12	1.500799
C10	C11	1.511621
C11	H32	1.083982
C11	C15	1.470769
C12	C16	1.538513
C12	H33	1.093583
C13	H34	1.090104
C13	H36	1.091488
C13	H35	1.089919
C14	H39	1.090963
C14	H37	1.090904
C14	H38	1.086946
C17	C18	1.513371
C17	C19	1.463971
C17	H40	1.094896
C18	C21	1.388650
C18	C20	1.387749
C20	H41	1.082796
C20	C22	1.389068
C21	H42	1.082659
C21	C23	1.386463
C22	C24	1.387484
C23	C24	1.386084
C23	H43	1.081588
C24	H44	1.082325
C25	C26	1.389263
C25	C27	1.386711
C26	H45	1.082968
C26	C28	1.387128
C27	C29	1.388420
C27	H46	1.082531
C28	H47	1.082092
C28	C30	1.388997
C29	H48	1.082043
C29	C30	1.387755
C30	H49	1.081722

Solvation input


CPCM Dielectric	-0.03642029Eh
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	-11427.12920108	Eh
Nuclear Repulsion	5625.80974392	Eh
Electronic Energy	-17052.93894500	Eh
One Electron Energy	-27081.50635982	Eh
Two Electron Energy	10028.56741483	Eh
Potential Energy	-22834.77869598	Eh
Kinetic Energy	11407.64949491	Eh
Virial Ratio	2.00170760
Dispersion correction	-0.031965391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-135.04642	135.42982	0.38340
y	106.29279	-104.58723	1.70556
z	23.49807	-22.32793	1.17014
μ [Debye]			5.34694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12920108	Eh
Final Single Point Energy	-11427.16116647
CPCM Dielectric	-0.03642029	Eh
Nuclear Repulsion	5625.80974392	Eh
Dispersion correction	-0.031965391	Eh

Report data

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