Tralomethrin_CONF122_water

Title:	Tralomethrin_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406359
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_CONF122_water
Br	4.111633	-2.175322	-0.534994
Br	2.145431	-2.809132	2.232229
Br	-0.420177	-2.365596	0.492835
Br	1.649765	-4.569906	-0.323753
O	-1.192050	1.380009	-0.083047
O	0.344903	1.552339	1.526663
O	-5.267412	5.166979	-1.247468
N	-2.745553	0.280321	2.702851
C	2.343816	0.855130	-0.845702
C	2.035517	-0.338031	-0.002801
C	0.898406	0.493638	-0.552544
C	2.196239	-1.754919	-0.465067
C	2.759912	0.695954	-2.288480
C	2.998286	2.034334	-0.171032
C	0.042958	1.199685	0.413786
C	1.477550	-2.789921	0.419060
C	-2.159934	1.963096	0.784210
C	-3.385411	2.265045	-0.036141
C	-2.472773	1.017545	1.862975
C	-3.737075	3.590497	-0.241005
C	-4.131194	1.234635	-0.597817
C	-4.840394	3.886312	-1.033035
C	-5.237459	1.545927	-1.371117
C	-5.592051	2.867666	-1.599997
C	-4.360591	6.197360	-1.329918
C	-3.173938	6.082109	-2.043444
C	-4.709712	7.392601	-0.719096
C	-2.327625	7.178191	-2.127048
C	-3.860078	8.484890	-0.824357
C	-2.663683	8.381323	-1.520253
H	2.238374	-0.184233	1.052284
H	0.366625	0.088285	-1.405584
H	1.825483	-1.879824	-1.486025
H	2.503617	1.597612	-2.846510
H	3.838783	0.557224	-2.363642
H	2.274474	-0.141919	-2.788160
H	2.760690	2.112136	0.887303
H	4.082159	1.944865	-0.256955
H	2.703772	2.965824	-0.656541
H	-1.777569	2.878700	1.243056
H	-3.152058	4.378186	0.217544
H	-3.858667	0.199460	-0.432555
H	-5.827738	0.753653	-1.811060
H	-6.452566	3.107903	-2.211017
H	-2.905961	5.154079	-2.532456
H	-5.640490	7.468155	-0.171465
H	-1.401252	7.088434	-2.678992
H	-4.134940	9.418033	-0.350558
H	-1.999657	9.232074	-1.593340

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	1.962234
Br2	C16	1.932360
Br3	C16	1.945986
Br4	C16	1.936434
O5	C15	1.343356
O5	C17	1.424403
O6	C15	1.205832
O7	C25	1.375066
O7	C22	1.366907
N8	C19	1.150348
C9	C13	1.509994
C9	C14	1.507990
C9	C11	1.518495
C9	C10	1.493038
C10	H31	1.085361
C10	C12	1.499031
C10	C11	1.512254
C11	H32	1.083872
C11	C15	1.471084
C12	H33	1.093351
C12	C16	1.539293
C13	H35	1.090348
C13	H34	1.090904
C13	H36	1.089661
C14	H38	1.090948
C14	H37	1.087464
C14	H39	1.090931
C17	H40	1.093194
C17	C19	1.468220
C17	C18	1.505305
C18	C20	1.386528
C18	C21	1.390474
C20	H41	1.083036
C20	C22	1.390011
C21	H42	1.083130
C21	C23	1.385178
C22	C24	1.387110
C23	C24	1.387485
C23	H43	1.081516
C24	H44	1.082379
C25	C27	1.386935
C25	C26	1.389441
C26	H45	1.082675
C26	C28	1.387311
C27	C29	1.387823
C27	H46	1.082569
C28	C30	1.388763
C28	H47	1.082065
C29	H48	1.082031
C29	C30	1.387933
C30	H49	1.081688

Solvation input


CPCM Dielectric	-0.03901059Eh
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	-11427.13049226	Eh
Nuclear Repulsion	5496.57689812	Eh
Electronic Energy	-16923.70739038	Eh
One Electron Energy	-26824.32465458	Eh
Two Electron Energy	9900.61726420	Eh
Potential Energy	-22834.78304555	Eh
Kinetic Energy	11407.65255329	Eh
Virial Ratio	2.00170744
Dispersion correction	-0.028898902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.50732	83.85564	0.34831
y	163.70399	-161.75072	1.95327
z	-36.30147	33.38165	-2.91981
μ [Debye]			8.97291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.13049226	Eh
Final Single Point Energy	-11427.15939116
CPCM Dielectric	-0.03901059	Eh
Nuclear Repulsion	5496.57689812	Eh
Dispersion correction	-0.028898902	Eh

Report data

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