Tralomethrin_CONF109_water

Title:	Tralomethrin_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414433
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_water
Br	2.835675	-3.841426	1.785191
Br	3.175286	-2.892864	-1.530168
Br	2.829018	0.104574	-0.662547
Br	5.127392	-1.616254	0.574452
O	-1.417356	0.745299	0.087723
O	-1.128939	-1.094945	-1.142612
O	-6.374804	3.629669	0.230852
N	-1.067157	1.838665	-3.094623
C	-0.197421	-2.091151	1.779688
C	0.891427	-2.080213	0.753868
C	0.042224	-0.850497	0.935018
C	2.346548	-2.061221	1.116959
C	0.120373	-1.939636	3.247464
C	-1.389723	-2.976388	1.519813
C	-0.871957	-0.458561	-0.151704
C	3.290513	-1.676291	-0.034011
C	-2.332872	1.240138	-0.881925
C	-2.995038	2.474536	-0.326616
C	-1.611962	1.560856	-2.120140
C	-4.379136	2.535467	-0.305660
C	-2.232685	3.540676	0.139120
C	-5.010191	3.667507	0.196108
C	-2.876489	4.658513	0.642864
C	-4.262770	4.731946	0.680712
C	-7.109469	4.790263	0.160498
C	-8.154285	4.935203	1.060676
C	-6.869301	5.749794	-0.815080
C	-8.972194	6.054120	0.979582
C	-7.687351	6.868642	-0.876326
C	-8.739882	7.026280	0.016700
H	0.660800	-2.665209	-0.130815
H	0.464361	-0.018436	1.487397
H	2.538250	-1.367328	1.939487
H	0.961930	-1.274346	3.438314
H	-0.742748	-1.525191	3.770079
H	0.343813	-2.908159	3.695465
H	-1.591958	-3.125522	0.460943
H	-1.216047	-3.959075	1.960713
H	-2.285182	-2.559360	1.982956
H	-3.089682	0.489442	-1.125798
H	-4.972060	1.706786	-0.673547
H	-1.151009	3.504323	0.111605
H	-2.295176	5.489973	1.017956
H	-4.742318	5.612086	1.088539
H	-8.331021	4.175698	1.811595
H	-6.059632	5.629148	-1.523798
H	-9.790904	6.165248	1.678313
H	-7.501792	7.617793	-1.634683
H	-9.376014	7.899254	-0.041024

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	1.963392
Br2	C16	1.931790
Br3	C16	1.944098
Br4	C16	1.935964
O5	C15	1.343155
O5	C17	1.422411
O6	C15	1.205373
O7	C25	1.375377
O7	C22	1.365580
N8	C19	1.150481
C9	C14	1.507569
C9	C13	1.509409
C9	C10	1.496000
C9	C11	1.519908
C10	C12	1.499858
C10	H31	1.085391
C10	C11	1.505378
C11	H32	1.084273
C11	C15	1.473196
C12	C16	1.537522
C12	H33	1.093064
C13	H36	1.090260
C13	H35	1.090811
C13	H34	1.089611
C14	H38	1.090977
C14	H37	1.088276
C14	H39	1.090991
C17	C19	1.468246
C17	C18	1.506841
C17	H40	1.093517
C18	C21	1.390952
C18	C20	1.385597
C20	C22	1.389790
C20	H41	1.083334
C21	C23	1.384847
C21	H42	1.082636
C22	C24	1.387988
C23	C24	1.388740
C23	H43	1.081640
C24	H44	1.082098
C25	C26	1.386711
C25	C27	1.389292
C26	C28	1.388354
C26	H45	1.082572
C27	H46	1.082774
C27	C29	1.387364
C28	C30	1.387878
C28	H47	1.082063
C29	C30	1.389304
C29	H48	1.082019
C30	H49	1.081702

Solvation input


CPCM Dielectric	-0.03910148Eh
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	-11427.13090612	Eh
Nuclear Repulsion	5353.31185796	Eh
Electronic Energy	-16780.44276408	Eh
One Electron Energy	-26538.01369608	Eh
Two Electron Energy	9757.57093200	Eh
Potential Energy	-22834.77912517	Eh
Kinetic Energy	11407.64821905	Eh
Virial Ratio	2.00170786
Dispersion correction	-0.028006898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-182.35079	180.60464	-1.74615
y	103.64838	-102.42115	1.22723
z	18.53860	-15.55098	2.98761
μ [Debye]			9.33258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.13090612	Eh
Final Single Point Energy	-11427.15891302
CPCM Dielectric	-0.03910148	Eh
Nuclear Repulsion	5353.31185796	Eh
Dispersion correction	-0.028006898	Eh

Report data

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