Tralomethrin_CONF98_gas

Title:	Tralomethrin_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406453
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_CONF98_gas
Br	4.124781	-1.351557	-0.598501
Br	2.932810	-0.677458	2.592616
Br	0.557092	-2.662417	2.062723
Br	3.505548	-3.674708	1.831928
O	-2.286092	-0.575280	-0.318011
O	-0.876714	1.046364	0.306369
O	-3.645797	4.846436	-1.521822
N	-5.435173	-1.291516	0.438688
C	0.962928	-0.454209	-1.778777
C	1.407784	-0.685402	-0.369787
C	-0.031258	-0.934804	-0.734643
C	2.320274	-1.814356	0.007703
C	1.292005	-1.451917	-2.865678
C	0.938861	0.969277	-2.278889
C	-1.062989	-0.032336	-0.183473
C	2.349079	-2.157493	1.505527
C	-3.379258	0.267052	0.029114
C	-3.673402	1.261263	-1.068410
C	-4.519081	-0.624124	0.253263
C	-3.557593	2.617458	-0.814600
C	-4.040747	0.811134	-2.331422
C	-3.817621	3.533411	-1.825992
C	-4.288410	1.732597	-3.333867
C	-4.179451	3.094097	-3.092692
C	-4.447994	5.791333	-2.099164
C	-5.829989	5.652928	-2.134591
C	-3.838647	6.931035	-2.600178
C	-6.598652	6.668373	-2.680808
C	-4.620940	7.943513	-3.134999
C	-6.000740	7.815454	-3.182746
H	1.572617	0.225959	0.196390
H	-0.352733	-1.962524	-0.857706
H	2.054621	-2.733194	-0.521012
H	2.285281	-1.265972	-3.274742
H	1.260069	-2.488266	-2.529074
H	0.572773	-1.360040	-3.680584
H	1.910649	1.216637	-2.708568
H	0.187302	1.093329	-3.060281
H	0.729976	1.692866	-1.495163
H	-3.177615	0.794170	0.966939
H	-3.254912	2.975692	0.161088
H	-4.140282	-0.248268	-2.530596
H	-4.572009	1.391292	-4.320331
H	-4.373537	3.803779	-3.886273
H	-6.302970	4.765663	-1.733312
H	-2.761254	7.022414	-2.560171
H	-7.675134	6.562782	-2.705346
H	-4.145043	8.834959	-3.521460
H	-6.607282	8.605855	-3.603329

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	1.959059
Br2	C16	1.926917
Br3	C16	1.943356
Br4	C16	1.935433
O5	C15	1.344942
O5	C17	1.423036
O6	C15	1.199265
O7	C25	1.367360
O7	C22	1.358704
N8	C19	1.148486
C9	C10	1.495527
C9	C14	1.508974
C9	C11	1.519735
C9	C13	1.511644
C10	H31	1.085498
C10	C12	1.499891
C10	C11	1.505378
C11	H32	1.083835
C11	C15	1.477398
C12	C16	1.536896
C12	H33	1.092874
C13	H35	1.090111
C13	H34	1.090186
C13	H36	1.090783
C14	H39	1.086941
C14	H37	1.090955
C14	H38	1.091239
C17	H40	1.094545
C17	C18	1.509813
C17	C19	1.464115
C18	C20	1.384592
C18	C21	1.390237
C20	H41	1.082550
C20	C22	1.389064
C21	H42	1.082548
C21	C23	1.383953
C22	C24	1.388685
C23	C24	1.386982
C23	H43	1.081679
C24	H44	1.082169
C25	C27	1.386088
C25	C26	1.389360
C26	C28	1.385758
C26	H45	1.082578
C27	C29	1.386769
C27	H46	1.082001
C28	C30	1.387528
C28	H47	1.081927
C29	C30	1.386552
C29	H48	1.081899
C30	H49	1.081442

Total SCF energy

	Value	Units
Total Energy	-11427.11415831	Eh
Nuclear Repulsion	5422.65295520	Eh
Electronic Energy	-16849.76711350	Eh
One Electron Energy	-26675.96147963	Eh
Two Electron Energy	9826.19436613	Eh
Potential Energy	-22834.86100956	Eh
Kinetic Energy	11407.74685125	Eh
Virial Ratio	2.00169773
Dispersion correction	-0.028950030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-137.59661	137.79544	0.19883
y	114.31505	-113.45107	0.86398
z	-93.98329	92.37636	-1.60693
μ [Debye]			4.66489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11415831	Eh
Final Single Point Energy	-11427.14310834
Nuclear Repulsion	5422.6529552	Eh
Dispersion correction	-0.028950030	Eh

Report data

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