Tralomethrin_CONF54_gas

Title:	Tralomethrin_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464631
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF54_gas
Br	3.472305	-1.674184	-1.396728
Br	3.160681	0.949329	0.838705
Br	1.370443	-0.880756	2.664563
Br	4.271192	-1.780695	1.938819
O	-2.557929	-1.101684	0.855273
O	-1.509716	0.633216	-0.093644
O	-5.542714	2.754610	-2.321444
N	-5.182380	-1.553546	2.808628
C	-0.004416	-1.805136	-1.478780
C	0.872551	-1.047634	-0.531493
C	-0.473695	-1.525288	-0.061526
C	2.135593	-1.627478	0.034382
C	0.268909	-3.256474	-1.797896
C	-0.589358	-1.047872	-2.646495
C	-1.527779	-0.526219	0.212821
C	2.704083	-0.877662	1.251263
C	-3.700424	-0.281416	1.073531
C	-4.462461	-0.031610	-0.205722
C	-4.520061	-1.006450	2.046611
C	-4.644508	1.271065	-0.640180
C	-4.944182	-1.101646	-0.948474
C	-5.304648	1.508694	-1.839580
C	-5.613695	-0.851927	-2.135008
C	-5.790072	0.445037	-2.588741
C	-4.704191	3.796715	-2.036997
C	-3.320759	3.672320	-2.075614
C	-5.295679	5.020889	-1.763628
C	-2.534894	4.787113	-1.827534
C	-4.496818	6.129567	-1.530923
C	-3.114862	6.017764	-1.556269
H	0.925061	0.017360	-0.734325
H	-0.506762	-2.397258	0.582124
H	1.990838	-2.666026	0.342839
H	0.663460	-3.819864	-0.952269
H	-0.656091	-3.747205	-2.103949
H	0.981054	-3.346207	-2.618192
H	-1.540811	-1.485322	-2.953710
H	-0.759324	0.003849	-2.428890
H	0.093575	-1.104146	-3.495190
H	-3.407628	0.673157	1.523190
H	-4.256507	2.093535	-0.053321
H	-4.806851	-2.118431	-0.603371
H	-5.999059	-1.676172	-2.719856
H	-6.305488	0.641835	-3.519444
H	-2.854960	2.718499	-2.287962
H	-6.374661	5.098751	-1.741206
H	-1.457926	4.687820	-1.851372
H	-4.961030	7.083978	-1.320908
H	-2.493926	6.882709	-1.367111

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	1.958841
Br2	C16	1.927844
Br3	C16	1.943199
Br4	C16	1.934950
O5	C17	1.423296
O5	C15	1.343545
O6	C15	1.199390
O7	C25	1.367484
O7	C22	1.356899
N8	C19	1.148325
C9	C13	1.510935
C9	C11	1.518929
C9	C10	1.496741
C9	C14	1.509690
C10	H31	1.085408
C10	C11	1.503795
C10	C12	1.500569
C11	H32	1.084302
C11	C15	1.478005
C12	H33	1.093015
C12	C16	1.538247
C13	H34	1.090029
C13	H36	1.089995
C13	H35	1.090922
C14	H39	1.090801
C14	H38	1.087363
C14	H37	1.091332
C17	C18	1.509832
C17	H40	1.095049
C17	C19	1.464365
C18	C20	1.385228
C18	C21	1.388781
C20	H41	1.082315
C20	C22	1.389537
C21	C23	1.385089
C21	H42	1.082501
C22	C24	1.388613
C23	C24	1.385315
C23	H43	1.081634
C24	H44	1.081939
C25	C27	1.386791
C25	C26	1.389550
C26	C28	1.386323
C26	H45	1.082513
C27	C29	1.386181
C27	H46	1.082020
C28	H47	1.081798
C28	C30	1.387245
C29	C30	1.386703
C29	H48	1.081896
C30	H49	1.081421

Total SCF energy

	Value	Units
Total Energy	-11427.11366820	Eh
Nuclear Repulsion	5562.77961951	Eh
Electronic Energy	-16989.89328771	Eh
One Electron Energy	-26955.91550158	Eh
Two Electron Energy	9966.02221387	Eh
Potential Energy	-22834.85672185	Eh
Kinetic Energy	11407.74305365	Eh
Virial Ratio	2.00169802
Dispersion correction	-0.030115908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-153.20244	153.55115	0.34871
y	37.49868	-37.47331	0.02537
z	-62.49112	61.23151	-1.25961
μ [Debye]			3.32272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1136682	Eh
Final Single Point Energy	-11427.14378411
Nuclear Repulsion	5562.77961951	Eh
Dispersion correction	-0.030115908	Eh

Report data

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