Tralomethrin_CONF64_gas

Title:	Tralomethrin_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403584
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_CONF64_gas
Br	3.628981	-0.850284	1.998901
Br	1.914344	-3.690178	0.978462
Br	1.310964	-2.268320	-1.760669
Br	4.271096	-2.663138	-0.829443
O	-1.885302	0.538618	-1.080114
O	-1.850856	-0.841971	0.679733
O	-4.820457	4.451683	0.876920
N	-3.913983	1.046154	-3.646871
C	0.725025	0.939535	1.282724
C	1.057138	-0.474288	0.923086
C	0.140938	0.315367	0.027632
C	2.420914	-0.893070	0.457482
C	1.720665	2.052127	1.050274
C	-0.133511	1.165969	2.502797
C	-1.280611	-0.082652	-0.052191
C	2.479746	-2.279645	-0.207063
C	-3.275702	0.282940	-1.230797
C	-4.113209	1.027386	-0.219129
C	-3.611401	0.712396	-2.590540
C	-4.049671	2.415337	-0.172115
C	-4.932248	0.325537	0.648997
C	-4.838969	3.101502	0.739661
C	-5.710327	1.022399	1.561825
C	-5.672974	2.403440	1.607413
C	-4.517890	5.267967	-0.177551
C	-5.064353	5.081851	-1.441287
C	-3.685040	6.346440	0.079685
C	-4.758632	5.982177	-2.449951
C	-3.398592	7.246221	-0.935408
C	-3.928337	7.066148	-2.204200
H	0.551880	-1.213122	1.537164
H	0.548459	0.704059	-0.898903
H	2.830944	-0.180371	-0.262784
H	2.399304	2.148215	1.897846
H	2.325217	1.911531	0.154274
H	1.193683	3.000296	0.934494
H	0.503380	1.253411	3.384068
H	-0.701237	2.093114	2.408451
H	-0.839511	0.358729	2.683910
H	-3.478393	-0.790494	-1.156614
H	-3.398229	2.953515	-0.850460
H	-4.956859	-0.755433	0.620837
H	-6.354669	0.483457	2.243049
H	-6.282926	2.952603	2.312400
H	-5.722242	4.245960	-1.641931
H	-3.275799	6.479301	1.072520
H	-5.180713	5.834118	-3.434888
H	-2.752342	8.089590	-0.731062
H	-3.698729	7.766468	-2.995579

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	1.958885
Br2	C16	1.927369
Br3	C16	1.944189
Br4	C16	1.934776
O5	C17	1.421720
O5	C15	1.344713
O6	C15	1.198940
O7	C22	1.357266
O7	C25	1.367397
N8	C19	1.148384
C9	C13	1.511024
C9	C14	1.508951
C9	C10	1.496173
C9	C11	1.518552
C10	C12	1.500683
C10	H31	1.085474
C10	C11	1.504930
C11	C15	1.478375
C11	H32	1.084261
C12	C16	1.538724
C12	H33	1.093091
C13	H34	1.090028
C13	H36	1.090935
C13	H35	1.089985
C14	H39	1.087600
C14	H37	1.090832
C14	H38	1.091243
C17	C19	1.464933
C17	H40	1.094919
C17	C18	1.509666
C18	C20	1.390200
C18	C21	1.384579
C20	C22	1.387497
C20	H41	1.083589
C21	H42	1.081617
C21	C23	1.387184
C22	C24	1.391348
C23	C24	1.382298
C23	H43	1.081527
C24	H44	1.081956
C25	C26	1.389349
C25	C27	1.386692
C26	C28	1.386166
C26	H45	1.082492
C27	C29	1.386388
C27	H46	1.082059
C28	C30	1.387363
C28	H47	1.081746
C29	C30	1.386683
C29	H48	1.081974
C30	H49	1.081410

Total SCF energy

	Value	Units
Total Energy	-11427.11434928	Eh
Nuclear Repulsion	5500.84440187	Eh
Electronic Energy	-16927.95875114	Eh
One Electron Energy	-26832.38933997	Eh
Two Electron Energy	9904.43058883	Eh
Potential Energy	-22834.85558121	Eh
Kinetic Energy	11407.74123193	Eh
Virial Ratio	2.00169824
Dispersion correction	-0.029453950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-137.29286	137.38188	0.08902
y	131.28598	-130.47928	0.80669
z	2.79025	-1.94167	0.84859
μ [Debye]			2.98462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11434928	Eh
Final Single Point Energy	-11427.14380323
Nuclear Repulsion	5500.84440187	Eh
Dispersion correction	-0.029453950	Eh

Report data

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