Tralomethrin_CONF44_gas

Title:	Tralomethrin_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403598
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_CONF44_gas
Br	3.776342	0.454386	0.766175
Br	2.782002	-2.854248	0.981135
Br	0.859252	-2.396487	-1.453602
Br	3.924633	-1.845803	-1.769875
O	-2.534203	-0.289552	-0.272745
O	-1.668023	-0.971072	1.683388
O	-5.236757	3.916261	-0.087102
N	-4.561597	-2.406259	-1.862423
C	0.410307	1.306713	1.000368
C	1.001624	-0.043257	0.751815
C	-0.337409	0.294665	0.148974
C	2.191073	-0.257746	-0.137703
C	0.907482	2.529420	0.264328
C	-0.040994	1.612274	2.407413
C	-1.543753	-0.399049	0.638719
C	2.436222	-1.722113	-0.540392
C	-3.804754	-0.805584	0.060481
C	-4.819817	0.301744	0.267567
C	-4.216698	-1.691360	-1.032413
C	-4.505507	1.623224	-0.003907
C	-6.084523	-0.040793	0.729509
C	-5.467034	2.607212	0.203650
C	-7.035604	0.947367	0.915431
C	-6.732359	2.275378	0.661768
C	-4.011242	4.471120	0.144297
C	-3.498053	5.313069	-0.831387
C	-3.321225	4.264830	1.333012
C	-2.290570	5.958108	-0.612846
C	-2.113688	4.914607	1.536586
C	-1.590864	5.759849	0.567813
H	0.957526	-0.708751	1.608511
H	-0.358350	0.527040	-0.909739
H	2.094437	0.312263	-1.065311
H	1.754478	2.975852	0.785608
H	1.221479	2.321981	-0.758634
H	0.113372	3.276153	0.212069
H	0.786364	2.056060	2.962984
H	-0.861970	2.331175	2.398205
H	-0.369070	0.730564	2.951725
H	-3.741714	-1.410796	0.971450
H	-3.529581	1.893859	-0.383231
H	-6.330808	-1.075160	0.935681
H	-8.022113	0.683986	1.271914
H	-7.468553	3.053742	0.811245
H	-4.050981	5.464890	-1.748973
H	-3.728331	3.616762	2.098882
H	-1.895813	6.617987	-1.373941
H	-1.582978	4.767728	2.468323
H	-0.650803	6.267074	0.737345

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	1.958879
Br2	C16	1.927781
Br3	C16	1.943082
Br4	C16	1.934501
O5	C17	1.411251
O5	C15	1.350462
O6	C15	1.197492
O7	C25	1.365028
O7	C22	1.360578
N8	C19	1.148457
C9	C14	1.508912
C9	C13	1.511274
C9	C11	1.519274
C9	C10	1.494608
C10	C11	1.506857
C10	H31	1.085705
C10	C12	1.500679
C11	C15	1.475247
C11	H32	1.084117
C12	C16	1.538385
C12	H33	1.093026
C13	H34	1.090154
C13	H36	1.091307
C13	H35	1.089989
C14	H39	1.086886
C14	H37	1.090929
C14	H38	1.091286
C17	C18	1.516381
C17	C19	1.465849
C17	H40	1.095500
C18	C21	1.389318
C18	C20	1.385207
C20	H41	1.081463
C20	C22	1.391347
C21	H42	1.083087
C21	C23	1.384046
C22	C24	1.386013
C23	C24	1.385610
C23	H43	1.081503
C24	H44	1.081747
C25	C27	1.389864
C25	C26	1.387155
C26	C28	1.386308
C26	H45	1.082009
C27	H46	1.082721
C27	C29	1.386289
C28	H47	1.081914
C28	C30	1.386669
C29	H48	1.082294
C29	C30	1.387912
C30	H49	1.081542

Total SCF energy

	Value	Units
Total Energy	-11427.11326993	Eh
Nuclear Repulsion	5612.55930206	Eh
Electronic Energy	-17039.67257199	Eh
One Electron Energy	-27055.26807287	Eh
Two Electron Energy	10015.59550088	Eh
Potential Energy	-22834.84910648	Eh
Kinetic Energy	11407.73583655	Eh
Virial Ratio	2.00169862
Dispersion correction	-0.031607612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-138.90177	138.94017	0.03840
y	102.50186	-100.67540	1.82646
z	26.62290	-25.85745	0.76545
μ [Debye]			5.03465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11326993	Eh
Final Single Point Energy	-11427.14487754
Nuclear Repulsion	5612.55930206	Eh
Dispersion correction	-0.031607612	Eh

Report data

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