Tralomethrin_CONF70_gas

Title:	Tralomethrin_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406470
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_CONF70_gas
Br	3.354607	-2.173437	2.207044
Br	2.015694	-3.810334	-0.539934
Br	1.630341	-1.024735	-1.944365
Br	4.480927	-1.916531	-1.019374
O	-1.677225	0.802452	-0.467780
O	-1.933784	-1.241818	0.409387
O	-5.361113	4.152512	1.542532
N	-2.934306	2.265543	-3.153938
C	0.418976	-0.277634	2.272491
C	0.913558	-1.196957	1.202548
C	0.071973	-0.005882	0.819631
C	2.354090	-1.267930	0.788085
C	1.345113	0.729469	2.913935
C	-0.616775	-0.814065	3.231190
C	-1.273264	-0.250894	0.260866
C	2.603168	-1.974706	-0.555263
C	-2.975850	0.717483	-1.049257
C	-4.049797	1.139970	-0.076954
C	-2.938283	1.588861	-2.226059
C	-4.194547	2.483256	0.249452
C	-4.859980	0.179622	0.511095
C	-5.174500	2.864638	1.154918
C	-5.825511	0.572329	1.426215
C	-5.991969	1.907762	1.745683
C	-5.130250	5.182023	0.671387
C	-5.585386	5.154107	-0.640695
C	-4.469994	6.295723	1.166843
C	-5.362046	6.251209	-1.457632
C	-4.265098	7.391255	0.341916
C	-4.703834	7.372266	-0.973124
H	0.390320	-2.147148	1.163315
H	0.584926	0.845552	0.387410
H	2.790460	-0.269271	0.706504
H	1.889173	0.279515	3.744480
H	2.078857	1.147230	2.224418
H	0.764939	1.565023	3.307842
H	-0.115704	-1.281864	4.079823
H	-1.240695	-0.006195	3.616802
H	-1.269624	-1.556688	2.780144
H	-3.172381	-0.302189	-1.394500
H	-3.556656	3.229152	-0.210009
H	-4.731806	-0.865633	0.265767
H	-6.462492	-0.169717	1.888320
H	-6.751710	2.220506	2.449723
H	-6.108170	4.287861	-1.025381
H	-4.128606	6.301002	2.193585
H	-5.710921	6.227045	-2.481306
H	-3.752703	8.261127	0.730939
H	-4.536278	8.224945	-1.616784

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	1.958168
Br2	C16	1.927405
Br3	C16	1.943821
Br4	C16	1.935139
O5	C15	1.342999
O5	C17	1.425399
O6	C15	1.200115
O7	C25	1.368241
O7	C22	1.357825
N8	C19	1.148422
C9	C11	1.518243
C9	C13	1.511104
C9	C10	1.494839
C9	C14	1.509848
C10	H31	1.085440
C10	C12	1.500650
C10	C11	1.507830
C11	C15	1.477130
C11	H32	1.083917
C12	C16	1.538231
C12	H33	1.092883
C13	H35	1.090109
C13	H34	1.090076
C13	H36	1.090832
C14	H37	1.090911
C14	H39	1.086804
C14	H38	1.091158
C17	C19	1.464778
C17	H40	1.094325
C17	C18	1.509050
C18	C21	1.387251
C18	C20	1.389932
C20	H41	1.083684
C20	C22	1.387670
C21	C23	1.387052
C21	H42	1.081283
C22	C24	1.390277
C23	C24	1.383166
C23	H43	1.081628
C24	H44	1.081983
C25	C26	1.389060
C25	C27	1.386269
C26	C28	1.385965
C26	H45	1.082436
C27	C29	1.386606
C27	H46	1.082023
C28	C30	1.387357
C28	H47	1.081761
C29	H48	1.081926
C29	C30	1.386427
C30	H49	1.081404

Total SCF energy

	Value	Units
Total Energy	-11427.11498656	Eh
Nuclear Repulsion	5476.41271620	Eh
Electronic Energy	-16903.52770275	Eh
One Electron Energy	-26783.61475531	Eh
Two Electron Energy	9880.08705256	Eh
Potential Energy	-22834.85532706	Eh
Kinetic Energy	11407.74034050	Eh
Virial Ratio	2.00169838
Dispersion correction	-0.029138449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-147.93976	147.66078	-0.27898
y	115.05887	-114.71435	0.34452
z	34.61550	-33.38503	1.23048
μ [Debye]			3.32441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11498656	Eh
Final Single Point Energy	-11427.144125
Nuclear Repulsion	5476.4127162	Eh
Dispersion correction	-0.029138449	Eh

Report data

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