Tralomethrin_CONF1_gas

Title:	Tralomethrin_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414588
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_CONF1_gas
Br	3.664473	-1.089925	-0.804831
Br	0.941947	1.077365	-1.147874
Br	0.130747	0.401244	1.807855
Br	2.968131	1.569787	1.204590
O	-1.628043	-2.459133	-0.545630
O	-1.988160	-3.379521	1.459243
O	-3.208723	2.245647	0.823063
N	-3.342623	-2.013366	-3.330413
C	1.288787	-3.523363	0.041113
C	1.120300	-2.042292	-0.091067
C	0.232984	-2.802960	0.857253
C	2.128062	-1.051383	0.410169
C	2.439837	-4.100518	0.831081
C	0.906589	-4.371060	-1.148158
C	-1.228738	-2.926790	0.652214
C	1.594706	0.386400	0.527801
C	-3.028443	-2.408930	-0.766410
C	-3.689187	-1.294570	0.010724
C	-3.186967	-2.190612	-2.206436
C	-3.113904	-0.029837	0.004709
C	-4.856186	-1.542121	0.712558
C	-3.725979	0.996714	0.709746
C	-5.462990	-0.505912	1.406732
C	-4.906806	0.759524	1.406818
C	-2.413279	2.805729	-0.135056
C	-2.631118	2.635064	-1.495850
C	-1.398440	3.638088	0.317252
C	-1.811278	3.295073	-2.400130
C	-0.601203	4.305376	-0.596947
C	-0.798067	4.133378	-1.959284
H	0.651105	-1.741955	-1.020992
H	0.465993	-2.742862	1.914477
H	2.514160	-1.331486	1.393495
H	2.703331	-3.506765	1.706637
H	2.182221	-5.098442	1.188465
H	3.331337	-4.186994	0.209591
H	0.594587	-5.367157	-0.830189
H	0.103329	-3.937158	-1.739687
H	1.769397	-4.486237	-1.805418
H	-3.497904	-3.364925	-0.511475
H	-2.192566	0.147788	-0.535595
H	-5.284950	-2.535453	0.727884
H	-6.375057	-0.687725	1.958705
H	-5.371738	1.570285	1.951802
H	-3.432337	2.003260	-1.856735
H	-1.244216	3.759637	1.381127
H	-1.981142	3.158478	-3.459963
H	0.188730	4.952114	-0.239317
H	-0.168255	4.649337	-2.671245

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	1.959150
Br2	C16	1.926503
Br3	C16	1.944720
Br4	C16	1.935134
O5	C15	1.346469
O5	C17	1.418585
O6	C15	1.197073
O7	C22	1.356550
O7	C25	1.365436
N8	C19	1.148464
C9	C10	1.496473
C9	C14	1.509646
C9	C11	1.516504
C9	C13	1.510653
C10	H31	1.084023
C10	C11	1.505077
C10	C12	1.499574
C11	C15	1.481218
C11	H32	1.084264
C12	H33	1.092913
C12	C16	1.538027
C13	H36	1.090184
C13	H35	1.090844
C13	H34	1.090216
C14	H38	1.087844
C14	H37	1.091173
C14	H39	1.090731
C17	C18	1.510734
C17	C19	1.465083
C17	H40	1.095131
C18	C21	1.384102
C18	C20	1.389437
C20	H41	1.082748
C20	C22	1.387631
C21	H42	1.082027
C21	C23	1.387018
C22	C24	1.391589
C23	H43	1.081479
C23	C24	1.382269
C24	H44	1.081898
C25	C27	1.388273
C25	C26	1.388647
C26	H45	1.082297
C26	C28	1.387614
C27	H46	1.081845
C27	C29	1.384420
C28	H47	1.082016
C28	C30	1.386974
C29	H48	1.081741
C29	C30	1.387192
C30	H49	1.081557

Total SCF energy

	Value	Units
Total Energy	-11427.11154114	Eh
Nuclear Repulsion	6109.43215673	Eh
Electronic Energy	-17536.54369788	Eh
One Electron Energy	-28049.77705110	Eh
Two Electron Energy	10513.23335323	Eh
Potential Energy	-22834.84316538	Eh
Kinetic Energy	11407.73162423	Eh
Virial Ratio	2.00169884
Dispersion correction	-0.037117433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.43230	84.83351	0.40121
y	-36.36273	36.03243	-0.33031
z	-11.10424	11.92728	0.82304
μ [Debye]			2.47413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11154114	Eh
Final Single Point Energy	-11427.14865858
Nuclear Repulsion	6109.43215673	Eh
Dispersion correction	-0.037117433	Eh

Report data

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