Tralomethrin_CONF93_gas

Title:	Tralomethrin_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403563
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_CONF93_gas
Br	3.943811	-1.660088	-0.953426
Br	3.173796	-0.324148	2.144932
Br	0.708827	-2.265268	2.321950
Br	3.587530	-3.434439	1.953742
O	-2.374733	-0.815371	-0.042807
O	-0.988987	0.937296	0.078674
O	-4.758849	4.432238	-0.917562
N	-5.263916	-1.666739	1.289729
C	0.687085	-0.876054	-1.916977
C	1.274094	-0.869454	-0.541757
C	-0.190100	-1.177549	-0.715831
C	2.221924	-1.928061	-0.059424
C	0.922338	-2.038988	-2.852757
C	0.585897	0.446120	-2.637240
C	-1.181417	-0.214496	-0.192177
C	2.426980	-1.965723	1.464255
C	-3.432291	-0.003547	0.448571
C	-3.988941	0.921485	-0.606526
C	-4.453858	-0.944904	0.913574
C	-4.106455	2.271033	-0.329683
C	-4.376647	0.419084	-1.843650
C	-4.632474	3.132091	-1.285994
C	-4.884014	1.287809	-2.793251
C	-5.019268	2.643255	-2.526815
C	-4.851531	5.400284	-1.882000
C	-3.774790	5.668128	-2.716166
C	-6.020930	6.137383	-1.971851
C	-3.877100	6.689451	-3.646974
C	-6.109126	7.161410	-2.904269
C	-5.041979	7.438272	-3.744760
H	1.481061	0.124043	-0.156331
H	-0.494032	-2.214913	-0.631519
H	1.883992	-2.924256	-0.355912
H	0.106663	-2.102657	-3.574341
H	1.850732	-1.907958	-3.408561
H	0.973924	-3.001577	-2.343796
H	-0.240510	0.435291	-3.349862
H	0.437510	1.286695	-1.964129
H	1.505598	0.624404	-3.196045
H	-3.096524	0.582495	1.310718
H	-3.786363	2.672008	0.623826
H	-4.290569	-0.637364	-2.062229
H	-5.192892	0.908302	-3.758024
H	-5.428635	3.303560	-3.279634
H	-2.864655	5.088182	-2.629805
H	-6.847353	5.914199	-1.309978
H	-3.038229	6.905371	-4.295139
H	-7.019364	7.741971	-2.973500
H	-5.114458	8.237244	-4.470121

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	1.958557
Br2	C16	1.927647
Br3	C16	1.943558
Br4	C16	1.934839
O5	C15	1.344383
O5	C17	1.420894
O6	C15	1.198755
O7	C22	1.357238
O7	C25	1.369614
N8	C19	1.148361
C9	C10	1.495277
C9	C14	1.509027
C9	C13	1.511107
C9	C11	1.517598
C10	H31	1.085553
C10	C12	1.500558
C10	C11	1.506349
C11	H32	1.084254
C11	C15	1.477970
C12	C16	1.537876
C12	H33	1.092935
C13	H36	1.090083
C13	H34	1.090900
C13	H35	1.089955
C14	H38	1.087043
C14	H39	1.090825
C14	H37	1.091282
C17	H40	1.095209
C17	C19	1.464916
C17	C18	1.509561
C18	C20	1.382654
C18	C21	1.390395
C20	C22	1.390197
C20	H41	1.082783
C21	H42	1.082252
C21	C23	1.383418
C22	C24	1.388599
C23	C24	1.387990
C23	H43	1.081766
C24	H44	1.081814
C25	C26	1.388144
C25	C27	1.385237
C26	C28	1.385630
C26	H45	1.082655
C27	C29	1.387737
C27	H46	1.082064
C28	H47	1.081871
C28	C30	1.388250
C29	H48	1.081840
C29	C30	1.386319
C30	H49	1.081554

Total SCF energy

	Value	Units
Total Energy	-11427.11393033	Eh
Nuclear Repulsion	5435.25773911	Eh
Electronic Energy	-16862.37166944	Eh
One Electron Energy	-26701.13262634	Eh
Two Electron Energy	9838.76095690	Eh
Potential Energy	-22834.86056941	Eh
Kinetic Energy	11407.74663908	Eh
Virial Ratio	2.00169773
Dispersion correction	-0.028857309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-143.62466	143.87437	0.24971
y	98.85283	-98.00064	0.85218
z	-89.71283	87.91094	-1.80190
μ [Debye]			5.10605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11393033	Eh
Final Single Point Energy	-11427.14278764
Nuclear Repulsion	5435.25773911	Eh
Dispersion correction	-0.028857309	Eh

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