Tralomethrin_CONF60_gas

Title:	Tralomethrin_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406480
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_CONF60_gas
Br	3.392148	-1.973757	-1.406409
Br	3.236585	1.035334	0.293622
Br	1.492302	-0.357385	2.504005
Br	4.340528	-1.464979	1.847260
O	-2.580607	-1.008519	0.877322
O	-1.497515	0.639286	-0.181264
O	-5.497521	2.830652	-2.448705
N	-5.308919	-1.307743	2.732571
C	-0.075596	-1.989644	-1.355571
C	0.840207	-1.117835	-0.554608
C	-0.484667	-1.520448	0.029435
C	2.122040	-1.619927	0.042456
C	0.181138	-3.471325	-1.496494
C	-0.702719	-1.379594	-2.585096
C	-1.532180	-0.492609	0.211608
C	2.762110	-0.667201	1.065383
C	-3.711686	-0.157500	1.014520
C	-4.415525	0.068076	-0.302625
C	-4.593739	-0.821561	1.976757
C	-4.629403	1.366686	-0.733984
C	-4.814394	-1.012720	-1.077020
C	-5.235878	1.591401	-1.963203
C	-5.428003	-0.776424	-2.296865
C	-5.634398	0.516589	-2.748034
C	-4.772166	3.915975	-2.038577
C	-3.383047	3.906024	-2.005475
C	-5.479197	5.062077	-1.709050
C	-2.707659	5.057065	-1.630699
C	-4.789760	6.209895	-1.348610
C	-3.404031	6.211512	-1.302685
H	0.884656	-0.091364	-0.904477
H	-0.487805	-2.298732	0.784891
H	1.974039	-2.576819	0.549793
H	0.851771	-3.671506	-2.331843
H	0.618715	-3.921495	-0.605347
H	-0.757888	-3.991738	-1.690192
H	-0.046917	-1.534580	-3.442920
H	-1.661611	-1.851042	-2.807256
H	-0.871735	-0.309364	-2.488759
H	-3.415564	0.806410	1.442255
H	-4.304942	2.196705	-0.119976
H	-4.653956	-2.026924	-0.734535
H	-5.745573	-1.609072	-2.909979
H	-6.105366	0.702019	-3.704282
H	-2.829880	3.010815	-2.260026
H	-6.560588	5.050510	-1.742689
H	-1.626374	5.047796	-1.599250
H	-5.342948	7.104327	-1.094696
H	-2.869349	7.106052	-1.013719

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	1.958974
Br2	C16	1.928566
Br3	C16	1.943716
Br4	C16	1.933697
O5	C15	1.344819
O5	C17	1.422110
O6	C15	1.198639
O7	C22	1.356434
O7	C25	1.368309
N8	C19	1.148525
C9	C11	1.518462
C9	C13	1.510348
C9	C14	1.509031
C9	C10	1.496759
C10	H31	1.085369
C10	C12	1.500559
C10	C11	1.502829
C11	H32	1.084643
C11	C15	1.478825
C12	H33	1.093132
C12	C16	1.537451
C13	H34	1.089784
C13	H36	1.090925
C13	H35	1.090078
C14	H39	1.087768
C14	H38	1.091372
C14	H37	1.090852
C17	C18	1.510346
C17	H40	1.095339
C17	C19	1.464546
C18	C20	1.384992
C18	C21	1.388130
C20	C22	1.388988
C20	H41	1.082226
C21	C23	1.385775
C21	H42	1.082426
C22	C24	1.389244
C23	C24	1.384931
C23	H43	1.081694
C24	H44	1.081945
C25	C27	1.386373
C25	C26	1.389549
C26	C28	1.386182
C26	H45	1.082677
C27	C29	1.386624
C27	H46	1.081976
C28	H47	1.081782
C28	C30	1.387543
C29	H48	1.081896
C29	C30	1.386491
C30	H49	1.081475

Total SCF energy

	Value	Units
Total Energy	-11427.11305012	Eh
Nuclear Repulsion	5557.92485441	Eh
Electronic Energy	-16985.03790453	Eh
One Electron Energy	-26946.25342297	Eh
Two Electron Energy	9961.21551844	Eh
Potential Energy	-22834.85772131	Eh
Kinetic Energy	11407.74467119	Eh
Virial Ratio	2.00169783
Dispersion correction	-0.030149835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-156.01310	156.38238	0.36928
y	33.36085	-33.34853	0.01232
z	-55.33091	54.21534	-1.11556
μ [Debye]			2.98702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11305012	Eh
Final Single Point Energy	-11427.14319996
Nuclear Repulsion	5557.92485441	Eh
Dispersion correction	-0.030149835	Eh

Report data

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