Tralomethrin_CONF41_gas

Title:	Tralomethrin_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403601
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_CONF41_gas
Br	3.680514	-0.694081	-1.341611
Br	2.931259	0.403995	1.867023
Br	0.928225	-2.001134	2.161113
Br	3.934286	-2.555774	1.517632
O	-2.526412	-0.966333	0.299021
O	-1.492867	1.009182	0.091762
O	-5.494381	3.228754	-1.956322
N	-4.721505	-2.085914	2.491505
C	0.251553	-0.549574	-1.993624
C	0.964560	-0.431492	-0.686412
C	-0.439987	-0.980935	-0.712208
C	2.126227	-1.306299	-0.318182
C	0.587841	-1.667527	-2.953308
C	-0.134133	0.727953	-2.699665
C	-1.507935	-0.179305	-0.079002
C	2.470033	-1.337660	1.180605
C	-3.654754	-0.319994	0.889027
C	-4.616500	0.153372	-0.172762
C	-4.251329	-1.316878	1.780001
C	-4.605998	1.492824	-0.537150
C	-5.455647	-0.746191	-0.818552
C	-5.430535	1.928997	-1.567441
C	-6.287614	-0.294464	-1.829396
C	-6.273411	1.035958	-2.214610
C	-4.379395	4.019873	-1.942270
C	-3.133277	3.559915	-2.349866
C	-4.551503	5.341461	-1.557730
C	-2.058421	4.434782	-2.359092
C	-3.469852	6.207764	-1.584478
C	-2.218435	5.759056	-1.979075
H	1.038656	0.585589	-0.314265
H	-0.559672	-2.052386	-0.601689
H	1.956180	-2.341584	-0.623946
H	-0.264805	-1.864884	-3.604421
H	1.433879	-1.394746	-3.584225
H	0.832980	-2.606764	-2.457450
H	-0.340501	1.545635	-2.013339
H	0.681684	1.037375	-3.354437
H	-1.018214	0.573455	-3.321384
H	-3.330959	0.525100	1.504165
H	-3.948742	2.186912	-0.029538
H	-5.472020	-1.789135	-0.529116
H	-6.950349	-0.986840	-2.330679
H	-6.915903	1.391322	-3.009355
H	-2.995706	2.530669	-2.654905
H	-5.529995	5.683631	-1.247451
H	-1.087435	4.073817	-2.671977
H	-3.608047	7.238915	-1.287665
H	-1.374601	6.435251	-1.990999

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	1.959088
Br2	C16	1.928020
Br3	C16	1.943905
Br4	C16	1.934277
O5	C17	1.427941
O5	C15	1.341495
O6	C15	1.200787
O7	C25	1.367209
O7	C22	1.358187
N8	C19	1.148355
C9	C14	1.509743
C9	C10	1.493695
C9	C13	1.511258
C9	C11	1.518660
C10	H31	1.085559
C10	C11	1.508412
C10	C12	1.500117
C11	H32	1.083765
C11	C15	1.477861
C12	H33	1.092805
C12	C16	1.538034
C13	H36	1.090016
C13	H34	1.090827
C13	H35	1.090067
C14	H37	1.087306
C14	H38	1.090883
C14	H39	1.091789
C17	C18	1.508783
C17	H40	1.094268
C17	C19	1.464074
C18	C20	1.388172
C18	C21	1.389398
C20	C22	1.389823
C20	H41	1.082319
C21	H42	1.082485
C21	C23	1.384930
C22	C24	1.388087
C23	C24	1.385141
C23	H43	1.081613
C24	H44	1.081989
C25	C26	1.389426
C25	C27	1.387115
C26	C28	1.385927
C26	H45	1.082276
C27	C29	1.386061
C27	H46	1.082035
C28	H47	1.082131
C28	C30	1.386982
C29	H48	1.081882
C29	C30	1.386755
C30	H49	1.081405

Total SCF energy

	Value	Units
Total Energy	-11427.11440878	Eh
Nuclear Repulsion	5598.75557186	Eh
Electronic Energy	-17025.86998064	Eh
One Electron Energy	-27027.82502081	Eh
Two Electron Energy	10001.95504017	Eh
Potential Energy	-22834.84819873	Eh
Kinetic Energy	11407.73378994	Eh
Virial Ratio	2.00169890
Dispersion correction	-0.030916871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-142.21260	142.43294	0.22034
y	63.46954	-63.04827	0.42127
z	-70.56460	69.00208	-1.56252
μ [Debye]			4.15138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11440878	Eh
Final Single Point Energy	-11427.14532565
Nuclear Repulsion	5598.75557186	Eh
Dispersion correction	-0.030916871	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License