Tralomethrin_CONF37_gas

Title:	Tralomethrin_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403605
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_CONF37_gas
Br	3.673369	0.119980	1.227005
Br	2.339950	-3.085691	1.103292
Br	0.865376	-2.309042	-1.560678
Br	3.979336	-2.074735	-1.382415
O	-2.429739	-0.190907	-0.715559
O	-1.959921	-0.767635	1.396289
O	-5.279011	3.931482	0.098443
N	-4.594379	-1.326582	-2.945424
C	0.393838	1.284878	1.032318
C	0.901972	-0.101746	0.808349
C	-0.322863	0.365180	0.060828
C	2.176762	-0.392423	0.071967
C	1.073330	2.478060	0.401594
C	-0.187821	1.591383	2.389927
C	-1.625324	-0.260021	0.363609
C	2.340456	-1.853354	-0.379054
C	-3.746554	-0.686187	-0.557692
C	-4.675959	0.330647	0.067129
C	-4.206101	-1.036055	-1.904358
C	-4.500059	1.682353	-0.186592
C	-5.736002	-0.105045	0.848978
C	-5.393103	2.597859	0.353561
C	-6.631442	0.817716	1.365254
C	-6.462770	2.171974	1.126950
C	-4.064582	4.535812	0.258240
C	-3.261625	4.281610	1.363469
C	-3.676947	5.464237	-0.696700
C	-2.068617	4.972695	1.507560
C	-2.480618	6.147162	-0.539444
C	-1.669779	5.903458	0.559101
H	0.695033	-0.781821	1.628585
H	-0.189826	0.625739	-0.982911
H	2.265436	0.228289	-0.823232
H	1.894071	2.831976	1.025740
H	1.476290	2.272430	-0.590239
H	0.355621	3.293215	0.292949
H	-0.944807	2.373181	2.315251
H	-0.643780	0.726403	2.863620
H	0.605118	1.952568	3.046428
H	-3.747656	-1.599641	0.046744
H	-3.683077	2.028619	-0.807273
H	-5.865514	-1.160233	1.053514
H	-7.460499	0.481563	1.972962
H	-7.152496	2.899643	1.533322
H	-3.570694	3.563687	2.112848
H	-4.316404	5.651318	-1.549267
H	-1.450965	4.788785	2.377110
H	-2.181465	6.872577	-1.284297
H	-0.739592	6.441590	0.681234

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	1.958699
Br2	C16	1.927694
Br3	C16	1.944157
Br4	C16	1.934340
O5	C17	1.415707
O5	C15	1.347763
O6	C15	1.198355
O7	C25	1.365865
O7	C22	1.362590
N8	C19	1.148470
C9	C14	1.508435
C9	C13	1.511028
C9	C10	1.493683
C9	C11	1.517662
C10	C12	1.500614
C10	H31	1.085409
C10	C11	1.508983
C11	H32	1.083965
C11	C15	1.476129
C12	H33	1.092945
C12	C16	1.537704
C13	H34	1.090152
C13	H36	1.091507
C13	H35	1.090134
C14	H38	1.086496
C14	H39	1.090963
C14	H37	1.090785
C17	H40	1.095327
C17	C19	1.465299
C17	C18	1.512662
C18	C21	1.387374
C18	C20	1.386515
C20	H41	1.082869
C20	C22	1.388324
C21	H42	1.082603
C21	C23	1.385583
C22	C24	1.386974
C23	C24	1.385371
C23	H43	1.081501
C24	H44	1.081833
C25	C26	1.389565
C25	C27	1.387135
C26	H45	1.082823
C26	C28	1.386228
C27	C29	1.386477
C27	H46	1.082024
C28	H47	1.082328
C28	C30	1.387431
C29	H48	1.081908
C29	C30	1.386958
C30	H49	1.081550

Total SCF energy

	Value	Units
Total Energy	-11427.11330626	Eh
Nuclear Repulsion	5624.12516296	Eh
Electronic Energy	-17051.23846922	Eh
One Electron Energy	-27078.43047881	Eh
Two Electron Energy	10027.19200959	Eh
Potential Energy	-22834.85608339	Eh
Kinetic Energy	11407.74277713	Eh
Virial Ratio	2.00169802
Dispersion correction	-0.031774220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-134.45085	134.67273	0.22188
y	108.16014	-106.87250	1.28764
z	20.75247	-19.71566	1.03680
μ [Debye]			4.23971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11330626	Eh
Final Single Point Energy	-11427.14508048
Nuclear Repulsion	5624.12516296	Eh
Dispersion correction	-0.031774220	Eh

Report data

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