Tralomethrin_CONF12_gas

Title:	Tralomethrin_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407765
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_CONF12_gas
Br	3.745603	-1.302956	-0.786376
Br	1.184884	0.991722	-0.914429
Br	0.063717	-0.131682	1.784911
Br	2.989264	0.985149	1.668952
O	-1.621636	-2.791253	-0.818248
O	-1.957071	-3.374287	1.315892
O	-1.948729	2.301764	-1.599804
N	-3.611561	-2.688957	-3.451663
C	1.276335	-3.778605	-0.438737
C	1.142705	-2.295435	-0.308509
C	0.266836	-3.197826	0.531093
C	2.159649	-1.416312	0.356691
C	2.434615	-4.502397	0.209712
C	0.853507	-4.414319	-1.741784
C	-1.205780	-3.154103	0.408056
C	1.652020	0.001328	0.674804
C	-2.977959	-2.372346	-0.937264
C	-3.103232	-0.936103	-0.493606
C	-3.324047	-2.551049	-2.348317
C	-2.527466	0.068200	-1.258360
C	-3.715255	-0.634804	0.714686
C	-2.564253	1.381291	-0.814499
C	-3.745925	0.681591	1.148478
C	-3.171959	1.693900	0.397043
C	-2.326232	3.615693	-1.525912
C	-3.628997	3.999238	-1.815663
C	-1.363185	4.558512	-1.205807
C	-3.963273	5.343304	-1.780234
C	-1.708791	5.902156	-1.182793
C	-3.007140	6.298567	-1.463901
H	0.644441	-1.826426	-1.150206
H	0.550201	-3.308532	1.571846
H	2.500230	-1.851703	1.299508
H	2.738748	-4.065376	1.160807
H	2.160110	-5.539674	0.406257
H	3.304698	-4.504531	-0.446698
H	0.509317	-5.436504	-1.577313
H	0.061658	-3.872494	-2.251646
H	1.709389	-4.457929	-2.416618
H	-3.636213	-3.012836	-0.342920
H	-2.050215	-0.153076	-2.205723
H	-4.149668	-1.420266	1.317973
H	-4.216701	0.925522	2.091334
H	-3.195671	2.714274	0.755782
H	-4.371403	3.254574	-2.073721
H	-0.353607	4.238963	-0.982262
H	-4.976735	5.645121	-2.009086
H	-0.957184	6.640620	-0.937535
H	-3.273008	7.346675	-1.442132

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	1.958239
Br2	C16	1.929963
Br3	C16	1.942353
Br4	C16	1.935060
O5	C15	1.344774
O5	C17	1.424521
O6	C15	1.198785
O7	C22	1.357514
O7	C25	1.369079
N8	C19	1.148501
C9	C10	1.494861
C9	C13	1.511944
C9	C14	1.510247
C9	C11	1.515573
C10	C12	1.499841
C10	H31	1.084754
C10	C11	1.512081
C11	H32	1.084305
C11	C15	1.478394
C12	H33	1.092916
C12	C16	1.539021
C13	H34	1.089984
C13	H35	1.090838
C13	H36	1.089919
C14	H38	1.086535
C14	H37	1.091045
C14	H39	1.090796
C17	H40	1.093970
C17	C19	1.463825
C17	C18	1.508416
C18	C20	1.387436
C18	C21	1.387560
C20	C22	1.386569
C20	H41	1.083618
C21	C23	1.386366
C21	H42	1.081490
C22	C24	1.390994
C23	H43	1.081716
C23	C24	1.385230
C24	H44	1.081859
C25	C26	1.388618
C25	C27	1.385220
C26	C28	1.385463
C26	H45	1.082721
C27	H46	1.082281
C27	C29	1.387571
C28	H47	1.081930
C28	C30	1.388087
C29	C30	1.386317
C29	H48	1.081847
C30	H49	1.081522

Total SCF energy

	Value	Units
Total Energy	-11427.11135220	Eh
Nuclear Repulsion	5986.59581324	Eh
Electronic Energy	-17413.70716544	Eh
One Electron Energy	-27804.09986211	Eh
Two Electron Energy	10390.39269667	Eh
Potential Energy	-22834.84457829	Eh
Kinetic Energy	11407.73322609	Eh
Virial Ratio	2.00169868
Dispersion correction	-0.035105362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-87.54855	87.79341	0.24486
y	-13.64085	14.12386	0.48302
z	-27.57716	28.60884	1.03168
μ [Debye]			2.96163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1113522	Eh
Final Single Point Energy	-11427.14645756
Nuclear Repulsion	5986.59581324	Eh
Dispersion correction	-0.035105362	Eh

Report data

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