Tralomethrin_CONF46_gas

Title:	Tralomethrin_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464625
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF46_gas
Br	3.516436	-1.464880	-1.445626
Br	3.098284	1.187968	0.723318
Br	1.393693	-0.667694	2.602328
Br	4.334300	-1.458070	1.883016
O	-2.577266	-1.250515	0.710666
O	-1.575528	0.585196	-0.088171
O	-5.383456	2.622589	-2.531243
N	-5.288323	-1.976010	2.441593
C	0.056356	-1.775154	-1.513635
C	0.888038	-0.955754	-0.575053
C	-0.422516	-1.513534	-0.096862
C	2.185591	-1.453351	-0.008631
C	0.417911	-3.207714	-1.828291
C	-0.582389	-1.061251	-2.680431
C	-1.545462	-0.587222	0.162857
C	2.723148	-0.645819	1.185127
C	-3.779575	-0.509103	0.893375
C	-4.465146	-0.223896	-0.421389
C	-4.615195	-1.339257	1.763308
C	-4.613110	1.090062	-0.834469
C	-4.898983	-1.271785	-1.223728
C	-5.185968	1.360791	-2.071047
C	-5.484055	-0.989293	-2.446853
C	-5.622209	0.319961	-2.879275
C	-4.511475	3.630181	-2.224985
C	-5.060574	4.884786	-2.004271
C	-3.134794	3.444890	-2.190139
C	-4.225959	5.961715	-1.750277
C	-2.313725	4.529325	-1.921576
C	-2.850682	5.789350	-1.702514
H	0.875106	0.108607	-0.787238
H	-0.398295	-2.380854	0.553832
H	2.098558	-2.490127	0.326469
H	1.126672	-3.257019	-2.654845
H	0.855046	-3.740388	-0.983769
H	-0.477334	-3.757126	-2.122868
H	-0.812025	-0.019724	-2.466597
H	0.094757	-1.080742	-3.535356
H	-1.509433	-1.555154	-2.976609
H	-3.574889	0.430228	1.417704
H	-4.261994	1.896539	-0.203863
H	-4.790634	-2.297959	-0.896214
H	-5.831712	-1.796741	-3.076951
H	-6.070271	0.543206	-3.838457
H	-6.134767	5.010010	-2.038630
H	-2.700826	2.468084	-2.360184
H	-4.657114	6.939484	-1.581310
H	-1.242587	4.381942	-1.886987
H	-2.201991	6.629670	-1.496398

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	1.958631
Br2	C16	1.927892
Br3	C16	1.943293
Br4	C16	1.934583
O5	C17	1.424297
O5	C15	1.343381
O6	C15	1.199368
O7	C25	1.367255
O7	C22	1.357540
N8	C19	1.148315
C9	C13	1.510615
C9	C11	1.518226
C9	C10	1.498015
C9	C14	1.509657
C10	H31	1.085382
C10	C11	1.502444
C10	C12	1.500693
C11	H32	1.084543
C11	C15	1.478687
C12	H33	1.093056
C12	C16	1.538224
C13	H35	1.089975
C13	H34	1.089938
C13	H36	1.090914
C14	H38	1.090781
C14	H37	1.087767
C14	H39	1.091363
C17	C18	1.509952
C17	H40	1.095062
C17	C19	1.464309
C18	C20	1.385285
C18	C21	1.389257
C20	H41	1.082290
C20	C22	1.389455
C21	C23	1.384971
C21	H42	1.082607
C22	C24	1.388116
C23	C24	1.385721
C23	H43	1.081601
C24	H44	1.081956
C25	C27	1.389531
C25	C26	1.387176
C26	H45	1.082013
C26	C28	1.385955
C27	C29	1.386463
C27	H46	1.082309
C28	C30	1.386859
C28	H47	1.081886
C29	H48	1.081783
C29	C30	1.387074
C30	H49	1.081398

Total SCF energy

	Value	Units
Total Energy	-11427.11325763	Eh
Nuclear Repulsion	5586.51346703	Eh
Electronic Energy	-17013.62672466	Eh
One Electron Energy	-27003.36037768	Eh
Two Electron Energy	9989.73365303	Eh
Potential Energy	-22834.85571852	Eh
Kinetic Energy	11407.74246089	Eh
Virial Ratio	2.00169804
Dispersion correction	-0.030577864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-150.93777	151.35088	0.41311
y	28.09163	-28.05207	0.03955
z	-64.22730	63.04970	-1.17760
μ [Debye]			3.17366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11325763	Eh
Final Single Point Energy	-11427.14383549
Nuclear Repulsion	5586.51346703	Eh
Dispersion correction	-0.030577864	Eh

Report data

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