Tetramethrin_RS_CONF176_gas

Title:	Tetramethrin_RS_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406699
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RS_CONF176_gas
O	0.622757	-1.408853	0.340205
O	1.966209	-0.394974	1.819216
O	-1.630305	0.866448	1.425211
O	-2.248326	-3.362263	-0.132523
N	-1.628951	-1.371776	0.862747
C	3.998412	-0.209244	-0.523610
C	3.141018	0.999795	-0.735563
C	2.492606	-0.368721	-0.526084
C	4.699258	-0.773956	-1.737336
C	4.809011	-0.349017	0.740735
C	3.025736	2.093288	0.249965
C	1.709385	-0.692721	0.683858
C	3.273824	3.383022	0.009083
C	-0.334728	-1.721087	1.340452
C	3.093106	4.407478	1.089465
C	3.741728	3.942369	-1.300748
C	-3.413693	-0.121032	0.119315
C	-3.590561	-1.359227	-0.341231
C	-4.341563	1.015531	-0.105249
C	-4.736745	-1.802975	-1.173738
C	-5.674378	0.490538	-0.642687
C	-5.472857	-0.577455	-1.718866
C	-2.139173	-0.074360	0.884708
C	-2.446752	-2.202775	0.100132
H	3.066781	1.319509	-1.769509
H	2.077331	-0.808374	-1.425246
H	4.103264	-0.662881	-2.644315
H	5.650360	-0.264467	-1.902811
H	4.909283	-1.837212	-1.607893
H	4.995413	-1.401098	0.962786
H	5.776644	0.135583	0.599420
H	4.340807	0.095201	1.612832
H	2.707326	1.823919	1.249204
H	-0.125983	-1.182756	2.263305
H	-0.310049	-2.794040	1.525160
H	4.027421	4.936578	1.293421
H	2.364450	5.166272	0.791692
H	2.747778	3.962295	2.021299
H	3.905660	3.189556	-2.068291
H	3.024394	4.668436	-1.691577
H	4.683311	4.480535	-1.168543
H	-4.483086	1.579138	0.819499
H	-3.886507	1.717663	-0.811324
H	-4.389491	-2.448997	-1.982952
H	-5.407731	-2.420994	-0.568434
H	-6.252387	0.065792	0.183045
H	-6.264670	1.317815	-1.039363
H	-4.896983	-0.152397	-2.546037
H	-6.435567	-0.878733	-2.134166

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.345995
O1	C14	1.419423
O2	C12	1.201520
O3	C23	1.198420
O4	C24	1.199130
N5	C24	1.393176
N5	C14	1.423107
N5	C23	1.394309
C6	C8	1.514229
C6	C10	1.508368
C6	C9	1.511031
C6	C7	1.497272
C7	H25	1.084791
C7	C8	1.528776
C7	C11	1.476578
C8	H26	1.083624
C8	C12	1.477285
C9	H28	1.091584
C9	H29	1.091503
C9	H27	1.090943
C10	H31	1.091385
C10	H30	1.091296
C10	H32	1.084941
C11	H33	1.082785
C11	C13	1.335285
C13	C16	1.499153
C13	C15	1.499798
C14	H35	1.089015
C14	H34	1.088592
C15	H38	1.088923
C15	H36	1.092927
C15	H37	1.093333
C16	H41	1.092556
C16	H39	1.087531
C16	H40	1.092927
C17	C19	1.484300
C17	C23	1.487416
C17	C18	1.332858
C18	C24	1.488178
C18	C20	1.484492
C19	H42	1.092172
C19	H43	1.094809
C19	C21	1.529985
C20	H44	1.092134
C20	H45	1.094789
C20	C22	1.530008
C21	C22	1.529504
C21	H47	1.090955
C21	H46	1.093772
C22	H48	1.093854
C22	H49	1.090896

Total SCF energy

	Value	Units
Total Energy	-1094.85260717	Eh
Nuclear Repulsion	2072.06670795	Eh
Electronic Energy	-3166.91931512	Eh
One Electron Energy	-5606.18428926	Eh
Two Electron Energy	2439.26497414	Eh
Potential Energy	-2184.94589304	Eh
Kinetic Energy	1090.09328587	Eh
Virial Ratio	2.00436598
Dispersion correction	-0.022168451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.29618	-16.29244	-0.99626
y	17.98391	-17.57010	0.41382
z	-10.36351	9.25955	-1.10396
μ [Debye]			3.92336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85260717	Eh
Final Single Point Energy	-1094.87477562
Nuclear Repulsion	2072.06670795	Eh
Dispersion correction	-0.022168451	Eh

Report data

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