Tetramethrin_RS_CONF296_gas

Title:	Tetramethrin_RS_CONF296_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414735
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_CONF296_gas
O	0.368641	-0.190832	0.060201
O	2.159991	-0.778185	1.253263
O	-1.546315	-2.755075	-1.184006
O	-2.644529	0.749968	1.504582
N	-1.745526	-1.035209	0.346126
C	3.730425	0.405276	-1.189963
C	3.657830	1.477583	-0.153070
C	2.382834	0.750578	-0.584461
C	3.916298	0.848806	-2.622712
C	4.398300	-0.916799	-0.899765
C	4.241266	1.333786	1.197052
C	1.678073	-0.149124	0.348312
C	4.313625	2.294173	2.121015
C	-0.428993	-1.035891	0.879123
C	4.970973	2.034928	3.443588
C	3.754861	3.675825	1.963625
C	-3.564725	-1.433953	-1.006320
C	-3.889109	-0.412006	-0.215059
C	-4.450273	-2.030322	-2.037327
C	-5.200235	0.283709	-0.214803
C	-5.633720	-1.095603	-2.295428
C	-6.220378	-0.549298	-0.993623
C	-2.178947	-1.867834	-0.684103
C	-2.731735	-0.104458	0.668213
H	3.698323	2.486063	-0.551950
H	1.717767	1.314453	-1.228312
H	3.485658	0.123482	-3.315359
H	3.445984	1.813540	-2.818123
H	4.977622	0.945905	-2.858749
H	5.476203	-0.823920	-1.043990
H	4.223227	-1.286470	0.105984
H	4.038745	-1.678234	-1.593924
H	4.661760	0.368341	1.448686
H	-0.455961	-0.663445	1.903345
H	-0.040906	-2.054397	0.877808
H	5.344417	1.014938	3.521773
H	5.810572	2.715337	3.608020
H	4.271318	2.198372	4.267134
H	3.007834	3.873411	2.736202
H	4.536518	4.429258	2.089530
H	3.276656	3.846995	1.001778
H	-3.889370	-2.220480	-2.955109
H	-4.796849	-3.010733	-1.694674
H	-5.535217	0.461441	0.809559
H	-5.084276	1.275699	-0.663481
H	-5.301883	-0.261167	-2.920283
H	-6.402974	-1.620701	-2.863486
H	-6.553171	-1.384267	-0.369820
H	-7.106397	0.051902	-1.202933

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	1.341402
O1	C14	1.421611
O2	C12	1.202871
O3	C23	1.198884
O4	C24	1.198817
N5	C14	1.420333
N5	C23	1.393732
N5	C24	1.393788
C6	C10	1.509356
C6	C9	1.511303
C6	C8	1.517191
C6	C7	1.493405
C7	C11	1.477804
C7	H25	1.085254
C7	C8	1.529787
C8	H26	1.083888
C8	C12	1.475201
C9	H27	1.091469
C9	H29	1.091582
C9	H28	1.090914
C10	H31	1.085743
C10	H32	1.091293
C10	H30	1.091468
C11	C13	1.334649
C11	H33	1.082691
C13	C15	1.499504
C13	C16	1.498650
C14	H34	1.090172
C14	H35	1.089939
C15	H37	1.093124
C15	H38	1.092913
C15	H36	1.089015
C16	H40	1.092932
C16	H41	1.087717
C16	H39	1.092687
C17	C23	1.487433
C17	C19	1.484192
C17	C18	1.332552
C18	C20	1.484275
C18	C24	1.488042
C19	H42	1.092289
C19	H43	1.094866
C19	C21	1.529988
C20	H44	1.092300
C20	H45	1.094898
C20	C22	1.530083
C21	H47	1.090949
C21	H46	1.094003
C21	C22	1.528827
C22	H49	1.091000
C22	H48	1.094100

Total SCF energy

	Value	Units
Total Energy	-1094.85360003	Eh
Nuclear Repulsion	2049.37522288	Eh
Electronic Energy	-3144.22882291	Eh
One Electron Energy	-5560.73012544	Eh
Two Electron Energy	2416.50130253	Eh
Potential Energy	-2184.94252515	Eh
Kinetic Energy	1090.08892513	Eh
Virial Ratio	2.00437090
Dispersion correction	-0.021849991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.81167	-16.98488	-1.17321
y	11.69114	-11.24821	0.44293
z	-3.44907	2.51263	-0.93644
μ [Debye]			3.97817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85360003	Eh
Final Single Point Energy	-1094.87545002
Nuclear Repulsion	2049.37522288	Eh
Dispersion correction	-0.021849991	Eh

Report data

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