Tetramethrin_RS_CONF204_gas

Title:	Tetramethrin_RS_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407937
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_CONF204_gas
O	0.383783	-0.320869	0.307894
O	2.014774	-0.045617	1.800287
O	-2.444328	1.668911	0.676569
O	-1.903093	-2.847112	0.505469
N	-1.841701	-0.557800	0.807216
C	3.972801	-0.400481	-0.592189
C	3.596701	1.046618	-0.675744
C	2.507312	-0.025187	-0.556682
C	4.426842	-1.055580	-1.876896
C	4.683808	-0.953449	0.619040
C	3.865401	2.016168	0.399742
C	1.664111	-0.126761	0.651524
C	4.156058	3.310744	0.241440
C	-0.547857	-0.425774	1.376735
C	4.416198	4.179004	1.437112
C	4.256061	4.029443	-1.070788
C	-3.852938	-0.088202	-0.208367
C	-3.693645	-1.410286	-0.260540
C	-5.034927	0.650804	-0.718698
C	-4.660722	-2.363459	-0.859909
C	-6.173762	-0.333820	-0.993254
C	-5.678919	-1.594024	-1.704638
C	-2.665713	0.511307	0.457960
C	-2.394269	-1.761466	0.373591
H	3.638959	1.460257	-1.676860
H	1.958048	-0.209901	-1.472498
H	5.500975	-0.919508	-2.016258
H	4.226217	-2.128490	-1.860253
H	3.924958	-0.638223	-2.751174
H	4.369790	-0.510465	1.557867
H	4.517766	-2.029446	0.694725
H	5.757797	-0.792221	0.512124
H	3.819803	1.640528	1.414232
H	-0.520987	0.465701	2.003402
H	-0.331414	-1.301706	1.988816
H	4.319284	3.628171	2.371706
H	5.420919	4.608572	1.402188
H	3.719266	5.020463	1.470777
H	5.251168	4.464181	-1.195174
H	4.064037	3.400716	-1.937155
H	3.548728	4.861756	-1.106261
H	-5.339961	1.418020	-0.003518
H	-4.758810	1.190487	-1.630415
H	-4.135269	-3.110451	-1.459202
H	-5.160362	-2.922859	-0.062266
H	-6.640832	-0.615125	-0.045057
H	-6.948119	0.153144	-1.587690
H	-5.216362	-1.313590	-2.655484
H	-6.521199	-2.242567	-1.949769

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	C14	1.421752
O1	C12	1.339776
O2	C12	1.203829
O3	C23	1.198686
O4	C24	1.198863
N5	C14	1.419794
N5	C24	1.393619
N5	C23	1.394262
C6	C8	1.513197
C6	C7	1.497507
C6	C9	1.511880
C6	C10	1.509430
C7	H25	1.084028
C7	C8	1.532876
C7	C11	1.472718
C8	H26	1.083757
C8	C12	1.476844
C9	H28	1.091633
C9	H27	1.091650
C9	H29	1.091071
C10	H31	1.091360
C10	H32	1.091274
C10	H30	1.084545
C11	H33	1.082762
C11	C13	1.336214
C13	C16	1.499490
C13	C15	1.500393
C14	H34	1.090028
C14	H35	1.090297
C15	H36	1.089163
C15	H37	1.093258
C15	H38	1.093115
C16	H39	1.093027
C16	H41	1.092851
C16	H40	1.087549
C17	C19	1.484475
C17	C23	1.487584
C17	C18	1.332667
C18	C20	1.484257
C18	C24	1.487894
C19	H42	1.092313
C19	H43	1.094864
C19	C21	1.530298
C20	H45	1.094899
C20	H44	1.092360
C20	C22	1.530465
C21	H47	1.090925
C21	C22	1.529396
C21	H46	1.093784
C22	H48	1.093943
C22	H49	1.090932

Total SCF energy

	Value	Units
Total Energy	-1094.85417458	Eh
Nuclear Repulsion	2043.20925019	Eh
Electronic Energy	-3138.06342477	Eh
One Electron Energy	-5548.33098003	Eh
Two Electron Energy	2410.26755526	Eh
Potential Energy	-2184.93642278	Eh
Kinetic Energy	1090.08224820	Eh
Virial Ratio	2.00437758
Dispersion correction	-0.021613522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.58357	-18.64432	-1.06075
y	9.61203	-9.61872	-0.00669
z	-9.76961	8.60091	-1.16870
μ [Debye]			4.01178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85417458	Eh
Final Single Point Energy	-1094.8757881
Nuclear Repulsion	2043.20925019	Eh
Dispersion correction	-0.021613522	Eh

Report data

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