Tetramethrin_RS_CONF213_gas

Title:	Tetramethrin_RS_CONF213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406685
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_CONF213_gas
O	1.153579	-1.351171	-0.481181
O	2.609482	-2.662444	-1.545220
O	-1.364192	-0.514633	-2.540432
O	-1.334355	-1.951034	1.774173
N	-1.116875	-1.552229	-0.491311
C	3.586395	0.055010	0.675978
C	3.065135	0.874765	-0.462963
C	3.376033	-0.595904	-0.681146
C	5.033926	0.257290	1.062024
C	2.714714	-0.304653	1.856072
C	1.690020	1.430904	-0.557607
C	2.368359	-1.644938	-0.952489
C	1.164065	2.338486	0.264790
C	0.092153	-2.255361	-0.745343
C	-0.225920	2.859127	0.049496
C	1.880096	2.917149	1.446586
C	-2.758708	0.055334	-0.647868
C	-2.742002	-0.357009	0.619268
C	-3.683662	1.073995	-1.204193
C	-3.630026	0.154546	1.692726
C	-4.810868	1.344946	-0.205333
C	-4.289911	1.454595	1.227887
C	-1.690481	-0.658901	-1.395297
C	-1.672915	-1.379734	0.775751
H	3.812023	1.513108	-0.932094
H	4.285779	-0.806537	-1.231033
H	5.131159	1.080620	1.773040
H	5.441323	-0.638136	1.534569
H	5.659821	0.490528	0.199842
H	2.953688	-1.306688	2.216975
H	2.908199	0.387529	2.677235
H	1.651347	-0.267829	1.640829
H	1.096809	1.109593	-1.407242
H	0.153735	-3.121007	-0.085922
H	0.109574	-2.588756	-1.782239
H	-0.228420	3.944733	-0.074649
H	-0.692526	2.419440	-0.831913
H	-0.862628	2.642091	0.912131
H	1.382992	2.643186	2.380407
H	2.917438	2.596722	1.512288
H	1.872727	4.008850	1.399432
H	-3.123942	1.990957	-1.416150
H	-4.080601	0.742849	-2.166356
H	-4.385948	-0.600419	1.931807
H	-3.061912	0.305343	2.613207
H	-5.338422	2.257939	-0.484062
H	-5.542967	0.534405	-0.260753
H	-5.103367	1.720166	1.904450
H	-3.559571	2.267563	1.285339

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	1.335710
O1	C14	1.419143
O2	C12	1.201994
O3	C23	1.199422
O4	C24	1.199105
N5	C14	1.421505
N5	C23	1.394363
N5	C24	1.394411
C6	C9	1.511719
C6	C10	1.510565
C6	C8	1.519779
C6	C7	1.496963
C7	H25	1.088764
C7	C11	1.486334
C7	C8	1.518924
C8	H26	1.083688
C8	C12	1.479698
C9	H28	1.091356
C9	H27	1.092186
C9	H29	1.090643
C10	H31	1.091266
C10	H30	1.091528
C10	H32	1.085557
C11	C13	1.332918
C11	H33	1.084905
C13	C16	1.498063
C13	C15	1.499826
C14	H35	1.089316
C14	H34	1.089941
C15	H36	1.092684
C15	H38	1.093911
C15	H37	1.089921
C16	H40	1.087690
C16	H41	1.092744
C16	H39	1.092790
C17	C18	1.332644
C17	C23	1.486570
C17	C19	1.484152
C18	C24	1.487750
C18	C20	1.484112
C19	H43	1.092234
C19	H42	1.095003
C19	C21	1.530271
C20	H45	1.092144
C20	H44	1.094783
C20	C22	1.530245
C21	H46	1.090669
C21	C22	1.528901
C21	H47	1.093626
C22	H49	1.094356
C22	H48	1.090860

Total SCF energy

	Value	Units
Total Energy	-1094.84802859	Eh
Nuclear Repulsion	2216.63418874	Eh
Electronic Energy	-3311.48221732	Eh
One Electron Energy	-5894.69279741	Eh
Two Electron Energy	2583.21058008	Eh
Potential Energy	-2184.94901837	Eh
Kinetic Energy	1090.10098978	Eh
Virial Ratio	2.00435468
Dispersion correction	-0.028647750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.30937	-4.46766	-1.15829
y	22.51581	-20.96918	1.54663
z	12.74711	-11.87870	0.86841
μ [Debye]			5.38467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84802859	Eh
Final Single Point Energy	-1094.87667634
Nuclear Repulsion	2216.63418874	Eh
Dispersion correction	-0.028647750	Eh

Report data

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