Tetramethrin_RR_CONF239_gas

Title:	Tetramethrin_RR_CONF239_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408170
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_RR_CONF239_gas
O	-0.532217	1.197350	0.900162
O	-1.815300	2.723563	1.899970
O	1.822206	1.892688	-1.334796
O	2.154170	-0.129818	2.726219
N	1.752290	1.162367	0.853281
C	-3.137562	0.887360	-0.814043
C	-2.752221	-0.336358	-0.031464
C	-2.869212	0.985364	0.677653
C	-2.162532	1.464460	-1.811784
C	-4.577454	1.047154	-1.235971
C	-3.721777	-1.421633	0.266349
C	-1.714781	1.732608	1.227728
C	-3.919872	-2.493917	-0.501677
C	0.630525	1.907187	1.305972
C	-4.891181	-3.567510	-0.115547
C	-3.195484	-2.722711	-1.793420
C	3.240169	0.096578	-0.543618
C	3.336402	-0.495168	0.646849
C	4.028673	-0.272101	-1.746365
C	4.263416	-1.606525	0.975572
C	4.696390	-1.630591	-1.522345
C	5.314514	-1.740685	-0.128184
C	2.208052	1.164551	-0.462968
C	2.369793	0.144195	1.579708
H	-1.732970	-0.671628	-0.196611
H	-3.757833	1.139668	1.281124
H	-1.120173	1.291489	-1.554449
H	-2.334201	1.019339	-2.793910
H	-2.304390	2.542012	-1.915074
H	-4.763672	0.506107	-2.166008
H	-5.276552	0.663943	-0.493923
H	-4.812708	2.098743	-1.408253
H	-4.294150	-1.332874	1.185249
H	0.674431	1.996901	2.391078
H	0.646452	2.902262	0.860983
H	-4.387066	-4.531036	-0.005698
H	-5.395312	-3.346387	0.824303
H	-5.655763	-3.702981	-0.884576
H	-2.534314	-1.900940	-2.061938
H	-2.597025	-3.636264	-1.747976
H	-3.904353	-2.859023	-2.613818
H	3.386919	-0.288555	-2.630056
H	4.778301	0.501844	-1.940476
H	4.731112	-1.436402	1.947809
H	3.691168	-2.533816	1.082629
H	3.952212	-2.421997	-1.650645
H	5.458926	-1.797461	-2.284463
H	6.067642	-0.957160	-0.004331
H	5.838813	-2.691800	-0.024589

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	1.338752
O1	C14	1.421450
O2	C12	1.201668
O3	C23	1.199644
O4	C24	1.198359
N5	C24	1.394876
N5	C14	1.420578
N5	C23	1.392923
C6	C7	1.502798
C6	C10	1.508922
C6	C8	1.518807
C6	C9	1.509707
C7	C8	1.504488
C7	H25	1.085611
C7	C11	1.485447
C8	C12	1.481103
C8	H26	1.085189
C9	H28	1.091867
C9	H29	1.091747
C9	H27	1.087498
C10	H31	1.089139
C10	H32	1.091268
C10	H30	1.091961
C11	H33	1.086216
C11	C13	1.333754
C13	C16	1.498561
C13	C15	1.498379
C14	H35	1.090157
C14	H34	1.089693
C15	H36	1.092969
C15	H37	1.089202
C15	H38	1.092860
C16	H39	1.088373
C16	H40	1.093068
C16	H41	1.092762
C17	C23	1.487392
C17	C19	1.484676
C17	C18	1.332905
C18	C20	1.484092
C18	C24	1.487731
C19	C21	1.530205
C19	H42	1.092259
C19	H43	1.094811
C20	H44	1.092212
C20	H45	1.094896
C20	C22	1.530060
C21	C22	1.529014
C21	H47	1.090931
C21	H46	1.093885
C22	H49	1.090982
C22	H48	1.093825

Total SCF energy

	Value	Units
Total Energy	-1094.85318315	Eh
Nuclear Repulsion	2099.17456056	Eh
Electronic Energy	-3194.02774371	Eh
One Electron Energy	-5659.87682124	Eh
Two Electron Energy	2465.84907753	Eh
Potential Energy	-2184.94732800	Eh
Kinetic Energy	1090.09414485	Eh
Virial Ratio	2.00436571
Dispersion correction	-0.023751754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.68286	15.66405	0.98118
y	-18.52564	17.03569	-1.48994
z	-16.67028	15.48949	-1.18079
μ [Debye]			5.43786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85318315	Eh
Final Single Point Energy	-1094.87693491
Nuclear Repulsion	2099.17456056	Eh
Dispersion correction	-0.023751754	Eh

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