Tetramethrin_RS_CONF214_gas

Title:	Tetramethrin_RS_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403791
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_CONF214_gas
O	0.752709	-1.495922	-0.563139
O	1.928739	-1.368572	1.342169
O	-2.054458	-2.432361	-2.252787
O	-1.612495	-0.426000	1.808881
N	-1.522689	-1.668390	-0.138146
C	4.083971	0.090474	-0.351957
C	3.123521	1.194991	-0.036220
C	2.609472	-0.131285	-0.604579
C	4.920920	0.257330	-1.599399
C	4.817643	-0.628883	0.752626
C	2.812341	1.634098	1.335770
C	1.769706	-1.045001	0.196900
C	2.744218	2.899746	1.758035
C	-0.254622	-2.295919	0.031526
C	2.386015	3.205773	3.182221
C	2.995770	4.113587	0.914425
C	-3.425660	-0.803681	-1.104087
C	-3.294457	-0.214455	0.083875
C	-4.524939	-0.546431	-2.067810
C	-4.234202	0.784966	0.650367
C	-5.272608	0.725453	-1.661806
C	-5.534527	0.777685	-0.156037
C	-2.287518	-1.741298	-1.300897
C	-2.063253	-0.729726	0.740882
H	3.092870	1.984373	-0.779133
H	2.304555	-0.083329	-1.643388
H	5.819772	0.837568	-1.382919
H	5.235774	-0.711333	-1.991703
H	4.377362	0.773828	-2.391992
H	5.740536	-0.091590	0.977788
H	4.250808	-0.716622	1.673164
H	5.090480	-1.636829	0.435865
H	2.610088	0.857595	2.062883
H	-0.065807	-2.446839	1.092983
H	-0.267690	-3.254524	-0.484357
H	1.470390	3.800785	3.235439
H	2.227852	2.301612	3.768404
H	3.168289	3.793251	3.670010
H	2.111308	4.755085	0.887184
H	3.800136	4.715656	1.343970
H	3.273920	3.889473	-0.112897
H	-4.128636	-0.465585	-3.082392
H	-5.202189	-1.406610	-2.082697
H	-4.422204	0.574986	1.705647
H	-3.765818	1.774293	0.625382
H	-4.682524	1.598132	-1.956450
H	-6.214457	0.790098	-2.208587
H	-6.132860	-0.090278	0.136015
H	-6.127767	1.659287	0.090981

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	1.347320
O1	C14	1.417158
O2	C12	1.200679
O3	C23	1.199158
O4	C24	1.198355
N5	C24	1.394987
N5	C14	1.424983
N5	C23	1.393653
C6	C10	1.508593
C6	C9	1.511435
C6	C8	1.512330
C6	C7	1.497368
C7	C11	1.473772
C7	H25	1.084428
C7	C8	1.531759
C8	C12	1.477313
C8	H26	1.083697
C9	H27	1.091547
C9	H28	1.091487
C9	H29	1.091068
C10	H30	1.091381
C10	H32	1.091207
C10	H31	1.084615
C11	H33	1.082846
C11	C13	1.335969
C13	C15	1.500089
C13	C16	1.499455
C14	H35	1.088683
C14	H34	1.088632
C15	H37	1.089097
C15	H38	1.093170
C15	H36	1.093271
C16	H39	1.092948
C16	H41	1.087651
C16	H40	1.092703
C17	C23	1.487692
C17	C19	1.484370
C17	C18	1.332537
C18	C20	1.484209
C18	C24	1.487624
C19	H42	1.092231
C19	H43	1.094896
C19	C21	1.530208
C20	H45	1.094886
C20	H44	1.092269
C20	C22	1.530093
C21	H46	1.093884
C21	H47	1.090976
C21	C22	1.529271
C22	H49	1.090951
C22	H48	1.093918

Total SCF energy

	Value	Units
Total Energy	-1094.85228857	Eh
Nuclear Repulsion	2084.71698620	Eh
Electronic Energy	-3179.56927478	Eh
One Electron Energy	-5631.50446568	Eh
Two Electron Energy	2451.93519091	Eh
Potential Energy	-2184.94272865	Eh
Kinetic Energy	1090.09044007	Eh
Virial Ratio	2.00436831
Dispersion correction	-0.022207762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.19558	-14.14704	-0.95146
y	21.73728	-20.76081	0.97647
z	2.22050	-2.87208	-0.65159
μ [Debye]			3.84084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85228857	Eh
Final Single Point Energy	-1094.87449634
Nuclear Repulsion	2084.7169862	Eh
Dispersion correction	-0.022207762	Eh

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