Spirotetramat_CONF11_gas

Title:	Spirotetramat_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346885
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H27NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Spirotetramat_CONF11_gas
O	5.991498	0.061251	0.261060
O	0.043793	1.377735	-0.537563
O	0.000035	-3.298801	0.242437
O	-1.419276	1.554582	1.099904
O	-1.513115	2.942750	-0.669010
N	1.633644	-1.683418	0.212543
C	1.764665	-0.272317	-0.063112
C	2.392762	0.488367	1.112626
C	2.573741	-0.013169	-1.343170
C	3.866439	0.141724	1.287221
C	4.047259	-0.361574	-1.159365
C	4.654223	0.406918	0.013303
C	0.318077	0.088450	-0.238582
C	-0.501736	-0.957823	-0.130415
C	0.351846	-2.148717	0.132836
C	-1.958907	-0.982364	-0.297392
C	6.910339	0.554371	-0.671367
C	-2.807033	-1.390700	0.740952
C	-2.496640	-0.531940	-1.497616
C	-1.046895	2.028289	-0.068002
C	-3.870008	-0.471178	-1.714492
C	-4.175617	-1.333687	0.517769
C	-2.269200	-1.846576	2.063965
C	-4.702676	-0.884314	-0.685162
C	-4.412155	0.024630	-3.022663
C	-2.652384	2.046282	1.646745
C	-2.471502	3.358239	2.375550
H	1.836004	0.265078	2.024659
H	2.293130	1.562742	0.932191
H	2.481338	1.042088	-1.615182
H	2.143648	-0.590182	-2.164370
H	4.288074	0.728258	2.106011
H	3.981171	-0.909069	1.573085
H	4.174398	-1.436041	-0.987271
H	4.577845	-0.140950	-2.088602
H	4.581725	1.485943	-0.215767
H	2.413633	-2.315877	0.258783
H	6.824602	1.641371	-0.800632
H	7.909472	0.336049	-0.295974
H	6.816048	0.091587	-1.660645
H	-1.823203	-0.228321	-2.291790
H	-4.850308	-1.642330	1.307564
H	-3.053965	-1.864031	2.819865
H	-1.850182	-2.850063	1.994826
H	-1.474971	-1.189016	2.422076
H	-5.777634	-0.853448	-0.817506
H	-4.042101	1.025122	-3.250818
H	-4.116682	-0.625600	-3.847481
H	-5.500435	0.068862	-3.014238
H	-2.973422	1.260220	2.327967
H	-3.397688	2.125334	0.854319
H	-2.193926	4.163850	1.698524
H	-1.715127	3.277143	3.155974
H	-3.411615	3.634851	2.853597

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	1.403272
O1	C17	1.398877
O2	C13	1.351620
O2	C20	1.353997
O3	C15	1.207674
O4	C26	1.435743
O4	C20	1.314180
O5	C20	1.189458
N6	C7	1.443731
N6	H37	1.005249
N6	C15	1.365966
C7	C9	1.536330
C7	C13	1.501186
C7	C8	1.534766
C8	C10	1.523932
C8	H29	1.093968
C8	H28	1.091623
C9	C11	1.525262
C9	H31	1.091922
C9	H30	1.093662
C10	C12	1.521118
C10	H32	1.091886
C10	H33	1.095010
C11	H35	1.092556
C11	H34	1.095564
C11	C12	1.527788
C12	H36	1.105452
C13	C14	1.333597
C14	C15	1.488668
C14	C16	1.466912
C16	C19	1.390171
C16	C18	1.401504
C17	H40	1.096235
C17	H38	1.098012
C17	H39	1.089427
C18	C22	1.387834
C18	C23	1.499150
C19	H41	1.084626
C19	C21	1.391714
C21	C24	1.386917
C21	C25	1.500353
C22	H42	1.083626
C22	C24	1.388082
C23	H45	1.091526
C23	H44	1.089652
C23	H43	1.089746
C24	H46	1.083514
C25	H49	1.089211
C25	H47	1.090862
C25	H48	1.091067
C26	C27	1.511657
C26	H50	1.088587
C26	H51	1.090718
C27	H52	1.088311
C27	H53	1.089835
C27	H54	1.090347

Total SCF energy

	Value	Units
Total Energy	-1247.52793398	Eh
Nuclear Repulsion	2668.13479203	Eh
Electronic Energy	-3915.66272601	Eh
One Electron Energy	-7003.49840960	Eh
Two Electron Energy	3087.83568359	Eh
Potential Energy	-2489.68703202	Eh
Kinetic Energy	1242.15909803	Eh
Virial Ratio	2.00432218
Dispersion correction	-0.031591773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.49857	-7.10719	0.39138
y	7.45609	-6.30512	1.15097
z	3.04157	-2.73528	0.30629
μ [Debye]			3.18661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.52793398	Eh
Final Single Point Energy	-1247.55952576
Nuclear Repulsion	2668.13479203	Eh
Dispersion correction	-0.031591773	Eh

Report data

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