Spirotetramat_CONF62_gas

Title:	Spirotetramat_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346863
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_CONF62_gas
O	5.951905	0.180370	-0.238512
O	-0.076666	1.010896	0.847450
O	0.029533	-3.088069	-1.522314
O	-1.294962	2.741300	1.153633
O	-1.175434	1.884611	-0.924593
N	1.642892	-1.649337	-0.739798
C	1.733716	-0.372163	-0.072905
C	2.531610	-0.461078	1.236142
C	2.341191	0.709700	-0.979542
C	4.016752	-0.696265	0.979737
C	3.827373	0.475269	-1.225313
C	4.601755	0.393327	0.081954
C	0.276438	-0.116528	0.178277
C	-0.518197	-1.080610	-0.276853
C	0.364867	-2.088291	-0.936564
C	-1.978784	-1.179954	-0.220065
C	6.849501	0.378006	0.815723
C	-2.668147	-1.183030	0.999875
C	-2.680483	-1.269955	-1.417720
C	-0.899276	1.888405	0.234019
C	-4.066917	-1.328902	-1.452902
C	-4.056311	-1.251385	0.957777
C	-1.967549	-1.134528	2.327502
C	-4.746252	-1.315268	-0.241336
C	-4.795164	-1.399145	-2.763194
C	-2.181549	3.780608	0.720229
C	-2.532347	4.612497	1.928966
H	2.119562	-1.260712	1.854799
H	2.402094	0.471509	1.793136
H	2.207642	1.685878	-0.503638
H	1.792273	0.741064	-1.922176
H	4.536284	-0.730867	1.940324
H	4.177342	-1.673600	0.511984
H	3.983639	-0.446957	-1.795047
H	4.230167	1.282948	-1.839640
H	4.490184	1.359342	0.607812
H	2.430537	-2.132877	-1.134714
H	6.773456	-0.384890	1.599370
H	7.856645	0.331677	0.402930
H	6.720515	1.359715	1.290503
H	-2.125333	-1.278772	-2.347552
H	-4.610775	-1.265064	1.888757
H	-2.593968	-1.567439	3.106850
H	-1.028849	-1.687935	2.315145
H	-1.736058	-0.112320	2.632043
H	-5.828581	-1.366761	-0.231437
H	-4.459342	-2.248384	-3.359466
H	-5.870175	-1.501707	-2.619656
H	-4.627169	-0.500275	-3.358502
H	-3.073112	3.337130	0.272759
H	-1.691787	4.385268	-0.046071
H	-1.647965	5.066477	2.374662
H	-3.035688	4.018682	2.690985
H	-3.206443	5.415277	1.631732

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	1.403907
O1	C17	1.398624
O2	C13	1.357778
O2	C20	1.350188
O3	C15	1.206279
O4	C20	1.315176
O4	C26	1.433191
O5	C20	1.191075
N6	C7	1.443665
N6	C15	1.365557
N6	H37	1.005064
C7	C13	1.500700
C7	C8	1.535625
C7	C9	1.536699
C8	C10	1.525353
C8	H28	1.091758
C8	H29	1.093954
C9	C11	1.524499
C9	H31	1.091262
C9	H30	1.094186
C10	H33	1.095338
C10	H32	1.092629
C10	C12	1.528219
C11	H35	1.091781
C11	C12	1.521621
C11	H34	1.095224
C12	H36	1.105513
C13	C14	1.329677
C14	C15	1.493466
C14	C16	1.465063
C16	C18	1.401244
C16	C19	1.390992
C17	H39	1.089442
C17	H40	1.098092
C17	H38	1.096310
C18	C22	1.390483
C18	C23	1.501927
C19	C21	1.388132
C19	H41	1.082985
C21	C24	1.389091
C21	C25	1.500714
C22	C24	1.384909
C22	H42	1.083670
C23	H45	1.091441
C23	H43	1.089585
C23	H44	1.089757
C24	H46	1.083598
C25	H48	1.089390
C25	H47	1.090653
C25	H49	1.091138
C26	H51	1.092106
C26	H50	1.091690
C26	C27	1.508689
C27	H54	1.089591
C27	H53	1.089331
C27	H52	1.089438

Total SCF energy

	Value	Units
Total Energy	-1247.52949276	Eh
Nuclear Repulsion	2625.07970066	Eh
Electronic Energy	-3872.60919342	Eh
One Electron Energy	-6917.84468601	Eh
Two Electron Energy	3045.23549259	Eh
Potential Energy	-2489.68123522	Eh
Kinetic Energy	1242.15174246	Eh
Virial Ratio	2.00432938
Dispersion correction	-0.029121628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.22425	-6.81415	0.41010
y	10.61249	-8.70834	1.90415
z	7.46618	-6.15764	1.30854
μ [Debye]			5.96444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.52949276	Eh
Final Single Point Energy	-1247.55861439
Nuclear Repulsion	2625.07970066	Eh
Dispersion correction	-0.029121628	Eh

Report data

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