Spirotetramat_CONF56_gas

Title:	Spirotetramat_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346867
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_CONF56_gas
O	5.937553	0.172301	-0.192284
O	-0.131723	1.089920	0.801116
O	0.039998	-3.265533	-1.033729
O	-1.247204	2.909632	0.896313
O	-0.781798	2.052341	-1.133230
N	1.633762	-1.675250	-0.563128
C	1.716382	-0.338779	-0.021303
C	2.500351	-0.308941	1.299698
C	2.338459	0.649043	-1.018996
C	3.988017	-0.569077	1.083375
C	3.824801	0.383925	-1.226203
C	4.586315	0.425752	0.089780
C	0.254851	-0.067569	0.197646
C	-0.528029	-1.082069	-0.152776
C	0.365343	-2.169577	-0.647914
C	-1.991591	-1.182249	-0.063900
C	6.830522	0.511546	0.828727
C	-2.586282	-1.938134	0.949432
C	-2.781147	-0.505011	-0.987872
C	-0.744471	2.029884	0.060867
C	-4.168153	-0.538187	-0.926111
C	-3.975032	-1.968541	1.007100
C	-1.757792	-2.694357	1.944231
C	-4.754231	-1.279193	0.093449
C	-5.008405	0.198636	-1.927949
C	-2.033246	3.966551	0.331766
C	-3.439874	3.510577	0.012407
H	2.080256	-1.047652	1.985507
H	2.368252	0.670383	1.769038
H	2.207341	1.666839	-0.639884
H	1.798797	0.594722	-1.965186
H	4.497614	-0.511480	2.048304
H	4.153586	-1.587024	0.714136
H	3.978948	-0.589679	-1.703573
H	4.237556	1.126453	-1.912033
H	4.476483	1.439450	0.516749
H	2.432932	-2.225943	-0.824394
H	6.722804	1.558693	1.141143
H	6.728029	-0.116038	1.721902
H	7.839741	0.376138	0.441219
H	-2.296570	0.056456	-1.776372
H	-4.457343	-2.543331	1.788586
H	-1.210619	-3.505355	1.461549
H	-1.024154	-2.050033	2.431628
H	-2.380684	-3.132989	2.722862
H	-5.834205	-1.323594	0.174448
H	-5.711292	0.875287	-1.439135
H	-4.394936	0.791767	-2.605321
H	-5.595498	-0.489634	-2.538152
H	-1.539426	4.373601	-0.552080
H	-2.040549	4.736636	1.101440
H	-3.930786	3.096734	0.892443
H	-3.453530	2.759133	-0.775757
H	-4.026344	4.363622	-0.329948

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	1.403439
O1	C17	1.398193
O2	C13	1.361395
O2	C20	1.344233
O3	C15	1.206575
O4	C26	1.433057
O4	C20	1.313266
O5	C20	1.194891
N6	C7	1.444491
N6	C15	1.363977
N6	H37	1.005085
C7	C13	1.502520
C7	C8	1.536405
C7	C9	1.535631
C8	C10	1.525653
C8	H28	1.092020
C8	H29	1.093986
C9	C11	1.523954
C9	H30	1.093996
C9	H31	1.090624
C10	H33	1.095430
C10	H32	1.092746
C10	C12	1.528030
C11	H35	1.091823
C11	C12	1.521008
C11	H34	1.095239
C12	H36	1.105418
C13	C14	1.328498
C14	C15	1.491961
C14	C16	1.469676
C16	C18	1.397090
C16	C19	1.391321
C17	H40	1.089505
C17	H38	1.098055
C17	H39	1.096416
C18	C23	1.499298
C18	C22	1.390279
C19	H41	1.082494
C19	C21	1.388777
C21	C24	1.389993
C21	C25	1.500870
C22	H42	1.083387
C22	C24	1.384597
C23	H44	1.091299
C23	H43	1.090916
C23	H45	1.089339
C24	H46	1.083917
C25	H48	1.089487
C25	H47	1.091259
C25	H49	1.091211
C26	C27	1.512780
C26	H51	1.088799
C26	H50	1.091207
C27	H54	1.090339
C27	H52	1.089369
C27	H53	1.089062

Total SCF energy

	Value	Units
Total Energy	-1247.52915114	Eh
Nuclear Repulsion	2639.90842172	Eh
Electronic Energy	-3887.43757285	Eh
One Electron Energy	-6947.39711175	Eh
Two Electron Energy	3059.95953890	Eh
Potential Energy	-2489.68862247	Eh
Kinetic Energy	1242.15947133	Eh
Virial Ratio	2.00432286
Dispersion correction	-0.030474816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.26362	-4.98109	0.28254
y	8.97624	-7.09602	1.88022
z	3.83509	-2.74189	1.09319
μ [Debye]			5.57468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.52915114	Eh
Final Single Point Energy	-1247.55962595
Nuclear Repulsion	2639.90842172	Eh
Dispersion correction	-0.030474816	Eh

Report data

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