Spirotetramat_CONF24_gas

Title:	Spirotetramat_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346878
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_CONF24_gas
O	5.960748	0.106869	-0.457584
O	0.110624	1.117444	1.211536
O	-0.160018	-2.777287	-1.481407
O	-1.323511	1.975729	-0.223042
O	-1.389467	2.570490	1.945376
N	1.554095	-1.418298	-0.779704
C	1.751742	-0.233288	0.019622
C	2.643264	-0.511934	1.238941
C	2.343402	0.922836	-0.799359
C	4.084238	-0.794799	0.826986
C	3.788367	0.648499	-1.199959
C	4.662394	0.361025	0.011789
C	0.330056	0.044397	0.417448
C	-0.532462	-0.862442	-0.043963
C	0.255749	-1.826354	-0.864902
C	-1.986127	-0.937487	0.115566
C	6.961618	0.142330	0.518811
C	-2.600345	-0.936081	1.372030
C	-2.767318	-1.006435	-1.040476
C	-0.948560	1.943066	1.035347
C	-4.150761	-1.026033	-0.993845
C	-3.994820	-0.948186	1.411233
C	-1.832016	-0.962245	2.663208
C	-4.757360	-0.981967	0.259971
C	-4.973486	-1.100361	-2.247207
C	-2.547297	2.664452	-0.520721
C	-2.747725	2.616100	-2.014732
H	2.233259	-1.355025	1.798570
H	2.618058	0.354939	1.905605
H	2.299577	1.838006	-0.201720
H	1.727330	1.091911	-1.684607
H	4.677853	-0.973673	1.726592
H	4.144448	-1.715895	0.237176
H	3.839154	-0.199512	-1.891048
H	4.188993	1.506719	-1.743080
H	4.664679	1.260498	0.654242
H	2.297724	-1.928707	-1.222643
H	7.920702	0.060127	0.008723
H	6.955077	1.083888	1.083669
H	6.894729	-0.680815	1.239759
H	-2.270189	-1.046690	-2.001728
H	-4.490899	-0.947033	2.374629
H	-0.848889	-1.415630	2.545525
H	-1.688584	0.035797	3.080182
H	-2.372090	-1.543249	3.410527
H	-5.838488	-0.996367	0.336462
H	-5.593506	-0.210863	-2.373661
H	-4.345836	-1.194039	-3.132381
H	-5.644313	-1.960257	-2.230824
H	-2.486462	3.693192	-0.160538
H	-3.366990	2.167538	0.002691
H	-1.933035	3.107003	-2.546571
H	-3.672284	3.133700	-2.269767
H	-2.828961	1.589901	-2.370288

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	1.403791
O1	C17	1.398694
O2	C13	1.352833
O2	C20	1.354461
O3	C15	1.207151
O4	C20	1.313468
O4	C26	1.435481
O5	C20	1.190047
N6	C7	1.442995
N6	C15	1.363624
N6	H37	1.004837
C7	C8	1.535967
C7	C13	1.502187
C7	C9	1.535387
C8	C10	1.525164
C8	H28	1.091829
C8	H29	1.093867
C9	C11	1.524357
C9	H31	1.091694
C9	H30	1.093905
C10	H33	1.095408
C10	H32	1.092550
C10	C12	1.527985
C11	C12	1.521479
C11	H35	1.091798
C11	H34	1.095128
C12	H36	1.105352
C13	C14	1.333864
C14	C15	1.491423
C14	C16	1.464317
C16	C18	1.398559
C16	C19	1.396942
C17	H38	1.089399
C17	H39	1.098016
C17	H40	1.096270
C18	C22	1.395078
C18	C23	1.502716
C19	C21	1.384367
C19	H41	1.082942
C21	C24	1.393542
C21	C25	1.501105
C22	C24	1.381308
C22	H42	1.083618
C23	H45	1.089831
C23	H43	1.089011
C23	H44	1.091113
C24	H46	1.083926
C25	H48	1.089152
C25	H49	1.090733
C25	H47	1.091614
C26	C27	1.508170
C26	H51	1.092145
C26	H50	1.091668
C27	H52	1.089751
C27	H54	1.089084
C27	H53	1.089845

Total SCF energy

	Value	Units
Total Energy	-1247.52774396	Eh
Nuclear Repulsion	2677.74954372	Eh
Electronic Energy	-3925.27728768	Eh
One Electron Energy	-7022.67296886	Eh
Two Electron Energy	3097.39568118	Eh
Potential Energy	-2489.67306121	Eh
Kinetic Energy	1242.14531725	Eh
Virial Ratio	2.00433317
Dispersion correction	-0.032277255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.98559	-6.56899	0.41660
y	4.54101	-3.51508	1.02592
z	-3.44291	3.43823	-0.00468
μ [Debye]			2.81451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.52774396	Eh
Final Single Point Energy	-1247.56002121
Nuclear Repulsion	2677.74954372	Eh
Dispersion correction	-0.032277255	Eh

Report data

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