Spirotetramat_CONF17_gas

Title:	Spirotetramat_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346881
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_CONF17_gas
O	6.039238	0.052256	-0.303442
O	0.043540	1.104612	0.918163
O	-0.004620	-2.977420	-1.469883
O	-1.425355	2.616786	1.317163
O	-1.059640	2.021912	-0.824409
N	1.668731	-1.604883	-0.690931
C	1.812666	-0.327226	-0.031385
C	2.633954	-0.435614	1.261247
C	2.436933	0.729258	-0.956116
C	4.103039	-0.729593	0.974084
C	3.906323	0.435259	-1.235924
C	4.709379	0.327780	0.052080
C	0.369430	-0.025949	0.243637
C	-0.462245	-0.962896	-0.202984
C	0.373023	-1.995473	-0.879469
C	-1.924806	-0.992819	-0.117655
C	6.974462	0.215714	0.723702
C	-2.586022	-0.984611	1.117915
C	-2.656599	-1.007148	-1.300771
C	-0.863310	1.932738	0.347069
C	-4.044622	-0.982297	-1.304653
C	-3.976568	-0.967537	1.106691
C	-1.854971	-1.009307	2.429521
C	-4.695187	-0.957518	-0.076969
C	-4.805106	-0.985000	-2.598384
C	-2.485918	3.509894	0.946015
C	-3.787401	2.772401	0.725712
H	2.206365	-1.214190	1.895909
H	2.551227	0.506040	1.811891
H	2.350542	1.710677	-0.480579
H	1.867310	0.778651	-1.885505
H	4.643174	-0.776109	1.922719
H	4.213731	-1.716405	0.511977
H	4.012488	-0.495094	-1.804083
H	4.326324	1.223143	-1.864277
H	4.655267	1.301415	0.572709
H	2.432240	-2.103589	-1.113533
H	6.903075	1.204953	1.194860
H	6.886757	-0.538473	1.514545
H	7.966401	0.121681	0.283073
H	-2.122113	-1.023982	-2.242637
H	-4.510288	-0.970168	2.049949
H	-2.476093	-1.455855	3.205479
H	-0.933280	-1.587436	2.372902
H	-1.589107	-0.006095	2.767153
H	-5.778147	-0.942519	-0.043150
H	-5.881354	-0.971268	-2.431019
H	-4.555426	-0.115955	-3.208863
H	-4.575051	-1.871386	-3.190867
H	-2.201080	4.083277	0.062895
H	-2.563632	4.197587	1.786406
H	-4.074653	2.203553	1.608850
H	-3.732436	2.086354	-0.117919
H	-4.577825	3.494790	0.519625

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	1.403864
O1	C17	1.398709
O2	C13	1.356229
O2	C20	1.354370
O3	C15	1.206409
O4	C26	1.435335
O4	C20	1.313354
O5	C20	1.191158
N6	C7	1.445035
N6	C15	1.366370
N6	H37	1.005110
C7	C13	1.499778
C7	C8	1.535304
C7	C9	1.536553
C8	C10	1.525483
C8	H28	1.091700
C8	H29	1.093967
C9	C11	1.524413
C9	H31	1.091180
C9	H30	1.093975
C10	H33	1.095260
C10	H32	1.092620
C10	C12	1.528325
C11	H35	1.091783
C11	C12	1.521645
C11	H34	1.095277
C12	H36	1.105417
C13	C14	1.330046
C14	C15	1.490476
C14	C16	1.465354
C16	C18	1.401395
C16	C19	1.391219
C17	H40	1.089467
C17	H38	1.098035
C17	H39	1.096322
C18	C22	1.390696
C18	C23	1.501784
C19	C21	1.388251
C19	H41	1.083084
C21	C24	1.389625
C21	C25	1.500694
C22	C24	1.384762
C22	H42	1.083789
C23	H43	1.089637
C23	H44	1.089474
C23	H45	1.091381
C24	H46	1.083592
C25	H47	1.089270
C25	H49	1.090707
C25	H48	1.090992
C26	C27	1.512047
C26	H51	1.088677
C26	H50	1.090780
C27	H54	1.090453
C27	H52	1.089052
C27	H53	1.088758

Total SCF energy

	Value	Units
Total Energy	-1247.52871100	Eh
Nuclear Repulsion	2662.39179350	Eh
Electronic Energy	-3909.92050450	Eh
One Electron Energy	-6992.42989797	Eh
Two Electron Energy	3082.50939348	Eh
Potential Energy	-2489.68843205	Eh
Kinetic Energy	1242.15972105	Eh
Virial Ratio	2.00432230
Dispersion correction	-0.031840487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.87136	-4.61365	0.25771
y	6.68322	-5.03443	1.64879
z	4.99943	-3.74812	1.25131
μ [Debye]			5.30177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.528711	Eh
Final Single Point Energy	-1247.56055148
Nuclear Repulsion	2662.3917935	Eh
Dispersion correction	-0.031840487	Eh

Report data

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