Spirotetramat_CONF30_octanol

Title:	Spirotetramat_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346846
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_CONF30_octanol
O	5.961517	-0.067459	-0.016892
O	0.010275	1.025259	1.181691
O	-0.102346	-2.957660	-1.389544
O	-1.373704	1.828412	-0.332964
O	-1.342011	2.661846	1.755088
N	1.564854	-1.549008	-0.677633
C	1.718060	-0.339684	0.102182
C	2.543090	-0.588633	1.373752
C	2.348422	0.793769	-0.718558
C	4.006357	-0.865536	1.049980
C	3.814056	0.511200	-1.033613
C	4.615673	0.270224	0.242609
C	0.279581	-0.059687	0.417899
C	-0.553690	-0.982959	-0.063880
C	0.287065	-1.963963	-0.797812
C	-2.013157	-1.081847	0.033941
C	6.770178	1.007599	-0.424950
C	-2.671267	-1.127160	1.269035
C	-2.749593	-1.115538	-1.152092
C	-0.970728	1.905980	0.904609
C	-4.136540	-1.165589	-1.155885
C	-4.064731	-1.181885	1.257381
C	-1.947647	-1.121472	2.584229
C	-4.785962	-1.193670	0.076422
C	-4.906123	-1.211550	-2.441931
C	-2.474627	2.668413	-0.744428
C	-2.024904	4.068318	-1.078578
H	2.110128	-1.423802	1.928310
H	2.476696	0.292626	2.017523
H	2.273700	1.723734	-0.147943
H	1.781689	0.937978	-1.640555
H	4.559417	-0.997713	1.982741
H	4.102864	-1.803424	0.492515
H	3.902030	-0.363371	-1.687418
H	4.218492	1.359142	-1.591115
H	4.576674	1.188430	0.852269
H	2.343953	-2.074447	-1.044070
H	6.502819	1.399772	-1.412217
H	6.738657	1.840257	0.288537
H	7.797993	0.646880	-0.478104
H	-2.222623	-1.075137	-2.098710
H	-4.596424	-1.218106	2.201191
H	-0.958175	-1.573000	2.518817
H	-1.821609	-0.109488	2.975325
H	-2.513424	-1.676285	3.332884
H	-5.868636	-1.230000	0.114212
H	-5.103277	-2.241932	-2.746712
H	-5.871954	-0.714174	-2.349885
H	-4.359040	-0.734545	-3.255153
H	-3.246303	2.659395	0.026325
H	-2.872542	2.167543	-1.624652
H	-1.255975	4.064521	-1.851542
H	-1.646608	4.604101	-0.208811
H	-2.879391	4.626263	-1.463958

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	1.411618
O1	C17	1.405772
O2	C13	1.353888
O2	C20	1.347149
O3	C15	1.220337
O4	C26	1.444623
O4	C20	1.303838
O5	C20	1.196871
N6	C7	1.447083
N6	H37	1.008641
N6	C15	1.348842
C7	C8	1.536080
C7	C13	1.499099
C7	C9	1.534824
C8	C10	1.524026
C8	H28	1.092016
C8	H29	1.093374
C9	H31	1.091815
C9	C11	1.525512
C9	H30	1.093627
C10	C12	1.520876
C10	H32	1.092424
C10	H33	1.095315
C11	C12	1.526238
C11	H35	1.092421
C11	H34	1.095479
C12	H36	1.102864
C13	C14	1.333748
C14	C15	1.485898
C14	C16	1.466080
C16	C19	1.396477
C16	C18	1.400221
C17	H39	1.096985
C17	H38	1.095434
C17	H40	1.090572
C18	C22	1.394587
C18	C23	1.501131
C19	H41	1.084166
C19	C21	1.387855
C21	C25	1.499428
C21	C24	1.393240
C22	H42	1.083876
C22	C24	1.383827
C23	H45	1.090140
C23	H43	1.089592
C23	H44	1.092224
C24	H46	1.083942
C25	H47	1.092451
C25	H48	1.090268
C25	H49	1.090029
C26	H50	1.090699
C26	H51	1.088118
C26	C27	1.507860
C27	H52	1.090293
C27	H54	1.090857
C27	H53	1.089342

Solvation input


CPCM Dielectric	-0.04296871Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1247.55870126	Eh
Nuclear Repulsion	2660.15929229	Eh
Electronic Energy	-3907.71799355	Eh
One Electron Energy	-6987.82829056	Eh
Two Electron Energy	3080.11029701	Eh
Potential Energy	-2489.64205925	Eh
Kinetic Energy	1242.08335799	Eh
Virial Ratio	2.00440819
Dispersion correction	-0.030975162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.88700	-7.32242	0.56458
y	9.99556	-7.79535	2.20022
z	-4.63382	4.04570	-0.58812
μ [Debye]			5.96407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55870126	Eh
Final Single Point Energy	-1247.58967643
CPCM Dielectric	-0.04296871	Eh
Nuclear Repulsion	2660.15929229	Eh
Dispersion correction	-0.030975162	Eh

Report data

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