Spirotetramat_CONF61_octanol

Title:	Spirotetramat_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346841
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_CONF61_octanol
O	5.954048	-0.033370	0.165390
O	-0.071614	1.036113	0.856553
O	0.017786	-3.158847	-1.350990
O	-1.235801	2.781909	1.229151
O	-1.401255	1.814657	-0.795300
N	1.624211	-1.677535	-0.647777
C	1.715217	-0.398993	0.020896
C	2.455681	-0.508194	1.361807
C	2.384776	0.661135	-0.865908
C	3.942652	-0.777937	1.165810
C	3.872291	0.380974	-1.052923
C	4.585836	0.289239	0.293212
C	0.257021	-0.106916	0.209173
C	-0.537802	-1.067161	-0.262748
C	0.359324	-2.108951	-0.832102
C	-2.000216	-1.178810	-0.275005
C	6.761763	1.014127	-0.310443
C	-2.754665	-1.168050	0.906703
C	-2.636154	-1.307837	-1.508281
C	-0.969310	1.884182	0.317805
C	-4.018161	-1.403851	-1.617546
C	-4.138149	-1.274348	0.790779
C	-2.130661	-1.051774	2.266634
C	-4.762059	-1.384608	-0.442085
C	-4.672488	-1.511832	-2.962870
C	-2.198009	3.802137	0.887596
C	-2.256804	4.773141	2.036339
H	2.000527	-1.296398	1.965063
H	2.328581	0.429180	1.909850
H	2.256992	1.642259	-0.399677
H	1.879012	0.699232	-1.832803
H	4.431331	-0.804043	2.142625
H	4.097023	-1.763386	0.712569
H	4.018866	-0.553961	-1.604525
H	4.300198	1.176858	-1.666818
H	4.483066	1.261796	0.803305
H	2.429652	-2.230604	-0.898090
H	6.563579	1.271701	-1.356471
H	6.647747	1.926081	0.288654
H	7.800616	0.690415	-0.238675
H	-2.035118	-1.311619	-2.410818
H	-4.742584	-1.276257	1.690478
H	-2.777386	-1.493962	3.024442
H	-1.164689	-1.553127	2.325022
H	-1.975267	-0.009819	2.555084
H	-5.842048	-1.463943	-0.487262
H	-4.535709	-0.598087	-3.544672
H	-4.249021	-2.328403	-3.549697
H	-5.744283	-1.687138	-2.874471
H	-3.167645	3.330332	0.717454
H	-1.890037	4.301298	-0.032548
H	-1.298053	5.266981	2.196322
H	-2.559979	4.286524	2.963769
H	-2.993844	5.543111	1.808390

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	1.411531
O1	C17	1.405728
O2	C13	1.354111
O2	C20	1.347341
O3	C15	1.219908
O4	C20	1.306707
O4	C26	1.443388
O5	C20	1.195999
N6	C7	1.445709
N6	C15	1.349087
N6	H37	1.008602
C7	C8	1.535661
C7	C13	1.499031
C7	C9	1.535774
C8	C10	1.523896
C8	H28	1.091947
C8	H29	1.093241
C9	C11	1.525177
C9	H31	1.091849
C9	H30	1.093757
C10	C12	1.521176
C10	H32	1.092546
C10	H33	1.095613
C11	C12	1.526316
C11	H35	1.092430
C11	H34	1.095378
C12	H36	1.103007
C13	C14	1.332863
C14	C15	1.488061
C14	C16	1.466721
C16	C18	1.402050
C16	C19	1.393569
C17	H39	1.097077
C17	H40	1.090484
C17	H38	1.095352
C18	C23	1.500771
C18	C22	1.392396
C19	C21	1.389641
C19	H41	1.084358
C21	C25	1.499900
C21	C24	1.391209
C22	H42	1.083884
C22	C24	1.386137
C23	H45	1.092255
C23	H43	1.089980
C23	H44	1.089893
C24	H46	1.083841
C25	H49	1.089629
C25	H48	1.091090
C25	H47	1.091848
C26	H51	1.091180
C26	H50	1.091669
C26	C27	1.505296
C27	H54	1.089974
C27	H53	1.090338
C27	H52	1.090264

Solvation input


CPCM Dielectric	-0.04477334Eh
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	-1247.56216097	Eh
Nuclear Repulsion	2621.08135932	Eh
Electronic Energy	-3868.64352030	Eh
One Electron Energy	-6910.47212460	Eh
Two Electron Energy	3041.82860430	Eh
Potential Energy	-2489.64483398	Eh
Kinetic Energy	1242.08267301	Eh
Virial Ratio	2.00441153
Dispersion correction	-0.029003226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.64929	-6.95009	0.69920
y	12.66694	-9.46969	3.19726
z	4.05553	-2.72915	1.32638
μ [Debye]			8.97604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.56216097	Eh
Final Single Point Energy	-1247.5911642
CPCM Dielectric	-0.04477334	Eh
Nuclear Repulsion	2621.08135932	Eh
Dispersion correction	-0.029003226	Eh

Report data

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