Spirotetramat_CONF41_octanol

Title:	Spirotetramat_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346845
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_CONF41_octanol
O	5.936408	-0.004092	0.105404
O	-0.103234	0.944757	1.008830
O	0.011343	-3.078656	-1.492757
O	-1.371609	2.583602	1.511969
O	-1.415555	1.818298	-0.606303
N	1.610736	-1.629372	-0.710926
C	1.699309	-0.399979	0.046852
C	2.474357	-0.595191	1.358036
C	2.334690	0.730852	-0.775452
C	3.959140	-0.832173	1.106885
C	3.819559	0.481953	-1.021305
C	4.570849	0.299337	0.294874
C	0.241371	-0.146272	0.285246
C	-0.549406	-1.083447	-0.237811
C	0.348681	-2.066730	-0.900415
C	-2.011484	-1.198624	-0.227021
C	6.729683	1.081698	-0.304589
C	-2.743983	-1.232047	0.965144
C	-2.673503	-1.266023	-1.456039
C	-1.025793	1.801958	0.524282
C	-4.055451	-1.343567	-1.543808
C	-4.133618	-1.314964	0.869068
C	-2.106317	-1.182337	2.323130
C	-4.779688	-1.364092	-0.352465
C	-4.753852	-1.416981	-2.869109
C	-2.337066	3.623362	1.241570
C	-1.704907	4.827498	0.589039
H	2.044055	-1.431467	1.912812
H	2.350204	0.297589	1.976734
H	2.211662	1.672036	-0.232015
H	1.803269	0.836862	-1.723211
H	4.472534	-0.919864	2.067215
H	4.110815	-1.782016	0.582509
H	3.960497	-0.407097	-1.645598
H	4.223866	1.326082	-1.584806
H	4.477462	1.232355	0.875454
H	2.418721	-2.148544	-1.019417
H	6.500156	1.426601	-1.318669
H	6.635347	1.939453	0.372762
H	7.770059	0.754890	-0.292655
H	-2.089793	-1.233462	-2.368949
H	-4.720894	-1.344766	1.779720
H	-2.717798	-1.715556	3.051142
H	-1.113272	-1.630559	2.336778
H	-2.008758	-0.157458	2.687800
H	-5.861803	-1.424877	-0.380401
H	-5.184058	-2.407069	-3.035227
H	-5.574463	-0.700333	-2.929087
H	-4.073096	-1.213618	-3.695113
H	-2.730897	3.876387	2.223911
H	-3.155839	3.218772	0.644786
H	-1.326534	4.610488	-0.409480
H	-0.890439	5.226694	1.194066
H	-2.460325	5.608724	0.492993

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	1.411637
O1	C17	1.405816
O2	C13	1.353762
O2	C20	1.349331
O3	C15	1.220107
O4	C26	1.444411
O4	C20	1.306171
O5	C20	1.195995
N6	C7	1.446886
N6	C15	1.349063
N6	H37	1.008735
C7	C8	1.535582
C7	C13	1.498927
C7	C9	1.535797
C8	H29	1.093278
C8	C10	1.524407
C8	H28	1.091922
C9	H31	1.091739
C9	C11	1.525526
C9	H30	1.093749
C10	H32	1.092473
C10	H33	1.095526
C10	C12	1.521139
C11	H35	1.092498
C11	C12	1.526471
C11	H34	1.095452
C12	H36	1.102868
C13	C14	1.333122
C14	C15	1.487431
C14	C16	1.466647
C16	C18	1.399618
C16	C19	1.397604
C17	H40	1.090563
C17	H38	1.095445
C17	H39	1.097017
C18	C22	1.395418
C18	C23	1.501071
C19	C21	1.386902
C19	H41	1.084058
C21	C25	1.499859
C21	C24	1.394360
C22	H42	1.084006
C22	C24	1.382737
C23	H45	1.092190
C23	H44	1.089600
C23	H43	1.090061
C24	H46	1.084181
C25	H49	1.089526
C25	H47	1.092221
C25	H48	1.091139
C26	H51	1.090978
C26	H50	1.088172
C26	C27	1.508431
C27	H54	1.090961
C27	H52	1.089633
C27	H53	1.090309

Solvation input


CPCM Dielectric	-0.04430009Eh
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	-1247.56133057	Eh
Nuclear Repulsion	2632.18399356	Eh
Electronic Energy	-3879.74532413	Eh
One Electron Energy	-6932.77375735	Eh
Two Electron Energy	3053.02843322	Eh
Potential Energy	-2489.63495992	Eh
Kinetic Energy	1242.07362935	Eh
Virial Ratio	2.00441818
Dispersion correction	-0.029470782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.55197	-7.93904	0.61292
y	12.98268	-9.86003	3.12265
z	1.53623	-0.05225	1.48398
μ [Debye]			8.92486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.56133057	Eh
Final Single Point Energy	-1247.59080135
CPCM Dielectric	-0.04430009	Eh
Nuclear Repulsion	2632.18399356	Eh
Dispersion correction	-0.029470782	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License