Spirotetramat_CONF11_octanol

Title:	Spirotetramat_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346858
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_CONF11_octanol
O	5.984120	0.086433	0.284929
O	0.023040	1.366813	-0.559482
O	-0.002623	-3.310155	0.186520
O	-1.438420	1.540839	1.078938
O	-1.512870	2.940389	-0.681021
N	1.626515	-1.691617	0.194230
C	1.756991	-0.274124	-0.069843
C	2.371517	0.479389	1.116880
C	2.576579	-0.012861	-1.342207
C	3.846482	0.141931	1.299051
C	4.048509	-0.358191	-1.144850
C	4.636637	0.418463	0.029434
C	0.313612	0.081539	-0.255608
C	-0.503337	-0.968409	-0.155151
C	0.357744	-2.147383	0.100692
C	-1.961170	-1.001389	-0.321780
C	6.897495	0.578194	-0.664054
C	-2.805815	-1.390959	0.727953
C	-2.501674	-0.564553	-1.527777
C	-1.057829	2.014860	-0.075550
C	-3.876981	-0.504251	-1.739199
C	-4.176905	-1.335266	0.508797
C	-2.271850	-1.814772	2.063372
C	-4.707393	-0.902939	-0.699613
C	-4.425178	-0.016449	-3.046810
C	-2.643930	2.075420	1.667739
C	-2.383924	3.357191	2.418737
H	1.811537	0.247630	2.025212
H	2.267448	1.553733	0.941658
H	2.487257	1.043421	-1.610241
H	2.156128	-0.588747	-2.169298
H	4.248737	0.736239	2.122891
H	3.964640	-0.909500	1.582672
H	4.173335	-1.432241	-0.968618
H	4.582355	-0.131438	-2.070526
H	4.560247	1.494996	-0.199060
H	2.417714	-2.315234	0.247500
H	6.791721	1.659621	-0.815513
H	7.902747	0.386812	-0.286901
H	6.809656	0.091426	-1.641302
H	-1.831256	-0.268217	-2.327708
H	-4.850162	-1.624550	1.307423
H	-3.041818	-1.738289	2.830865
H	-1.930900	-2.851161	2.054245
H	-1.426216	-1.202022	2.380233
H	-5.783233	-0.867344	-0.825637
H	-4.071903	0.990884	-3.274426
H	-4.114771	-0.656828	-3.874486
H	-5.514427	0.008634	-3.039691
H	-2.978774	1.291380	2.343939
H	-3.402795	2.199540	0.894266
H	-2.072258	4.169726	1.763465
H	-1.626647	3.218592	3.190749
H	-3.306515	3.665506	2.911953

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	1.411110
O1	C17	1.405934
O2	C13	1.352295
O2	C20	1.349975
O3	C15	1.220356
O4	C26	1.444201
O4	C20	1.304756
O5	C20	1.195935
N6	C7	1.447772
N6	H37	1.008827
N6	C15	1.351389
C7	C9	1.535869
C7	C13	1.498115
C7	C8	1.534189
C8	C10	1.524003
C8	H29	1.093503
C8	H28	1.091951
C9	C11	1.524723
C9	H31	1.092018
C9	H30	1.093413
C10	C12	1.520770
C10	H32	1.092577
C10	H33	1.095404
C11	H35	1.092376
C11	H34	1.095547
C11	C12	1.525788
C12	H36	1.103163
C13	C14	1.334124
C14	C15	1.482193
C14	C16	1.467695
C16	C19	1.391905
C16	C18	1.402544
C17	H40	1.095296
C17	H38	1.097093
C17	H39	1.090598
C18	C22	1.389611
C18	C23	1.499360
C19	H41	1.084972
C19	C21	1.392769
C21	C24	1.388984
C21	C25	1.499439
C22	H42	1.083865
C22	C24	1.388733
C23	H45	1.091311
C23	H44	1.091069
C23	H43	1.089838
C24	H46	1.083781
C25	H49	1.089561
C25	H47	1.091482
C25	H48	1.091552
C26	C27	1.508157
C26	H50	1.088157
C26	H51	1.090661
C27	H52	1.089371
C27	H53	1.090266
C27	H54	1.090639

Solvation input


CPCM Dielectric	-0.04166481Eh
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	-1247.55868457	Eh
Nuclear Repulsion	2666.74843381	Eh
Electronic Energy	-3914.30711838	Eh
One Electron Energy	-7001.02525714	Eh
Two Electron Energy	3086.71813876	Eh
Potential Energy	-2489.65324058	Eh
Kinetic Energy	1242.09455601	Eh
Virial Ratio	2.00439912
Dispersion correction	-0.031514422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.65045	-7.08065	0.56980
y	7.64430	-5.86853	1.77577
z	3.42823	-2.91782	0.51041
μ [Debye]			4.91466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55868457	Eh
Final Single Point Energy	-1247.59019899
CPCM Dielectric	-0.04166481	Eh
Nuclear Repulsion	2666.74843381	Eh
Dispersion correction	-0.031514422	Eh

Report data

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