Spirotetramat_CONF12_octanol

Title:	Spirotetramat_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346856
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_CONF12_octanol
O	5.997206	0.014928	-0.128325
O	0.013598	1.329783	-0.658618
O	-0.015734	-3.332801	0.175708
O	-1.389413	1.538667	1.026245
O	-1.505979	2.921468	-0.744264
N	1.622581	-1.725581	0.096853
C	1.752554	-0.313962	-0.197383
C	2.406073	0.457137	0.956942
C	2.533428	-0.079038	-1.498993
C	3.885071	0.114984	1.101073
C	4.010763	-0.417259	-1.340416
C	4.634914	0.374616	-0.202183
C	0.306281	0.047929	-0.343576
C	-0.513075	-0.994569	-0.194929
C	0.348854	-2.174652	0.053313
C	-1.976383	-1.014936	-0.306144
C	6.797053	0.899470	0.615648
C	-2.784793	-1.378582	0.780928
C	-2.557257	-0.584768	-1.495853
C	-1.042828	1.995967	-0.145091
C	-3.938521	-0.504701	-1.653962
C	-4.162452	-1.305512	0.614008
C	-2.205625	-1.791357	2.101007
C	-4.733286	-0.878595	-0.577778
C	-4.529673	-0.020616	-2.944090
C	-2.565456	2.097316	1.651713
C	-2.260162	3.381320	2.381403
H	1.871996	0.245134	1.885524
H	2.302271	1.528934	0.765889
H	2.433866	0.971030	-1.786204
H	2.088497	-0.673318	-2.299980
H	4.300207	0.714213	1.914816
H	4.010736	-0.934352	1.389540
H	4.140977	-1.489331	-1.155814
H	4.529411	-0.196574	-2.276269
H	4.549734	1.448286	-0.440283
H	2.411986	-2.352817	0.134142
H	6.708089	1.933081	0.258900
H	6.569165	0.892010	1.686992
H	7.835427	0.588757	0.494531
H	-1.914087	-0.307952	-2.324636
H	-4.808033	-1.574070	1.442167
H	-1.345039	-1.180602	2.380069
H	-2.946960	-1.701143	2.894924
H	-1.871353	-2.830109	2.091266
H	-5.812586	-0.827836	-0.662158
H	-4.167951	0.978027	-3.196103
H	-4.263764	-0.674466	-3.776647
H	-5.617184	0.024803	-2.894092
H	-2.889159	1.324511	2.346069
H	-3.348789	2.227331	0.903880
H	-1.955889	4.182352	1.708462
H	-1.481086	3.236408	3.130236
H	-3.161122	3.710370	2.900682

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	C17	1.405584
O1	C12	1.410911
O2	C13	1.352059
O2	C20	1.350388
O3	C15	1.220334
O4	C26	1.444429
O4	C20	1.304328
O5	C20	1.195855
N6	C7	1.447804
N6	H37	1.008948
N6	C15	1.351274
C7	C9	1.535950
C7	C13	1.498013
C7	C8	1.534323
C8	C10	1.524886
C8	H29	1.093629
C8	H28	1.091993
C9	C11	1.523830
C9	H31	1.092114
C9	H30	1.093181
C10	H32	1.092516
C10	C12	1.525827
C10	H33	1.095496
C11	H35	1.092483
C11	H34	1.095615
C11	C12	1.520594
C12	H36	1.103048
C13	C14	1.334257
C14	C15	1.482276
C14	C16	1.467670
C16	C19	1.392073
C16	C18	1.402673
C17	H39	1.095339
C17	H38	1.097058
C17	H40	1.090611
C18	C22	1.389657
C18	C23	1.499476
C19	H41	1.084977
C19	C21	1.392587
C21	C24	1.389108
C21	C25	1.499410
C22	H42	1.083857
C22	C24	1.388691
C23	H43	1.091561
C23	H45	1.091255
C23	H44	1.089963
C24	H46	1.083783
C25	H49	1.089607
C25	H47	1.091623
C25	H48	1.091503
C26	C27	1.508084
C26	H50	1.088183
C26	H51	1.090765
C27	H52	1.089534
C27	H53	1.090280
C27	H54	1.090712

Solvation input


CPCM Dielectric	-0.04169758Eh
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	-1247.55856803	Eh
Nuclear Repulsion	2668.31832807	Eh
Electronic Energy	-3915.87689610	Eh
One Electron Energy	-7004.13549145	Eh
Two Electron Energy	3088.25859535	Eh
Potential Energy	-2489.65279783	Eh
Kinetic Energy	1242.09422980	Eh
Virial Ratio	2.00439929
Dispersion correction	-0.031558959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.62741	-7.07360	0.55381
y	8.74320	-6.75331	1.98989
z	7.32415	-5.99079	1.33336
μ [Debye]			6.24901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55856803	Eh
Final Single Point Energy	-1247.59012699
CPCM Dielectric	-0.04169758	Eh
Nuclear Repulsion	2668.31832807	Eh
Dispersion correction	-0.031558959	Eh

Report data

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