Spirotetramat_CONF110_octanol

Title:	Spirotetramat_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346857
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_CONF110_octanol
O	5.843683	0.242206	-0.055090
O	-0.315818	1.036006	0.686431
O	0.083386	-3.320726	-1.107807
O	-1.239649	2.958192	0.676834
O	-0.706844	2.029252	-1.300925
N	1.605275	-1.690126	-0.558255
C	1.625185	-0.332365	-0.053888
C	2.350380	-0.244257	1.298036
C	2.273442	0.632402	-1.056671
C	3.847957	-0.491633	1.152266
C	3.771693	0.385362	-1.190080
C	4.469654	0.483862	0.157004
C	0.150082	-0.107335	0.109529
C	-0.581890	-1.167625	-0.222792
C	0.368863	-2.211569	-0.687703
C	-2.038760	-1.344987	-0.150151
C	6.680476	0.650225	0.997881
C	-2.601457	-2.213840	0.792088
C	-2.858616	-0.624443	-1.016055
C	-0.760046	2.027156	-0.103149
C	-4.243633	-0.735916	-0.977767
C	-3.988732	-2.326674	0.821594
C	-1.756107	-2.989796	1.756697
C	-4.796749	-1.604398	-0.041652
C	-5.110720	0.042956	-1.920761
C	-1.815609	4.118688	0.039961
C	-2.304532	5.037634	1.127024
H	1.911773	-0.962554	1.994163
H	2.187816	0.751635	1.719525
H	2.112891	1.657710	-0.712726
H	1.784033	0.535967	-2.027047
H	4.312217	-0.392526	2.136162
H	4.035536	-1.517938	0.818993
H	3.959594	-0.600278	-1.629316
H	4.192026	1.120023	-1.880769
H	4.330956	1.507217	0.544345
H	2.435211	-2.183706	-0.850482
H	7.712249	0.523769	0.668582
H	6.532329	1.706280	1.255229
H	6.546163	0.059601	1.910506
H	-2.402556	0.033350	-1.745546
H	-4.447873	-2.988200	1.546738
H	-2.366233	-3.419074	2.550027
H	-1.236907	-3.814479	1.266272
H	-0.995311	-2.364891	2.226373
H	-5.873246	-1.716277	0.019851
H	-5.937807	0.524934	-1.397687
H	-4.545226	0.818522	-2.436458
H	-5.549330	-0.603987	-2.683327
H	-2.635778	3.800542	-0.605860
H	-1.058200	4.605190	-0.576742
H	-1.490241	5.374170	1.768543
H	-3.066218	4.562804	1.745214
H	-2.751485	5.918682	0.666633

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	1.411147
O1	C17	1.405507
O2	C13	1.362757
O2	C20	1.342815
O3	C15	1.219924
O4	C20	1.305841
O4	C26	1.443637
O5	C20	1.198959
N6	C7	1.448550
N6	C15	1.348100
N6	H37	1.008866
C7	C13	1.501090
C7	C8	1.536675
C7	C9	1.535118
C8	C10	1.524854
C8	H28	1.092209
C8	H29	1.093563
C9	C11	1.524330
C9	H30	1.093312
C9	H31	1.091078
C10	H33	1.095244
C10	H32	1.092433
C10	C12	1.525990
C11	H35	1.092455
C11	C12	1.520358
C11	H34	1.095318
C12	H36	1.102962
C13	C14	1.330577
C14	C15	1.486571
C14	C16	1.469423
C16	C18	1.399767
C16	C19	1.393247
C17	H39	1.097009
C17	H38	1.090406
C17	H40	1.095336
C18	C23	1.499065
C18	C22	1.392169
C19	H41	1.082977
C19	C21	1.390023
C21	C24	1.391585
C21	C25	1.499240
C22	H42	1.083633
C22	C24	1.385557
C23	H45	1.090831
C23	H44	1.090957
C23	H43	1.088993
C24	H46	1.084041
C25	H47	1.090863
C25	H48	1.089601
C25	H49	1.091980
C26	C27	1.505063
C26	H50	1.091320
C26	H51	1.091181
C27	H54	1.089941
C27	H53	1.089857
C27	H52	1.089896

Solvation input


CPCM Dielectric	-0.04232628Eh
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	-1247.56135834	Eh
Nuclear Repulsion	2612.71950978	Eh
Electronic Energy	-3860.28086812	Eh
One Electron Energy	-6893.58366699	Eh
Two Electron Energy	3033.30279887	Eh
Potential Energy	-2489.65463381	Eh
Kinetic Energy	1242.09327547	Eh
Virial Ratio	2.00440231
Dispersion correction	-0.028719718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.21790	-6.71796	0.49995
y	12.15391	-9.19119	2.96272
z	6.50206	-4.78600	1.71607
μ [Debye]			8.79497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.56135834	Eh
Final Single Point Energy	-1247.59007805
CPCM Dielectric	-0.04232628	Eh
Nuclear Repulsion	2612.71950978	Eh
Dispersion correction	-0.028719718	Eh

Report data

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