Tebufenozide_CONF42_octanol

Title:	Tebufenozide_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344438
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H28N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Tebufenozide_CONF42_octanol
O	-3.390469	-1.702966	0.211109
O	-1.046428	0.957705	-1.965888
N	-2.514622	0.397051	0.245769
N	-1.328127	1.080765	0.263347
C	-3.800640	1.148712	0.140302
C	-4.536589	0.774833	-1.146740
C	-4.662514	0.858859	1.369790
C	-3.498643	2.643846	0.109008
C	-2.427846	-0.962892	0.284767
C	-1.038949	-1.510762	0.448896
C	-0.564910	1.143563	-0.862170
C	-0.470633	-1.570431	1.718708
C	-0.334178	-1.961152	-0.655224
C	0.891085	1.383227	-0.671893
C	0.816765	-2.061643	1.888637
C	0.970598	-2.434799	-0.510591
C	1.526623	-2.475546	0.760740
C	1.533847	1.280821	0.561891
C	1.669322	1.584999	-1.811664
C	3.694855	1.536637	-0.493158
C	1.447334	-2.131020	3.247424
C	1.760348	-2.842520	-1.718163
C	2.913469	1.359682	0.645416
C	3.047290	1.663697	-1.720738
C	5.192655	1.506893	-0.406748
C	5.725941	0.079374	-0.519171
H	-4.866434	-0.261555	-1.156420
H	-5.423081	1.402159	-1.250985
H	-3.906637	0.942102	-2.020705
H	-5.573865	1.457198	1.326760
H	-4.135476	1.124838	2.287941
H	-4.962662	-0.184764	1.438168
H	-4.447989	3.178535	0.062808
H	-2.977101	2.985792	1.003468
H	-2.917899	2.937290	-0.765917
H	-0.930254	1.251892	1.173945
H	-1.030586	-1.219490	2.578795
H	-0.782105	-1.918092	-1.641441
H	2.542224	-2.838020	0.881555
H	0.987304	1.115551	1.480564
H	1.196197	1.665948	-2.781200
H	0.819176	-1.666831	4.007144
H	1.621738	-3.165192	3.550781
H	2.415760	-1.627930	3.261694
H	1.196543	-3.524054	-2.356618
H	2.015343	-1.972210	-2.327206
H	2.692615	-3.334830	-1.443213
H	3.389667	1.263605	1.614042
H	3.631298	1.809794	-2.621806
H	5.622990	2.119836	-1.201529
H	5.517786	1.942069	0.540682
H	6.814570	0.063734	-0.450939
H	5.444920	-0.374044	-1.470992
H	5.333362	-0.554007	0.278069

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	C9	1.216461
O2	C11	1.218440
N3	C9	1.363267
N3	N4	1.369505
N3	C5	1.493305
N4	H36	1.008353
N4	C11	1.361335
C5	C7	1.529210
C5	C8	1.525650
C5	C6	1.529014
C6	H27	1.087654
C6	H28	1.090996
C6	H29	1.090245
C7	H31	1.091565
C7	H30	1.091065
C7	H32	1.088078
C8	H34	1.090409
C8	H35	1.090352
C8	H33	1.090543
C9	C10	1.502044
C10	C12	1.392468
C10	C13	1.385148
C11	C14	1.487806
C12	C15	1.388365
C12	H37	1.084646
C13	H38	1.084028
C13	C16	1.395600
C14	C19	1.394791
C14	C18	1.394938
C15	C17	1.395480
C15	C21	1.499577
C16	C22	1.499390
C16	C17	1.388203
C17	H39	1.085094
C18	C23	1.384396
C18	H40	1.081658
C19	C24	1.383205
C19	H41	1.081850
C20	C25	1.500585
C20	C24	1.393714
C20	C23	1.392203
C21	H44	1.091399
C21	H43	1.091766
C21	H42	1.089600
C22	H46	1.092426
C22	H45	1.090866
C22	H47	1.089536
C23	H48	1.083620
C24	H49	1.083667
C25	C26	1.528019
C25	H51	1.092114
C25	H50	1.092046
C26	H52	1.090877
C26	H53	1.091111
C26	H54	1.091275

Solvation input


CPCM Dielectric	-0.03823596Eh
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	-1115.29933631	Eh
Nuclear Repulsion	2456.21399274	Eh
Electronic Energy	-3571.51332905	Eh
One Electron Energy	-6396.99753310	Eh
Two Electron Energy	2825.48420405	Eh
Potential Energy	-2225.50226521	Eh
Kinetic Energy	1110.20292890	Eh
Virial Ratio	2.00459052
Dispersion correction	-0.032581392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.40837	-5.71566	2.69271
y	2.48598	-0.93615	1.54983
z	4.39856	-2.51239	1.88618
μ [Debye]			9.23842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.29933631	Eh
Final Single Point Energy	-1115.3319177
CPCM Dielectric	-0.03823596	Eh
Nuclear Repulsion	2456.21399274	Eh
Dispersion correction	-0.032581392	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License