Tebufenozide_CONF20_octanol

Title:	Tebufenozide_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344454
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_CONF20_octanol
O	-3.370664	-1.678858	-0.260307
O	-0.984583	1.169775	-1.859776
N	-2.504520	0.363221	0.240169
N	-1.321870	1.041942	0.368696
C	-3.793985	1.117809	0.259526
C	-3.497466	2.587857	0.541475
C	-4.500175	1.019090	-1.093732
C	-4.682952	0.580383	1.381801
C	-2.409814	-0.975652	-0.009733
C	-1.023584	-1.552640	0.030702
C	-0.541360	1.249935	-0.729001
C	-0.466619	-2.028131	-1.149583
C	-0.304848	-1.620985	1.218484
C	0.900420	1.479480	-0.447372
C	0.827850	-2.540269	-1.160784
C	0.987383	-2.136218	1.233233
C	1.539176	-2.580678	0.035009
C	1.388516	1.951192	0.770320
C	1.808366	1.094353	-1.431767
C	3.664954	1.576676	0.039951
C	1.443843	-3.042163	-2.433021
C	1.787833	-2.148447	2.501937
C	2.753237	2.002686	1.003416
C	3.169690	1.136107	-1.185458
C	5.135323	1.525409	0.336551
C	5.542364	0.157406	0.880011
H	-2.984713	2.738827	1.492271
H	-2.908064	3.055123	-0.247894
H	-4.447610	3.120481	0.595997
H	-4.843627	0.011401	-1.317944
H	-3.845664	1.345921	-1.902133
H	-5.376413	1.669648	-1.092421
H	-4.964759	-0.460330	1.234651
H	-4.186756	0.667683	2.350013
H	-5.603289	1.164303	1.428950
H	-0.897758	1.010837	1.284639
H	-1.030300	-1.975721	-2.074002
H	-0.744652	-1.256471	2.141204
H	2.553813	-2.965583	0.032391
H	0.719606	2.301599	1.547434
H	1.450754	0.733494	-2.387276
H	1.334870	-4.125841	-2.523200
H	0.975569	-2.594731	-3.309801
H	2.511171	-2.822904	-2.473946
H	2.264182	-1.179001	2.668052
H	1.163177	-2.351845	3.371952
H	2.579495	-2.896696	2.472970
H	3.114559	2.373042	1.955610
H	3.857711	0.810844	-1.957004
H	5.704084	1.738933	-0.571103
H	5.396157	2.298325	1.062388
H	5.017043	-0.072302	1.808544
H	6.612897	0.122613	1.086548
H	5.315237	-0.636098	0.166035

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	1.216766
O2	C11	1.217179
N3	C9	1.365284
N3	C5	1.494155
N3	N4	1.369614
N4	H36	1.009847
N4	C11	1.362863
C5	C6	1.525929
C5	C7	1.529626
C5	C8	1.529245
C6	H27	1.090743
C6	H29	1.090612
C6	H28	1.090337
C7	H31	1.090282
C7	H32	1.091339
C7	H30	1.087965
C8	H34	1.091451
C8	H33	1.088187
C8	H35	1.090966
C9	C10	1.502060
C10	C13	1.389992
C10	C12	1.389019
C11	C14	1.486854
C12	H37	1.083990
C12	C15	1.392143
C13	H38	1.085224
C13	C16	1.391238
C14	C19	1.393457
C14	C18	1.394103
C15	C17	1.391955
C15	C21	1.499977
C16	C22	1.500160
C16	C17	1.392035
C17	H39	1.085194
C18	C23	1.385442
C18	H40	1.083574
C19	C24	1.384057
C19	H41	1.082175
C20	C25	1.500861
C20	C24	1.393203
C20	C23	1.393190
C21	H43	1.090055
C21	H42	1.092870
C21	H44	1.090385
C22	H45	1.092853
C22	H46	1.090180
C22	H47	1.089699
C23	H48	1.083693
C24	H49	1.083721
C25	H51	1.091912
C25	C26	1.527240
C25	H50	1.092208
C26	H53	1.090829
C26	H54	1.091328
C26	H52	1.091284

Solvation input


CPCM Dielectric	-0.03927017Eh
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	-1115.29960768	Eh
Nuclear Repulsion	2460.95051797	Eh
Electronic Energy	-3576.25012566	Eh
One Electron Energy	-6406.52572785	Eh
Two Electron Energy	2830.27560219	Eh
Potential Energy	-2225.48746451	Eh
Kinetic Energy	1110.18785683	Eh
Virial Ratio	2.00460440
Dispersion correction	-0.032608253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.93379	-5.32590	2.60788
y	1.74251	-0.52618	1.21633
z	7.24152	-4.95337	2.28815
μ [Debye]			9.34475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.29960768	Eh
Final Single Point Energy	-1115.33221593
CPCM Dielectric	-0.03927017	Eh
Nuclear Repulsion	2460.95051797	Eh
Dispersion correction	-0.032608253	Eh

Report data

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