Tebufenozide_CONF24_octanol

Title:	Tebufenozide_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344451
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_CONF24_octanol
O	-3.484881	-1.634255	-0.399526
O	-0.756940	1.319573	-1.825884
N	-2.451769	0.335402	0.073211
N	-1.229664	0.886680	0.338054
C	-3.668369	1.205032	0.048566
C	-3.255312	2.646461	0.332617
C	-4.330947	1.153345	-1.328422
C	-4.639061	0.758867	1.143008
C	-2.474962	-1.009904	-0.134518
C	-1.156639	-1.711812	0.013568
C	-0.388952	1.237411	-0.667128
C	-0.354012	-1.936200	-1.092651
C	-0.772070	-2.175318	1.268614
C	1.017055	1.495836	-0.263305
C	0.862809	-2.603821	-0.953090
C	0.426433	-2.859291	1.426705
C	1.235020	-3.054761	0.306664
C	1.770189	2.405424	-1.002471
C	1.633255	0.786084	0.765337
C	3.731089	1.905933	0.322826
C	1.749641	-2.802730	-2.145398
C	0.846154	-3.384285	2.767237
C	3.104350	2.614316	-0.702072
C	2.974680	0.988948	1.047546
C	5.197798	2.079467	0.592924
C	6.044073	1.137538	-0.260628
H	-4.156001	3.261110	0.333720
H	-2.782614	2.765190	1.308027
H	-2.589912	3.052337	-0.429575
H	-3.626014	1.433382	-2.111625
H	-5.160122	1.862078	-1.358173
H	-4.733354	0.171092	-1.565206
H	-4.163249	0.792400	2.124897
H	-5.495897	1.433818	1.168746
H	-5.020797	-0.247017	0.982211
H	-0.927864	0.900166	1.301775
H	-0.659899	-1.578817	-2.069281
H	-1.407190	-1.996909	2.129456
H	2.180605	-3.573842	0.423843
H	1.310222	2.960190	-1.810292
H	1.087731	0.044044	1.335861
H	2.637927	-3.381268	-1.893985
H	1.227186	-3.325336	-2.948251
H	2.081469	-1.845442	-2.551941
H	1.893079	-3.159800	2.975372
H	0.245783	-2.959889	3.571508
H	0.737281	-4.469865	2.815837
H	3.671700	3.335910	-1.278175
H	3.440635	0.416188	1.840774
H	5.490578	3.112199	0.391530
H	5.402993	1.894699	1.649556
H	5.887375	1.318391	-1.325013
H	5.797818	0.093515	-0.061224
H	7.106215	1.274048	-0.052810

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	1.216544
O2	C11	1.218557
N3	C9	1.361447
N3	C5	1.495653
N3	N4	1.366598
N4	H36	1.009962
N4	C11	1.356540
C5	C6	1.526112
C5	C7	1.528979
C5	C8	1.529415
C6	H28	1.090397
C6	H27	1.090429
C6	H29	1.090151
C7	H30	1.090302
C7	H31	1.091201
C7	H32	1.087575
C8	H33	1.091617
C8	H35	1.087833
C8	H34	1.091050
C9	C10	1.500860
C10	C12	1.385020
C10	C13	1.392075
C11	C14	1.485501
C12	H37	1.084018
C12	C15	1.394937
C13	C16	1.388964
C13	H38	1.084553
C14	C18	1.393172
C14	C19	1.393397
C15	C17	1.388837
C15	C21	1.499211
C16	C17	1.395175
C16	C22	1.499603
C17	H39	1.085038
C18	C23	1.383424
C18	H40	1.082548
C19	C24	1.385719
C19	H41	1.083382
C20	C24	1.392205
C20	C25	1.501433
C20	C23	1.394641
C21	H44	1.091690
C21	H43	1.091169
C21	H42	1.089480
C22	H47	1.092108
C22	H45	1.090764
C22	H46	1.089683
C23	H48	1.083734
C24	H49	1.083688
C25	C26	1.527076
C25	H51	1.092115
C25	H50	1.092161
C26	H54	1.090857
C26	H52	1.090953
C26	H53	1.091049

Solvation input


CPCM Dielectric	-0.03767210Eh
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	-1115.30277150	Eh
Nuclear Repulsion	2419.17376055	Eh
Electronic Energy	-3534.47653205	Eh
One Electron Energy	-6322.79401252	Eh
Two Electron Energy	2788.31748047	Eh
Potential Energy	-2225.50685315	Eh
Kinetic Energy	1110.20408165	Eh
Virial Ratio	2.00459257
Dispersion correction	-0.030821982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.44466	-6.02125	2.42341
y	3.19892	-2.08525	1.11367
z	5.09106	-2.67680	2.41426
μ [Debye]			9.14405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.3027715	Eh
Final Single Point Energy	-1115.33359348
CPCM Dielectric	-0.0376721	Eh
Nuclear Repulsion	2419.17376055	Eh
Dispersion correction	-0.030821982	Eh

Report data

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