Tebufenozide_CONF31_octanol

Title:	Tebufenozide_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344447
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_CONF31_octanol
O	-3.547639	-1.476791	-0.267074
O	-0.655389	0.543878	-1.875255
N	-2.344291	0.378073	0.258458
N	-1.065379	0.857563	0.323263
C	-3.471152	1.355557	0.168139
C	-2.954070	2.735113	0.570658
C	-4.016233	1.429600	-1.258768
C	-4.571250	0.958655	1.154991
C	-2.488911	-0.962028	0.043876
C	-1.263299	-1.806326	0.211840
C	-0.261859	0.870711	-0.770350
C	-0.565255	-1.849354	1.415920
C	-0.868911	-2.602340	-0.852679
C	1.148582	1.254322	-0.499897
C	0.546011	-2.669800	1.553485
C	0.251734	-3.423221	-0.742870
C	0.945006	-3.440054	0.460902
C	2.147976	0.624083	-1.238507
C	1.506396	2.196241	0.461452
C	3.848917	1.849180	-0.034182
C	1.329382	-2.704583	2.832190
C	0.680021	-4.277102	-1.898906
C	3.479474	0.912539	-0.998539
C	2.842313	2.492218	0.681796
C	5.294105	2.192380	0.188850
C	5.753198	3.335380	-0.713477
H	-2.208452	3.126149	-0.121536
H	-3.794854	3.429323	0.566108
H	-2.531151	2.744137	1.576949
H	-4.816375	2.170349	-1.305247
H	-4.430044	0.480666	-1.594210
H	-3.243342	1.734785	-1.964560
H	-5.333015	1.739095	1.175554
H	-5.066675	0.028847	0.887899
H	-4.172483	0.858136	2.165922
H	-0.677941	0.995429	1.244965
H	-0.889267	-1.243056	2.254987
H	-1.425283	-2.572428	-1.782523
H	1.821243	-4.072703	0.556805
H	1.879112	-0.111179	-1.986210
H	0.750704	2.722830	1.031854
H	1.649201	-3.717377	3.078964
H	2.231969	-2.094302	2.753409
H	0.749884	-2.321354	3.671664
H	-0.031854	-5.085779	-2.076127
H	0.740449	-3.698570	-2.821727
H	1.655252	-4.730155	-1.723821
H	4.247522	0.399403	-1.565340
H	3.107043	3.232849	1.427337
H	5.450436	2.470125	1.233554
H	5.912683	1.311924	0.001300
H	6.807593	3.560398	-0.546743
H	5.184315	4.246110	-0.520296
H	5.629270	3.082755	-1.767495

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	1.217611
O2	C11	1.217580
N3	N4	1.367379
N3	C9	1.364856
N3	C5	1.494473
N4	C11	1.357132
N4	H36	1.009282
C5	C7	1.529268
C5	C6	1.527275
C5	C8	1.530236
C6	H28	1.090351
C6	H29	1.091588
C6	H27	1.089949
C7	H32	1.090248
C7	H30	1.091374
C7	H31	1.088226
C8	H33	1.090777
C8	H35	1.091376
C8	H34	1.086889
C9	C10	1.497724
C10	C12	1.392453
C10	C13	1.386500
C11	C14	1.486488
C12	C15	1.388153
C12	H37	1.084719
C13	H38	1.083999
C13	C16	1.393466
C14	C19	1.392636
C14	C18	1.393389
C15	C21	1.499989
C15	C17	1.395072
C16	C17	1.389236
C16	C22	1.499654
C17	H39	1.085004
C18	C23	1.383358
C18	H40	1.082570
C19	C24	1.385939
C19	H41	1.083386
C20	C25	1.502031
C20	C24	1.392614
C20	C23	1.394191
C21	H42	1.090382
C21	H44	1.089678
C21	H43	1.092389
C22	H46	1.090848
C22	H47	1.089489
C22	H45	1.091848
C23	H48	1.083730
C24	H49	1.083719
C25	H50	1.092240
C25	C26	1.526895
C25	H51	1.092253
C26	H52	1.090955
C26	H54	1.090931
C26	H53	1.091043

Solvation input


CPCM Dielectric	-0.03999216Eh
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	-1115.30381477	Eh
Nuclear Repulsion	2399.16337518	Eh
Electronic Energy	-3514.46718995	Eh
One Electron Energy	-6283.11758669	Eh
Two Electron Energy	2768.65039674	Eh
Potential Energy	-2225.50473566	Eh
Kinetic Energy	1110.20092089	Eh
Virial Ratio	2.00459637
Dispersion correction	-0.029400186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.09008	-5.50652	2.58356
y	8.68167	-7.08489	1.59678
z	4.58546	-2.30463	2.28082
μ [Debye]			9.65437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.30381477	Eh
Final Single Point Energy	-1115.33321495
CPCM Dielectric	-0.03999216	Eh
Nuclear Repulsion	2399.16337518	Eh
Dispersion correction	-0.029400186	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License