Tebufenozide_CONF52_octanol

Title:	Tebufenozide_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344433
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_CONF52_octanol
O	-3.528178	-1.536834	0.066595
O	-0.865802	0.589254	-1.992120
N	-2.395852	0.422448	0.256574
N	-1.143157	0.968670	0.218304
C	-3.585557	1.326833	0.216552
C	-4.476833	1.041238	1.424950
C	-3.107243	2.772731	0.305686
C	-4.356832	1.153190	-1.091690
C	-2.476661	-0.937976	0.196386
C	-1.185138	-1.693686	0.284770
C	-0.401166	0.928150	-0.919204
C	-0.357470	-1.602150	1.400123
C	-0.846251	-2.532834	-0.765964
C	1.037193	1.251925	-0.731149
C	0.828348	-2.321213	1.457436
C	0.341990	-3.259976	-0.734382
C	1.166033	-3.136554	0.377658
C	1.962051	0.575457	-1.525893
C	1.500954	2.151841	0.221635
C	3.794421	1.662170	-0.374168
C	1.751656	-2.184723	2.630539
C	0.706171	-4.163302	-1.873821
C	3.315787	0.773054	-1.339168
C	2.863356	2.357118	0.390841
C	5.281711	1.825663	-0.205219
C	5.729876	2.755975	0.907532
H	-3.919603	1.159121	2.355959
H	-5.305150	1.751608	1.444213
H	-4.905601	0.042164	1.407181
H	-2.503112	3.069027	-0.551742
H	-2.540930	2.972833	1.215750
H	-3.985605	3.418083	0.323387
H	-5.158701	1.891578	-1.139740
H	-3.707755	1.313052	-1.953571
H	-4.812033	0.170908	-1.183983
H	-0.692128	1.121625	1.108375
H	-0.633172	-0.964161	2.232978
H	-1.498275	-2.609705	-1.628458
H	2.097314	-3.692323	0.408568
H	1.623199	-0.127705	-2.275653
H	0.810383	2.720174	0.833350
H	2.520524	-1.433967	2.434391
H	1.219079	-1.873137	3.528677
H	2.265229	-3.119968	2.851004
H	0.562798	-3.670129	-2.835646
H	1.744610	-4.486077	-1.814366
H	0.083812	-5.060216	-1.880448
H	4.019643	0.220442	-1.950759
H	3.188840	3.069398	1.137189
H	5.715018	0.835055	-0.043083
H	5.700454	2.169759	-1.155049
H	5.372543	2.426792	1.884126
H	5.385752	3.778915	0.751449
H	6.818398	2.783655	0.952903

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	1.217031
O2	C11	1.217327
N3	C9	1.364150
N3	C5	1.494962
N3	N4	1.367139
N4	C11	1.358719
N4	H36	1.009479
C5	C7	1.525566
C5	C8	1.528566
C5	C6	1.528451
C6	H27	1.091412
C6	H28	1.091378
C6	H29	1.087339
C7	H31	1.090398
C7	H32	1.090097
C7	H30	1.089930
C8	H34	1.090732
C8	H33	1.091109
C8	H35	1.086556
C9	C10	1.498980
C10	C12	1.391914
C10	C13	1.386743
C11	C14	1.486295
C12	H37	1.084753
C12	C15	1.387984
C13	C16	1.393431
C13	H38	1.083947
C14	C19	1.390223
C14	C18	1.394485
C15	C17	1.394537
C15	C21	1.499099
C16	C17	1.389573
C16	C22	1.498982
C17	H39	1.084951
C18	C23	1.380765
C18	H40	1.082311
C19	C24	1.388131
C19	H41	1.083552
C20	C25	1.505757
C20	C24	1.391069
C20	C23	1.396726
C21	H43	1.089668
C21	H42	1.092367
C21	H44	1.089516
C22	H45	1.090359
C22	H46	1.089070
C22	H47	1.091709
C23	H48	1.083899
C24	H49	1.081812
C25	H50	1.093319
C25	H51	1.093583
C25	C26	1.518073
C26	H53	1.090500
C26	H52	1.090772
C26	H54	1.089819

Solvation input


CPCM Dielectric	-0.04000309Eh
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	-1115.30155135	Eh
Nuclear Repulsion	2417.88726591	Eh
Electronic Energy	-3533.18881726	Eh
One Electron Energy	-6320.48012835	Eh
Two Electron Energy	2787.29131109	Eh
Potential Energy	-2225.52811504	Eh
Kinetic Energy	1110.22656369	Eh
Virial Ratio	2.00457113
Dispersion correction	-0.030090950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.52625	-5.75516	2.77109
y	7.59499	-5.97438	1.62062
z	7.12186	-5.14459	1.97727
μ [Debye]			9.58326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.30155135	Eh
Final Single Point Energy	-1115.3316423
CPCM Dielectric	-0.04000309	Eh
Nuclear Repulsion	2417.88726591	Eh
Dispersion correction	-0.030090950	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License