Tebufenozide_CONF33_octanol

Title:	Tebufenozide_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344445
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_CONF33_octanol
O	-3.545977	-1.508053	0.036847
O	-0.773209	0.401995	-1.968942
N	-2.384428	0.436140	0.229104
N	-1.119022	0.951833	0.195417
C	-3.547219	1.364115	0.084178
C	-4.203075	1.206789	-1.288093
C	-4.548509	1.100804	1.209696
C	-3.047570	2.800281	0.223193
C	-2.492827	-0.924396	0.216645
C	-1.229868	-1.698610	0.440953
C	-0.343403	0.827905	-0.912499
C	-0.836851	-2.610297	-0.526606
C	-0.484554	-1.552636	1.607692
C	1.085613	1.182239	-0.707578
C	0.326276	-3.359721	-0.359559
C	0.672327	-2.294741	1.801031
C	1.066946	-3.185872	0.803124
C	1.506952	2.161528	0.189459
C	2.040695	0.461487	-1.420618
C	3.821320	1.661870	-0.308174
C	0.749571	-4.339079	-1.413575
C	1.506416	-2.110868	3.033655
C	2.858985	2.399621	0.377175
C	3.389039	0.695201	-1.214301
C	5.285701	1.929765	-0.112343
C	5.818855	2.948626	-1.115693
H	-4.626331	0.215604	-1.438239
H	-5.015961	1.928260	-1.387634
H	-3.490383	1.400018	-2.090458
H	-4.068352	1.188866	2.186102
H	-5.015872	0.121215	1.144772
H	-5.344874	1.845095	1.165083
H	-2.366565	3.089883	-0.577113
H	-3.910046	3.465712	0.170916
H	-2.555505	2.981887	1.180286
H	-0.697524	1.170427	1.085997
H	-1.425829	-2.729343	-1.428890
H	-0.805226	-0.856998	2.375778
H	1.976083	-3.761751	0.940786
H	0.790161	2.761757	0.737598
H	1.731367	-0.304935	-2.119698
H	0.716057	-3.893174	-2.408587
H	1.763010	-4.701062	-1.243067
H	0.088621	-5.208195	-1.431779
H	2.340052	-1.431250	2.841426
H	0.925949	-1.687152	3.853003
H	1.934358	-3.053301	3.375942
H	3.169390	3.167682	1.075821
H	4.118149	0.107703	-1.759959
H	5.460812	2.293066	0.902682
H	5.844215	0.996225	-0.212775
H	5.681059	2.604389	-2.141726
H	6.885312	3.120648	-0.962828
H	5.308889	3.907920	-1.014712

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	1.217418
O2	C11	1.217458
N3	C9	1.364904
N3	N4	1.366867
N3	C5	1.494732
N4	C11	1.358095
N4	H36	1.009246
C5	C6	1.529061
C5	C8	1.526940
C5	C7	1.529283
C6	H28	1.091427
C6	H29	1.090439
C6	H27	1.088181
C7	H30	1.091638
C7	H32	1.090943
C7	H31	1.087308
C8	H35	1.091392
C8	H33	1.090012
C8	H34	1.090594
C9	C10	1.498261
C10	C13	1.392150
C10	C12	1.386292
C11	C14	1.486483
C12	H37	1.084059
C12	C15	1.393702
C13	C16	1.387975
C13	H38	1.084758
C14	C18	1.393273
C14	C19	1.392872
C15	C17	1.389477
C15	C21	1.499757
C16	C22	1.499625
C16	C17	1.394868
C17	H39	1.084950
C18	C23	1.385611
C18	H40	1.083753
C19	C24	1.383915
C19	H41	1.082497
C20	C25	1.501509
C20	C23	1.392863
C20	C24	1.393694
C21	H43	1.089570
C21	H42	1.090873
C21	H44	1.092039
C22	H47	1.090172
C22	H46	1.089866
C22	H45	1.092603
C23	H48	1.083686
C24	H49	1.083743
C25	H51	1.092484
C25	H50	1.092212
C25	C26	1.526120
C26	H52	1.090977
C26	H53	1.091004
C26	H54	1.091104

Solvation input


CPCM Dielectric	-0.04009019Eh
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	-1115.30297452	Eh
Nuclear Repulsion	2410.21776108	Eh
Electronic Energy	-3525.52073560	Eh
One Electron Energy	-6305.17833915	Eh
Two Electron Energy	2779.65760355	Eh
Potential Energy	-2225.50818689	Eh
Kinetic Energy	1110.20521237	Eh
Virial Ratio	2.00459173
Dispersion correction	-0.029871212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.43611	-5.77116	2.66495
y	8.60012	-6.80685	1.79327
z	3.72473	-1.71072	2.01401
μ [Debye]			9.63673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.30297452	Eh
Final Single Point Energy	-1115.33284573
CPCM Dielectric	-0.04009019	Eh
Nuclear Repulsion	2410.21776108	Eh
Dispersion correction	-0.029871212	Eh

Report data

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