Tebufenozide_CONF4_octanol

Title:	Tebufenozide_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344440
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_CONF4_octanol
O	-3.445435	-1.624111	0.077871
O	-0.920315	0.721969	-1.996565
N	-2.449084	0.410129	0.241891
N	-1.236954	1.042898	0.218771
C	-3.699242	1.228470	0.199811
C	-3.320768	2.706093	0.250920
C	-4.469991	0.973714	-1.096064
C	-4.556113	0.908932	1.424818
C	-2.435067	-0.953915	0.186778
C	-1.088013	-1.612192	0.240085
C	-0.478541	1.047341	-0.910484
C	-0.238926	-1.466005	1.333527
C	-0.705001	-2.398195	-0.836728
C	0.951044	1.389861	-0.686600
C	1.013013	-2.066498	1.339082
C	0.546147	-3.012551	-0.853576
C	1.391623	-2.827353	0.233584
C	1.380310	2.266508	0.307520
C	1.900278	0.732772	-1.465466
C	3.690105	1.771118	-0.213762
C	1.964602	-1.845552	2.476927
C	0.959517	-3.854296	-2.023934
C	2.733950	2.456816	0.532265
C	3.250600	0.914502	-1.220885
C	5.152604	1.902192	0.098970
C	5.601117	0.863283	1.124553
H	-2.745308	3.022108	-0.619567
H	-4.241198	3.290620	0.261727
H	-2.761335	2.967131	1.149977
H	-5.307871	1.669349	-1.161459
H	-4.876903	-0.032873	-1.153144
H	-3.835082	1.136940	-1.967475
H	-5.442601	1.544564	1.428018
H	-4.896596	-0.124037	1.442455
H	-4.006176	1.103343	2.347355
H	-0.798123	1.196465	1.114368
H	-0.547776	-0.874383	2.188666
H	-1.371938	-2.517932	-1.682929
H	2.375086	-3.285268	0.221244
H	0.667566	2.822702	0.904957
H	1.585317	0.055224	-2.248410
H	2.617584	-0.993052	2.272500
H	1.438874	-1.634873	3.408222
H	2.607432	-2.710691	2.640860
H	2.024661	-4.082381	-1.997969
H	0.420569	-4.803977	-2.036245
H	0.746178	-3.354624	-2.969849
H	3.050799	3.147069	1.305200
H	3.974847	0.376975	-1.821635
H	5.737804	1.784145	-0.815596
H	5.362143	2.903571	0.481062
H	6.667277	0.959359	1.334085
H	5.423091	-0.151185	0.764256
H	5.065399	0.981059	2.067888

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	1.217320
O2	C11	1.216800
N3	C9	1.365229
N3	N4	1.367549
N3	C5	1.494773
N4	H36	1.009083
N4	C11	1.360304
C5	C8	1.528717
C5	C7	1.529133
C5	C6	1.526180
C6	H29	1.090601
C6	H28	1.090404
C6	H27	1.090306
C7	H32	1.090463
C7	H30	1.090975
C7	H31	1.087223
C8	H33	1.090825
C8	H35	1.091467
C8	H34	1.087780
C9	C10	1.500242
C10	C12	1.392097
C10	C13	1.387092
C11	C14	1.486996
C12	H37	1.084743
C12	C15	1.388515
C13	C16	1.393947
C13	H38	1.084066
C14	C19	1.392639
C14	C18	1.393217
C15	C17	1.394407
C15	C21	1.499677
C16	C17	1.389620
C16	C22	1.499716
C17	H39	1.084914
C18	H40	1.083645
C18	C23	1.385305
C19	C24	1.384274
C19	H41	1.082254
C20	C25	1.501294
C20	C24	1.393288
C20	C23	1.393187
C21	H44	1.090216
C21	H43	1.089994
C21	H42	1.093130
C22	H45	1.089600
C22	H47	1.090844
C22	H46	1.092021
C23	H48	1.083638
C24	H49	1.083683
C25	H51	1.092090
C25	H50	1.092165
C25	C26	1.527192
C26	H54	1.091213
C26	H52	1.090794
C26	H53	1.091170

Solvation input


CPCM Dielectric	-0.03983557Eh
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	-1115.30095588	Eh
Nuclear Repulsion	2443.09115823	Eh
Electronic Energy	-3558.39211411	Eh
One Electron Energy	-6370.78708091	Eh
Two Electron Energy	2812.39496680	Eh
Potential Energy	-2225.50586547	Eh
Kinetic Energy	1110.20490959	Eh
Virial Ratio	2.00459019
Dispersion correction	-0.031657532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.13597	-5.51394	2.62203
y	4.13017	-2.46892	1.66125
z	7.30667	-5.29450	2.01216
μ [Debye]			9.40245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.30095588	Eh
Final Single Point Energy	-1115.33261341
CPCM Dielectric	-0.03983557	Eh
Nuclear Repulsion	2443.09115823	Eh
Dispersion correction	-0.031657532	Eh

Report data

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