Tebufenozide_CONF27_octanol

Title:	Tebufenozide_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344450
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_CONF27_octanol
O	-3.514113	-1.627381	-0.028518
O	-0.852544	1.131420	-1.892399
N	-2.418879	0.351897	0.203749
N	-1.172979	0.898246	0.330561
C	-3.619735	1.242469	0.188253
C	-3.164915	2.696062	0.285501
C	-4.396340	1.065614	-1.116662
C	-4.498737	0.929966	1.400027
C	-2.478992	-1.004811	0.114289
C	-1.167744	-1.722728	0.235013
C	-0.407717	1.157520	-0.758580
C	-0.707707	-2.084950	1.495532
C	-0.454994	-2.073266	-0.901698
C	1.016126	1.465884	-0.470535
C	0.481458	-2.792658	1.631472
C	0.745911	-2.770276	-0.787762
C	1.196724	-3.119250	0.480898
C	1.711556	0.835213	0.558579
C	1.695553	2.348034	-1.307684
C	3.743868	1.984217	-0.074145
C	1.000226	-3.158789	2.990188
C	1.527040	-3.129506	-2.016344
C	3.060654	1.091031	0.746446
C	3.037851	2.611118	-1.100818
C	5.216903	2.218190	0.098426
C	6.045107	1.277209	-0.773797
H	-2.563718	3.007519	-0.569067
H	-4.054296	3.326831	0.299521
H	-2.607657	2.904691	1.199233
H	-4.846690	0.080261	-1.209361
H	-3.750545	1.230487	-1.979672
H	-5.203104	1.799138	-1.159362
H	-4.900020	-0.081007	1.379354
H	-3.941289	1.057501	2.329764
H	-5.345919	1.616801	1.426195
H	-0.803912	0.999089	1.264888
H	-1.276355	-1.811826	2.378073
H	-0.824225	-1.795434	-1.882365
H	2.129606	-3.664300	0.577643
H	1.220328	0.115581	1.202610
H	1.170463	2.840815	-2.116036
H	0.193124	-3.440752	3.666735
H	1.702722	-3.990425	2.940873
H	1.524950	-2.317810	3.449489
H	2.475920	-3.602143	-1.765666
H	0.971070	-3.820775	-2.652481
H	1.743403	-2.245931	-2.618890
H	3.590923	0.580617	1.541801
H	3.548319	3.312150	-1.750789
H	5.457781	3.252880	-0.155109
H	5.492388	2.078623	1.145895
H	5.848361	0.232905	-0.526698
H	7.112055	1.456677	-0.634820
H	5.819451	1.416464	-1.832068

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	1.216332
O2	C11	1.218236
N3	C9	1.360982
N3	N4	1.366325
N3	C5	1.495130
N4	H36	1.009627
N4	C11	1.356126
C5	C8	1.529281
C5	C6	1.526188
C5	C7	1.528789
C6	H29	1.090398
C6	H28	1.090442
C6	H27	1.090289
C7	H31	1.090422
C7	H32	1.091214
C7	H30	1.087349
C8	H35	1.090937
C8	H34	1.091524
C8	H33	1.087898
C9	C10	1.499783
C10	C12	1.389873
C10	C13	1.386723
C11	C14	1.485055
C12	C15	1.390483
C12	H37	1.084821
C13	C16	1.393190
C13	H38	1.084080
C14	C19	1.393064
C14	C18	1.392998
C15	C21	1.499760
C15	C17	1.393588
C16	C22	1.499541
C16	C17	1.390868
C17	H39	1.084762
C18	C23	1.385930
C18	H40	1.083490
C19	C24	1.383391
C19	H41	1.082583
C20	C23	1.392096
C20	C25	1.501451
C20	C24	1.394820
C21	H43	1.089748
C21	H44	1.092492
C21	H42	1.090244
C22	H47	1.091137
C22	H46	1.091616
C22	H45	1.089311
C23	H48	1.083650
C24	H49	1.083737
C25	H50	1.092193
C25	H51	1.092045
C25	C26	1.527135
C26	H53	1.090826
C26	H54	1.090986
C26	H52	1.091026

Solvation input


CPCM Dielectric	-0.03792075Eh
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	-1115.30314272	Eh
Nuclear Repulsion	2412.69165368	Eh
Electronic Energy	-3527.99479640	Eh
One Electron Energy	-6309.81928666	Eh
Two Electron Energy	2781.82449026	Eh
Potential Energy	-2225.51552033	Eh
Kinetic Energy	1110.21237762	Eh
Virial Ratio	2.00458540
Dispersion correction	-0.030536034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.82355	-6.25284	2.57071
y	4.03843	-2.67390	1.36453
z	4.29644	-2.13089	2.16555
μ [Debye]			9.22085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.30314272	Eh
Final Single Point Energy	-1115.33367875
CPCM Dielectric	-0.03792075	Eh
Nuclear Repulsion	2412.69165368	Eh
Dispersion correction	-0.030536034	Eh

Report data

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