Tebufenozide_CONF8_octanol

Title:	Tebufenozide_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344431
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_CONF8_octanol
O	-3.453857	-1.548587	0.508946
O	-0.989470	0.403224	-2.011804
N	-2.427177	0.466744	0.302994
N	-1.210099	1.066927	0.135768
C	-3.667660	1.289547	0.163208
C	-4.461853	0.858015	-1.070438
C	-4.509385	1.169566	1.434116
C	-3.269537	2.753610	-0.006602
C	-2.431388	-0.889668	0.456698
C	-1.091657	-1.560660	0.539316
C	-0.500981	0.893315	-1.011208
C	-0.777416	-2.497251	-0.434821
C	-0.184257	-1.282414	1.557621
C	0.934212	1.267919	-0.908818
C	0.463089	-3.131988	-0.430915
C	1.056860	-1.905067	1.584723
C	1.366806	-2.817478	0.576942
C	1.851424	0.510996	-1.633559
C	1.403000	2.278664	-0.071156
C	3.689811	1.715266	-0.624491
C	0.803287	-4.130333	-1.497363
C	2.065837	-1.554328	2.637690
C	3.210630	0.727420	-1.481633
C	2.763857	2.500269	0.060068
C	5.163096	1.885720	-0.391827
C	5.634631	1.060059	0.803869
H	-4.853041	-0.153530	-0.986486
H	-5.312056	1.527996	-1.206484
H	-3.847798	0.914603	-1.969568
H	-4.875433	0.159857	1.605912
H	-5.379283	1.823351	1.356172
H	-3.938279	1.481364	2.310443
H	-4.182217	3.347313	-0.067667
H	-2.691126	3.132733	0.836899
H	-2.704768	2.933047	-0.921854
H	-0.736996	1.352822	0.980022
H	-1.489608	-2.718106	-1.221905
H	-0.436983	-0.567554	2.333332
H	2.340588	-3.295567	0.580542
H	1.506121	-0.270281	-2.298082
H	0.715633	2.916324	0.472692
H	0.581708	-3.740556	-2.491924
H	1.858235	-4.401612	-1.472131
H	0.224461	-5.048337	-1.377733
H	2.686111	-0.714881	2.314124
H	1.588579	-1.259142	3.571912
H	2.735987	-2.387114	2.849492
H	3.910666	0.111409	-2.033983
H	3.110841	3.294163	0.711043
H	5.716584	1.582737	-1.283136
H	5.392674	2.939482	-0.218974
H	5.439985	-0.003023	0.651715
H	5.124646	1.363233	1.720137
H	6.706964	1.181765	0.963359

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	1.217517
O2	C11	1.216554
N3	C9	1.365099
N3	N4	1.367283
N3	C5	1.495106
N4	H36	1.009122
N4	C11	1.359611
C5	C6	1.529328
C5	C7	1.529086
C5	C8	1.526702
C6	H28	1.090976
C6	H29	1.090275
C6	H27	1.087796
C7	H32	1.091480
C7	H31	1.090978
C7	H30	1.087666
C8	H35	1.090343
C8	H33	1.090503
C8	H34	1.090774
C9	C10	1.500645
C10	C13	1.392028
C10	C12	1.387405
C11	C14	1.486806
C12	C15	1.393470
C12	H37	1.084203
C13	H38	1.084722
C13	C16	1.388813
C14	C19	1.393932
C14	C18	1.392645
C15	C17	1.389747
C15	C21	1.499913
C16	C22	1.499931
C16	C17	1.394340
C17	H39	1.084820
C18	C23	1.384688
C18	H40	1.082229
C19	C24	1.385013
C19	H41	1.083907
C20	C23	1.392891
C20	C24	1.393643
C20	C25	1.501251
C21	H42	1.090951
C21	H43	1.089561
C21	H44	1.091825
C22	H45	1.092752
C22	H46	1.089808
C22	H47	1.089722
C23	H48	1.083794
C24	H49	1.083713
C25	H51	1.092245
C25	H50	1.092053
C25	C26	1.527662
C26	H53	1.091580
C26	H54	1.090939
C26	H52	1.091412

Solvation input


CPCM Dielectric	-0.03966452Eh
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	-1115.30103190	Eh
Nuclear Repulsion	2440.52005630	Eh
Electronic Energy	-3555.82108820	Eh
One Electron Energy	-6365.67460247	Eh
Two Electron Energy	2809.85351427	Eh
Potential Energy	-2225.50041907	Eh
Kinetic Energy	1110.19938717	Eh
Virial Ratio	2.00459525
Dispersion correction	-0.031474765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.42745	-5.70942	2.71804
y	5.27409	-3.33041	1.94368
z	6.01629	-4.44164	1.57465
μ [Debye]			9.38923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.3010319	Eh
Final Single Point Energy	-1115.33250666
CPCM Dielectric	-0.03966452	Eh
Nuclear Repulsion	2440.5200563	Eh
Dispersion correction	-0.031474765	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License