Tebufenozide_CONF45_octanol

Title:	Tebufenozide_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344437
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_CONF45_octanol
O	-3.529090	-1.578130	0.368419
O	-0.943462	0.798200	-2.079120
N	-2.408283	0.391321	0.191837
N	-1.154748	0.934246	0.165097
C	-3.605272	1.281532	0.076189
C	-4.448845	1.177893	1.347171
C	-3.139731	2.728077	-0.067714
C	-4.421625	0.910379	-1.161722
C	-2.481699	-0.959601	0.342309
C	-1.168616	-1.668523	0.503511
C	-0.443408	1.005811	-0.987302
C	-0.630654	-1.828008	1.777194
C	-0.522664	-2.200464	-0.600540
C	0.996496	1.332073	-0.824688
C	0.567205	-2.509446	1.953086
C	0.689431	-2.873129	-0.449341
C	1.217896	-3.015705	0.827622
C	1.652575	2.022572	-1.843814
C	1.734747	0.883933	0.264920
C	3.760752	1.825354	-0.664826
C	1.149817	-2.702628	3.321471
C	1.399662	-3.412529	-1.654065
C	3.007585	2.273222	-1.754229
C	3.100079	1.125658	0.338622
C	5.240461	2.105027	-0.628399
C	5.985551	1.588796	0.590110
H	-5.268001	1.896275	1.297477
H	-4.887200	0.192475	1.486224
H	-3.853926	1.417562	2.230025
H	-4.026041	3.359843	-0.131685
H	-2.559132	2.897663	-0.974174
H	-2.560042	3.071908	0.789386
H	-5.241512	1.620299	-1.280567
H	-3.807763	0.957744	-2.061424
H	-4.857621	-0.083443	-1.096946
H	-0.743526	1.199556	1.049749
H	-1.143494	-1.410936	2.636753
H	-0.947525	-2.078727	-1.590336
H	2.163439	-3.532792	0.952921
H	1.101030	2.372707	-2.706905
H	1.268460	0.309713	1.056390
H	0.986417	-3.721747	3.678370
H	2.226906	-2.531926	3.326232
H	0.700237	-2.026865	4.048533
H	0.820524	-4.202704	-2.135252
H	1.554220	-2.632811	-2.401488
H	2.374325	-3.825584	-1.397462
H	3.497294	2.820953	-2.551167
H	3.644466	0.746116	1.193087
H	5.691219	1.684279	-1.532210
H	5.387396	3.185945	-0.711689
H	5.609552	2.027059	1.515710
H	7.042837	1.843504	0.516640
H	5.918720	0.503717	0.681143

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	1.216671
O2	C11	1.218697
N3	C9	1.361258
N3	C5	1.496206
N3	N4	1.366321
N4	H36	1.010991
N4	C11	1.356152
C5	C8	1.528598
C5	C6	1.528971
C5	C7	1.526410
C6	H29	1.091238
C6	H27	1.090669
C6	H28	1.087446
C7	H31	1.089736
C7	H30	1.090305
C7	H32	1.090358
C8	H33	1.091020
C8	H34	1.090199
C8	H35	1.087185
C9	C10	1.500914
C10	C12	1.391800
C10	C13	1.385332
C11	C14	1.485333
C12	H37	1.084341
C12	C15	1.389303
C13	C16	1.394458
C13	H38	1.083985
C14	C18	1.394936
C14	C19	1.390356
C15	C17	1.395122
C15	C21	1.499744
C16	C17	1.389330
C16	C22	1.498913
C17	H39	1.084956
C18	C23	1.380907
C18	H40	1.082461
C19	C24	1.388522
C19	H41	1.083318
C20	C24	1.390313
C20	C25	1.506347
C20	C23	1.398086
C21	H44	1.089677
C21	H42	1.092099
C21	H43	1.090542
C22	H46	1.091096
C22	H45	1.091475
C22	H47	1.089233
C23	H48	1.083944
C24	H49	1.081906
C25	H51	1.094034
C25	C26	1.518689
C25	H50	1.094114
C26	H52	1.090956
C26	H53	1.090013
C26	H54	1.090940

Solvation input


CPCM Dielectric	-0.03771842Eh
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	-1115.30218982	Eh
Nuclear Repulsion	2412.24397595	Eh
Electronic Energy	-3527.54616577	Eh
One Electron Energy	-6308.99713759	Eh
Two Electron Energy	2781.45097181	Eh
Potential Energy	-2225.50218917	Eh
Kinetic Energy	1110.19999934	Eh
Virial Ratio	2.00459574
Dispersion correction	-0.030364796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.04638	-6.31155	2.73483
y	5.58605	-3.90958	1.67647
z	6.09424	-4.35507	1.73917
μ [Debye]			9.27479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.30218982	Eh
Final Single Point Energy	-1115.33255462
CPCM Dielectric	-0.03771842	Eh
Nuclear Repulsion	2412.24397595	Eh
Dispersion correction	-0.030364796	Eh

Report data

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