Tebufenozide_CONF19_water

Title:	Tebufenozide_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344425
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_CONF19_water
O	-3.516509	-1.591895	0.282222
O	-0.893686	0.702656	-2.059750
N	-2.416850	0.396961	0.184260
N	-1.165109	0.947003	0.169292
C	-3.613181	1.275915	-0.008929
C	-4.355141	0.901432	-1.292431
C	-4.531635	1.167834	1.208508
C	-3.148740	2.724856	-0.124922
C	-2.478436	-0.952535	0.330232
C	-1.171358	-1.637703	0.592564
C	-0.423485	0.966522	-0.962939
C	-0.683743	-1.695277	1.894919
C	-0.481381	-2.242706	-0.444639
C	1.006367	1.318526	-0.780840
C	0.509436	-2.351972	2.166879
C	0.729329	-2.890358	-0.196505
C	1.207010	-2.932781	1.107039
C	1.667637	1.993673	-1.804594
C	1.724630	0.919807	0.344836
C	3.743445	1.890128	-0.567881
C	1.040708	-2.440703	3.566144
C	1.492398	-3.515722	-1.325598
C	3.015548	2.284692	-1.690094
C	3.078431	1.199188	0.441649
C	5.219416	2.147726	-0.478231
C	6.027043	1.005135	-1.088764
H	-4.814006	-0.083235	-1.245569
H	-5.152921	1.624333	-1.466989
H	-3.687402	0.928475	-2.153230
H	-5.376706	1.845324	1.080939
H	-4.008411	1.459264	2.120278
H	-4.935636	0.167932	1.349201
H	-4.034292	3.352691	-0.224118
H	-2.607532	3.063402	0.758596
H	-2.528533	2.899714	-1.004070
H	-0.775116	1.239970	1.054222
H	-1.231281	-1.217082	2.699347
H	-0.868975	-2.197466	-1.455963
H	2.149556	-3.431287	1.306825
H	1.126721	2.305770	-2.688620
H	1.247432	0.362158	1.141684
H	2.105127	-2.207615	3.603806
H	0.521919	-1.756149	4.235870
H	0.920213	-3.448509	3.967905
H	1.704505	-2.786306	-2.108518
H	2.441391	-3.929019	-0.987296
H	0.923280	-4.323290	-1.788762
H	3.512935	2.824618	-2.486866
H	3.626559	0.869939	1.316263
H	5.462123	3.079501	-0.993021
H	5.507121	2.277613	0.566856
H	5.788384	0.873078	-2.144825
H	5.822967	0.062162	-0.579967
H	7.096634	1.201975	-1.010515

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	1.220115
O2	C11	1.222174
N3	C9	1.358764
N3	C5	1.497027
N3	N4	1.367343
N4	H36	1.010458
N4	C11	1.353637
C5	C6	1.529091
C5	C7	1.528853
C5	C8	1.525972
C6	H28	1.090646
C6	H29	1.089762
C6	H27	1.087346
C7	H31	1.090880
C7	H30	1.090601
C7	H32	1.087573
C8	H35	1.090015
C8	H33	1.090055
C8	H34	1.090011
C9	C10	1.498908
C10	C12	1.391838
C10	C13	1.384878
C11	C14	1.483760
C12	C15	1.388844
C12	H37	1.084238
C13	C16	1.395293
C13	H38	1.083998
C14	C19	1.393566
C14	C18	1.393260
C15	C17	1.395424
C15	C21	1.499355
C16	C17	1.388959
C16	C22	1.499402
C17	H39	1.084811
C18	C23	1.383715
C18	H40	1.082357
C19	C24	1.385714
C19	H41	1.083355
C20	C25	1.500961
C20	C24	1.392405
C20	C23	1.394588
C21	H42	1.090292
C21	H44	1.091606
C21	H43	1.089169
C22	H46	1.088968
C22	H45	1.090872
C22	H47	1.091138
C23	H48	1.083402
C24	H49	1.083420
C25	H50	1.091843
C25	H51	1.091720
C25	C26	1.526606
C26	H54	1.090364
C26	H52	1.090716
C26	H53	1.090743

Solvation input


CPCM Dielectric	-0.04807649Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1115.29117504	Eh
Nuclear Repulsion	2414.30516891	Eh
Electronic Energy	-3529.59634396	Eh
One Electron Energy	-6313.19989090	Eh
Two Electron Energy	2783.60354695	Eh
Potential Energy	-2225.50319084	Eh
Kinetic Energy	1110.21201580	Eh
Virial Ratio	2.00457495
Dispersion correction	-0.030561712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.91727	-6.10727	2.81000
y	4.79064	-2.87814	1.91250
z	3.40504	-1.36109	2.04394
μ [Debye]			10.08150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.29117504	Eh
Final Single Point Energy	-1115.32173676
CPCM Dielectric	-0.04807649	Eh
Nuclear Repulsion	2414.30516891	Eh
Dispersion correction	-0.030561712	Eh

Report data

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