Tebufenozide_CONF18_water

Title:	Tebufenozide_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344426
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_CONF18_water
O	-3.504284	-1.634872	-0.048749
O	-0.864813	1.101315	-1.883493
N	-2.427053	0.351176	0.222700
N	-1.183071	0.905412	0.343253
C	-3.630361	1.240060	0.190018
C	-3.177677	2.692374	0.310531
C	-4.381043	1.076776	-1.131651
C	-4.534356	0.919724	1.380930
C	-2.474150	-1.002549	0.115864
C	-1.159908	-1.711887	0.235968
C	-0.417437	1.143849	-0.747309
C	-0.675255	-2.036335	1.499386
C	-0.463402	-2.082453	-0.902600
C	1.006942	1.447833	-0.466787
C	0.520191	-2.730808	1.632007
C	0.750311	-2.761131	-0.790739
C	1.223833	-3.074699	0.477030
C	1.697349	0.829386	0.573637
C	1.691304	2.313744	-1.317266
C	3.735562	1.958314	-0.075247
C	1.047166	-3.109160	2.983549
C	1.522168	-3.128101	-2.022955
C	3.047425	1.081021	0.758489
C	3.034735	2.573081	-1.112857
C	5.208867	2.188017	0.096156
C	6.029782	1.228148	-0.762327
H	-2.560231	3.011487	-0.529422
H	-4.067944	3.321527	0.314169
H	-2.637395	2.888863	1.236761
H	-5.185956	1.811469	-1.179140
H	-4.831326	0.093630	-1.243831
H	-3.720049	1.251585	-1.980670
H	-5.382270	1.605682	1.386603
H	-4.934847	-0.091231	1.348606
H	-3.999753	1.046436	2.323365
H	-0.810379	1.005618	1.276122
H	-1.227468	-1.738470	2.383852
H	-0.849382	-1.830782	-1.883765
H	2.168290	-3.599618	0.572445
H	1.201543	0.124489	1.229936
H	1.169386	2.797951	-2.132569
H	0.893484	-4.172185	3.179198
H	2.118367	-2.922007	3.060413
H	0.549297	-2.554542	3.777918
H	2.472044	-3.599812	-1.775075
H	0.960207	-3.821694	-2.650627
H	1.733991	-2.247475	-2.631024
H	3.574532	0.581970	1.562693
H	3.550291	3.262044	-1.771120
H	5.454992	3.216741	-0.174420
H	5.482217	2.061438	1.145406
H	7.097480	1.402913	-0.626857
H	5.802739	1.353702	-1.821705
H	5.825409	0.189875	-0.498061

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	1.219879
O2	C11	1.221830
N3	C9	1.358751
N3	N4	1.367188
N3	C5	1.496373
N4	H36	1.009547
N4	C11	1.353652
C5	C8	1.529083
C5	C6	1.525995
C5	C7	1.528723
C6	H29	1.090144
C6	H28	1.090148
C6	H27	1.090226
C7	H32	1.090094
C7	H30	1.090832
C7	H31	1.087159
C8	H33	1.090655
C8	H35	1.090890
C8	H34	1.087873
C9	C10	1.498271
C10	C12	1.391539
C10	C13	1.385199
C11	C14	1.483224
C12	C15	1.388874
C12	H37	1.084409
C13	C16	1.395068
C13	H38	1.083976
C14	C19	1.393366
C14	C18	1.393420
C15	C21	1.499173
C15	C17	1.395473
C16	C22	1.499595
C16	C17	1.389167
C17	H39	1.084732
C18	C23	1.385711
C18	H40	1.083251
C19	C24	1.383418
C19	H41	1.082393
C20	C23	1.392225
C20	C25	1.500923
C20	C24	1.394895
C21	H42	1.091750
C21	H43	1.090140
C21	H44	1.089264
C22	H47	1.090926
C22	H46	1.091258
C22	H45	1.089137
C23	H48	1.083346
C24	H49	1.083410
C25	H50	1.091816
C25	H51	1.091635
C25	C26	1.527168
C26	H52	1.090355
C26	H53	1.090685
C26	H54	1.090695

Solvation input


CPCM Dielectric	-0.04795353Eh
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	-1115.29099136	Eh
Nuclear Repulsion	2416.66630049	Eh
Electronic Energy	-3531.95729186	Eh
One Electron Energy	-6317.92186722	Eh
Two Electron Energy	2785.96457536	Eh
Potential Energy	-2225.51108000	Eh
Kinetic Energy	1110.22008863	Eh
Virial Ratio	2.00456748
Dispersion correction	-0.030667756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.79659	-6.04497	2.75163
y	4.00919	-2.53653	1.47265
z	4.22684	-1.83464	2.39220
μ [Debye]			9.99505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.29099136	Eh
Final Single Point Energy	-1115.32165912
CPCM Dielectric	-0.04795353	Eh
Nuclear Repulsion	2416.66630049	Eh
Dispersion correction	-0.030667756	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License