Tebufenozide_CONF12_water

Title:	Tebufenozide_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344428
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_CONF12_water
O	-3.329805	-1.618885	0.657826
O	-0.941875	1.538529	1.598304
N	-2.529517	0.313994	-0.236447
N	-1.365822	0.969980	-0.542451
C	-3.832310	1.040050	-0.340529
C	-3.573680	2.430357	-0.912262
C	-4.761774	0.293981	-1.297173
C	-4.473325	1.197137	1.038454
C	-2.393004	-0.951084	0.251756
C	-0.991168	-1.486966	0.292110
C	-0.539197	1.379576	0.456941
C	-0.397420	-1.685079	1.531790
C	-0.281477	-1.754768	-0.873000
C	0.894134	1.509484	0.087295
C	0.926058	-2.109016	1.618949
C	1.038499	-2.187719	-0.809977
C	1.627405	-2.348719	0.441910
C	1.830361	1.339223	1.105148
C	1.346864	1.655618	-1.224068
C	3.637373	1.374420	-0.499745
C	1.582638	-2.287638	2.954331
C	1.829310	-2.403344	-2.065120
C	3.181112	1.265713	0.811208
C	2.700529	1.595431	-1.507161
C	5.087227	1.175879	-0.829538
C	5.388048	-0.297809	-1.093861
H	-2.950126	3.041436	-0.260457
H	-3.117789	2.396895	-1.901902
H	-4.534404	2.935332	-1.012070
H	-5.041228	-0.692246	-0.934668
H	-4.302595	0.182873	-2.280092
H	-5.680096	0.867637	-1.424788
H	-3.799156	1.706561	1.727317
H	-5.374683	1.804164	0.946305
H	-4.764035	0.247830	1.481174
H	-0.986878	0.773569	-1.457528
H	-0.952017	-1.471729	2.438071
H	-0.747075	-1.599210	-1.840653
H	2.664953	-2.660380	0.500001
H	1.504954	1.222929	2.130271
H	0.660801	1.830611	-2.043487
H	1.408627	-3.290318	3.349430
H	2.661160	-2.147626	2.889135
H	1.193494	-1.581277	3.686872
H	2.230790	-1.456177	-2.433854
H	2.673826	-3.070997	-1.899603
H	1.214821	-2.822890	-2.861280
H	3.890918	1.103626	1.613313
H	3.033031	1.710053	-2.531549
H	5.352094	1.764799	-1.709772
H	5.709115	1.533161	-0.006509
H	4.792717	-0.678463	-1.925461
H	5.163220	-0.909155	-0.218686
H	6.439847	-0.442691	-1.341985

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	1.220019
O2	C11	1.220707
N3	C9	1.362865
N3	N4	1.370453
N3	C5	1.495079
N4	C11	1.360096
N4	H36	1.009724
C5	C6	1.525360
C5	C8	1.528781
C5	C7	1.528296
C6	H27	1.089535
C6	H28	1.090112
C6	H29	1.089932
C7	H32	1.090267
C7	H31	1.090560
C7	H30	1.087266
C8	H33	1.090206
C8	H34	1.090605
C8	H35	1.087059
C9	C10	1.501313
C10	C12	1.388738
C10	C13	1.390274
C11	C14	1.485918
C12	C15	1.392449
C12	H37	1.083716
C13	H38	1.085049
C13	C16	1.390595
C14	C18	1.393390
C14	C19	1.394988
C15	C17	1.390959
C15	C21	1.498749
C16	C22	1.499086
C16	C17	1.392822
C17	H39	1.084902
C18	C23	1.384317
C18	H40	1.081800
C19	C24	1.384259
C19	H41	1.082937
C20	C23	1.392332
C20	C25	1.500086
C20	C24	1.393345
C21	H44	1.089493
C21	H42	1.091673
C21	H43	1.089524
C22	H45	1.092829
C22	H47	1.089718
C22	H46	1.089203
C23	H48	1.083268
C24	H49	1.083082
C25	H50	1.091693
C25	C26	1.527127
C25	H51	1.091683
C26	H54	1.090338
C26	H53	1.090973
C26	H52	1.091272

Solvation input


CPCM Dielectric	-0.04971714Eh
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	-1115.28632066	Eh
Nuclear Repulsion	2481.37462342	Eh
Electronic Energy	-3596.66094408	Eh
One Electron Energy	-6447.43210414	Eh
Two Electron Energy	2850.77116005	Eh
Potential Energy	-2225.51178767	Eh
Kinetic Energy	1110.22546701	Eh
Virial Ratio	2.00455840
Dispersion correction	-0.034180365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.48038	-4.81711	2.66327
y	0.14225	0.69381	0.83606
z	-7.39637	4.59763	-2.79874
μ [Debye]			10.04733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.28632066	Eh
Final Single Point Energy	-1115.32050102
CPCM Dielectric	-0.04971714	Eh
Nuclear Repulsion	2481.37462342	Eh
Dispersion correction	-0.034180365	Eh

Report data

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