Tebufenozide_CONF29_water

Title:	Tebufenozide_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344420
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_CONF29_water
O	-3.577216	-1.545623	0.323751
O	-0.946633	0.938419	-1.970018
N	-2.370357	0.382620	0.298701
N	-1.091929	0.865849	0.283518
C	-3.521462	1.338632	0.295279
C	-4.380971	1.128060	-0.950812
C	-4.345283	1.159278	1.570919
C	-2.981391	2.766012	0.273307
C	-2.501640	-0.969779	0.329433
C	-1.218753	-1.742903	0.395279
C	-0.408779	1.014283	-0.875315
C	-0.668761	-2.044512	1.634670
C	-0.611496	-2.181932	-0.772609
C	1.047116	1.254913	-0.722939
C	0.512706	-2.775838	1.716540
C	0.576844	-2.904631	-0.713600
C	1.122893	-3.188791	0.534674
C	1.787271	0.643040	0.286838
C	1.703990	2.037734	-1.669905
C	3.823556	1.613249	-0.586172
C	1.129095	-3.079157	3.049643
C	1.244635	-3.363566	-1.975119
C	3.160400	0.820059	0.346678
C	3.072735	2.223286	-1.590920
C	5.304197	1.840940	-0.491800
C	5.634043	3.066640	0.355717
H	-4.873854	0.158952	-0.966328
H	-5.160241	1.890584	-0.981952
H	-3.783598	1.224615	-1.857370
H	-5.127628	1.918534	1.603298
H	-3.724188	1.286268	2.458706
H	-4.831898	0.188422	1.628890
H	-3.833004	3.446164	0.292771
H	-2.362849	2.994589	1.141418
H	-2.413194	2.988180	-0.630054
H	-0.646769	1.030683	1.175402
H	-1.152660	-1.698090	2.541350
H	-1.052609	-1.949737	-1.735114
H	2.049898	-3.749064	0.589010
H	1.309051	-0.003261	1.012935
H	1.143506	2.509661	-2.466560
H	0.392500	-3.472743	3.750586
H	1.932694	-3.809041	2.961282
H	1.550279	-2.178979	3.501138
H	0.655830	-4.134731	-2.474873
H	1.360454	-2.542319	-2.683227
H	2.231719	-3.778604	-1.776779
H	3.725828	0.322787	1.125531
H	3.570387	2.842723	-2.327415
H	5.784925	0.960566	-0.060838
H	5.719313	1.971083	-1.493161
H	6.712165	3.220554	0.409682
H	5.260884	2.953831	1.374439
H	5.188760	3.968861	-0.065235

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	1.220038
O2	C11	1.222054
N3	C9	1.359104
N3	N4	1.366791
N3	C5	1.496333
N4	C11	1.353374
N4	H36	1.010344
C5	C7	1.529087
C5	C8	1.526294
C5	C6	1.528345
C6	H29	1.089965
C6	H28	1.090722
C6	H27	1.087357
C7	H31	1.090895
C7	H30	1.090680
C7	H32	1.087528
C8	H33	1.090060
C8	H35	1.090077
C8	H34	1.090164
C9	C10	1.499285
C10	C12	1.389082
C10	C13	1.387613
C11	C14	1.483493
C12	C15	1.391907
C12	H37	1.084544
C13	C16	1.392095
C13	H38	1.083933
C14	C19	1.393211
C14	C18	1.393509
C15	C17	1.392719
C15	C21	1.499700
C16	C17	1.391799
C16	C22	1.499332
C17	H39	1.084526
C18	C23	1.385785
C18	H40	1.083336
C19	C24	1.383521
C19	H41	1.082366
C20	C25	1.501015
C20	C24	1.394774
C20	C23	1.392528
C21	H43	1.089178
C21	H44	1.091588
C21	H42	1.090323
C22	H46	1.090540
C22	H45	1.091394
C22	H47	1.089004
C23	H48	1.083328
C24	H49	1.083413
C25	H50	1.091735
C25	C26	1.526245
C25	H51	1.091779
C26	H52	1.090389
C26	H54	1.090633
C26	H53	1.090765

Solvation input


CPCM Dielectric	-0.04789874Eh
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	-1115.29074222	Eh
Nuclear Repulsion	2413.28287006	Eh
Electronic Energy	-3528.57361228	Eh
One Electron Energy	-6311.07877454	Eh
Two Electron Energy	2782.50516225	Eh
Potential Energy	-2225.50669427	Eh
Kinetic Energy	1110.21595205	Eh
Virial Ratio	2.00457099
Dispersion correction	-0.030701982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.74272	-5.75205	2.99067
y	8.01070	-6.45753	1.55318
z	6.16047	-4.08408	2.07639
μ [Debye]			10.06111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.29074222	Eh
Final Single Point Energy	-1115.3214442
CPCM Dielectric	-0.04789874	Eh
Nuclear Repulsion	2413.28287006	Eh
Dispersion correction	-0.030701982	Eh

Report data

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