Tebufenozide_CONF42_water

Title:	Tebufenozide_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344407
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_CONF42_water
O	-3.364810	-1.717630	0.219940
O	-1.070526	0.976319	-1.944814
N	-2.520424	0.396087	0.269008
N	-1.340906	1.093942	0.285015
C	-3.814467	1.133295	0.142216
C	-4.524634	0.756893	-1.158553
C	-4.696109	0.833117	1.354286
C	-3.527886	2.631308	0.119830
C	-2.412064	-0.960385	0.300143
C	-1.016365	-1.489756	0.455966
C	-0.580955	1.158518	-0.840077
C	-0.432874	-1.540982	1.718852
C	-0.315901	-1.922098	-0.658492
C	0.875364	1.389863	-0.656995
C	0.866340	-2.007609	1.871207
C	1.001542	-2.363897	-0.531597
C	1.572416	-2.400359	0.733449
C	1.514517	1.313718	0.580937
C	1.658567	1.541528	-1.801844
C	3.681029	1.480939	-0.479802
C	1.513201	-2.070217	3.222255
C	1.789897	-2.733417	-1.751759
C	2.895513	1.360164	0.663329
C	3.037784	1.588547	-1.711660
C	5.176982	1.413808	-0.393153
C	5.665888	-0.030447	-0.489684
H	-4.854684	-0.278884	-1.176596
H	-5.409914	1.382938	-1.275650
H	-3.880618	0.927967	-2.021034
H	-5.611846	1.421893	1.288531
H	-4.191844	1.106978	2.282100
H	-4.986890	-0.213206	1.417473
H	-4.482497	3.153974	0.058538
H	-3.025421	2.973877	1.024423
H	-2.935655	2.932510	-0.744268
H	-0.942465	1.264406	1.195853
H	-0.987196	-1.198883	2.585691
H	-0.775711	-1.884990	-1.639251
H	2.597813	-2.738271	0.840391
H	0.963990	1.191479	1.503738
H	1.190870	1.604736	-2.774919
H	0.899138	-1.591336	3.983710
H	1.679598	-3.103104	3.533063
H	2.486912	-1.578697	3.216923
H	1.226259	-3.394794	-2.410271
H	2.039789	-1.841685	-2.330987
H	2.724283	-3.229585	-1.492899
H	3.369570	1.282138	1.634268
H	3.626258	1.695386	-2.614898
H	5.622354	2.003920	-1.196335
H	5.513886	1.849860	0.549238
H	6.753493	-0.077905	-0.429586
H	5.362766	-0.486492	-1.433006
H	5.259484	-0.638746	0.319529

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	1.219663
O2	C11	1.222015
N3	C9	1.361149
N3	N4	1.370591
N3	C5	1.494690
N4	H36	1.008682
N4	C11	1.359238
C5	C8	1.525343
C5	C6	1.529057
C5	C7	1.528566
C6	H29	1.089907
C6	H27	1.087241
C6	H28	1.090580
C7	H32	1.087813
C7	H31	1.090927
C7	H30	1.090667
C8	H34	1.090006
C8	H35	1.090012
C8	H33	1.090054
C9	C10	1.500830
C10	C12	1.392109
C10	C13	1.385491
C11	C14	1.485902
C12	H37	1.084304
C12	C15	1.388852
C13	H38	1.083831
C13	C16	1.395330
C14	C19	1.395381
C14	C18	1.395274
C15	C17	1.395453
C15	C21	1.499226
C16	C22	1.498948
C16	C17	1.388369
C17	H39	1.084924
C18	C23	1.384231
C18	H40	1.081473
C19	C24	1.382962
C19	H41	1.081485
C20	C25	1.499963
C20	C24	1.393850
C20	C23	1.392254
C21	H42	1.089135
C21	H44	1.090749
C21	H43	1.091396
C22	H46	1.092308
C22	H45	1.090296
C22	H47	1.089159
C23	H48	1.083301
C24	H49	1.083307
C25	C26	1.527815
C25	H51	1.091671
C25	H50	1.091645
C26	H52	1.090298
C26	H53	1.090741
C26	H54	1.090879

Solvation input


CPCM Dielectric	-0.04826593Eh
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	-1115.28683516	Eh
Nuclear Repulsion	2464.86584962	Eh
Electronic Energy	-3580.15268477	Eh
One Electron Energy	-6414.42518350	Eh
Two Electron Energy	2834.27249872	Eh
Potential Energy	-2225.50433874	Eh
Kinetic Energy	1110.21750358	Eh
Virial Ratio	2.00456607
Dispersion correction	-0.033152119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.31276	-5.43543	2.87733
y	2.33517	-0.63531	1.69986
z	4.20064	-2.12213	2.07851
μ [Debye]			10.00344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.28683516	Eh
Final Single Point Energy	-1115.31998728
CPCM Dielectric	-0.04826593	Eh
Nuclear Repulsion	2464.86584962	Eh
Dispersion correction	-0.033152119	Eh

Report data

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