Tebufenozide_CONF45_water

Title:	Tebufenozide_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344405
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_CONF45_water
O	-3.505339	-1.583981	0.059029
O	-0.911693	0.712016	-2.063628
N	-2.379630	0.387795	0.203463
N	-1.118796	0.914159	0.175401
C	-3.560376	1.303535	0.114066
C	-4.471865	1.067781	1.318288
C	-3.068174	2.747165	0.165051
C	-4.317789	1.096199	-1.197467
C	-2.461531	-0.968504	0.201519
C	-1.173492	-1.702898	0.414407
C	-0.410988	0.961972	-0.976919
C	-0.625777	-1.774286	1.692733
C	-0.572971	-2.361067	-0.645564
C	1.020924	1.317653	-0.828484
C	0.534949	-2.502018	1.916638
C	0.607127	-3.079045	-0.446972
C	1.143332	-3.137089	0.832743
C	1.654303	2.008727	-1.861758
C	1.771193	0.911695	0.269743
C	3.764811	1.904277	-0.676504
C	1.128498	-2.608629	3.289524
C	1.271186	-3.768598	-1.601045
C	2.999954	2.305456	-1.775816
C	3.127825	1.199064	0.338906
C	5.231296	2.243912	-0.640931
C	5.990658	1.779910	0.589562
H	-5.294648	1.783134	1.292000
H	-4.908339	0.071593	1.333015
H	-3.930549	1.219982	2.253255
H	-3.940933	3.399952	0.146807
H	-2.448375	3.011349	-0.692005
H	-2.515339	2.970009	1.078255
H	-5.116011	1.836424	-1.268947
H	-3.662300	1.232322	-2.057256
H	-4.778355	0.113862	-1.269140
H	-0.709535	1.193207	1.055621
H	-1.104763	-1.257921	2.517112
H	-1.008151	-2.306140	-1.636924
H	2.060144	-3.693749	0.995047
H	1.090991	2.327036	-2.729426
H	1.321127	0.339383	1.071927
H	1.032601	-3.622748	3.681522
H	2.192392	-2.369264	3.282209
H	0.637614	-1.935729	3.991327
H	0.621610	-4.531964	-2.032079
H	1.505922	-3.063383	-2.399758
H	2.198911	-4.252469	-1.299141
H	3.473596	2.855543	-2.580395
H	3.684158	0.854672	1.200418
H	5.701080	1.827067	-1.536214
H	5.332383	3.328030	-0.743018
H	5.587411	2.213922	1.505314
H	7.035526	2.081011	0.518509
H	5.969976	0.694582	0.696137

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	1.220103
O2	C11	1.222342
N3	N4	1.366583
N3	C9	1.358771
N3	C5	1.496908
N4	H36	1.010025
N4	C11	1.353189
C5	C8	1.528653
C5	C7	1.526083
C5	C6	1.528575
C6	H29	1.091032
C6	H27	1.090593
C6	H28	1.087712
C7	H30	1.090033
C7	H32	1.090517
C7	H31	1.090178
C8	H34	1.089694
C8	H33	1.090963
C8	H35	1.087310
C9	C10	1.497899
C10	C12	1.392554
C10	C13	1.384684
C11	C14	1.482874
C12	H37	1.084279
C12	C15	1.388169
C13	C16	1.395551
C13	H38	1.084063
C14	C18	1.395137
C14	C19	1.390614
C15	C21	1.499494
C15	C17	1.395806
C16	C17	1.388724
C16	C22	1.499447
C17	H39	1.084784
C18	C23	1.380656
C18	H40	1.082353
C19	C24	1.388458
C19	H41	1.083328
C20	C24	1.390731
C20	C25	1.505721
C20	C23	1.398012
C21	H44	1.089169
C21	H42	1.091465
C21	H43	1.090513
C22	H45	1.091085
C22	H46	1.091042
C22	H47	1.089014
C23	H48	1.083642
C24	H49	1.081811
C25	H51	1.093596
C25	C26	1.518566
C25	H50	1.093613
C26	H52	1.090677
C26	H53	1.089706
C26	H54	1.090744

Solvation input


CPCM Dielectric	-0.04931552Eh
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	-1115.29068901	Eh
Nuclear Repulsion	2406.20758511	Eh
Electronic Energy	-3521.49827411	Eh
One Electron Energy	-6297.13359980	Eh
Two Electron Energy	2775.63532569	Eh
Potential Energy	-2225.50200112	Eh
Kinetic Energy	1110.21131211	Eh
Virial Ratio	2.00457514
Dispersion correction	-0.029943406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.91004	-6.00207	2.90797
y	6.07352	-4.16319	1.91033
z	7.02989	-4.84878	2.18111
μ [Debye]			10.43774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.29068901	Eh
Final Single Point Energy	-1115.32063241
CPCM Dielectric	-0.04931552	Eh
Nuclear Repulsion	2406.20758511	Eh
Dispersion correction	-0.029943406	Eh

Report data

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