Tebufenozide_CONF3_water

Title:	Tebufenozide_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344419
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_CONF3_water
O	-3.393536	-1.660720	0.143355
O	-0.986190	0.854025	-1.954696
N	-2.478466	0.414349	0.281034
N	-1.284781	1.086140	0.272656
C	-3.756220	1.189758	0.215217
C	-3.427433	2.678922	0.247413
C	-4.500544	0.890290	-1.086203
C	-4.620805	0.865353	1.432360
C	-2.408659	-0.945033	0.225857
C	-1.032583	-1.543156	0.240714
C	-0.527736	1.119432	-0.855217
C	-0.618496	-2.238477	-0.885771
C	-0.180267	-1.413283	1.334043
C	0.913780	1.395868	-0.628633
C	0.665079	-2.778302	-0.950578
C	1.102795	-1.942644	1.292394
C	1.510130	-2.614643	0.139989
C	1.825886	0.766513	-1.472289
C	1.392148	2.156417	0.437196
C	3.671547	1.596435	-0.149028
C	1.112324	-3.513647	-2.177559
C	2.053220	-1.736244	2.433018
C	3.185224	0.859079	-1.225687
C	2.754201	2.259393	0.664183
C	5.137621	1.619025	0.170095
C	5.509398	0.501465	1.141973
H	-4.368607	3.228314	0.229610
H	-2.896154	2.970290	1.153548
H	-2.846296	2.998760	-0.617220
H	-3.862551	1.070232	-1.951715
H	-5.361839	1.554702	-1.165198
H	-4.872143	-0.129751	-1.138868
H	-4.088037	1.084447	2.358587
H	-5.516956	1.486537	1.412245
H	-4.945326	-0.172157	1.459346
H	-0.842514	1.207083	1.172573
H	-1.284167	-2.339729	-1.735141
H	-0.508493	-0.880840	2.220280
H	2.516404	-3.017111	0.092422
H	1.477956	0.173877	-2.307952
H	0.713686	2.689999	1.091505
H	2.192523	-3.650808	-2.189979
H	0.653880	-4.502408	-2.234368
H	0.829505	-2.979118	-3.084605
H	2.690144	-0.867388	2.248542
H	1.525198	-1.557659	3.369059
H	2.711461	-2.593330	2.571498
H	3.879032	0.341136	-1.876855
H	3.109564	2.858925	1.493433
H	5.718067	1.510133	-0.747971
H	5.407000	2.583287	0.605578
H	4.971889	0.604577	2.085582
H	6.576933	0.519117	1.363303
H	5.271125	-0.478568	0.726418

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	1.220245
O2	C11	1.220441
N3	C9	1.362291
N3	N4	1.369765
N3	C5	1.496077
N4	H36	1.009989
N4	C11	1.358795
C5	C8	1.527803
C5	C7	1.528854
C5	C6	1.525368
C6	H27	1.089934
C6	H28	1.090061
C6	H29	1.089774
C7	H30	1.090195
C7	H31	1.090648
C7	H32	1.086896
C8	H34	1.090578
C8	H33	1.090752
C8	H35	1.087414
C9	C10	1.500519
C10	C13	1.392364
C10	C12	1.387050
C11	C14	1.485169
C12	C15	1.393978
C12	H37	1.083882
C13	H38	1.084732
C13	C16	1.388599
C14	C19	1.394009
C14	C18	1.392760
C15	C17	1.389328
C15	C21	1.498747
C16	C17	1.394827
C16	C22	1.498977
C17	H39	1.084818
C18	C23	1.384623
C18	H40	1.081945
C19	H41	1.083116
C19	C24	1.384672
C20	C25	1.500574
C20	C23	1.392623
C20	C24	1.393682
C21	H42	1.088943
C21	H44	1.090156
C21	H43	1.091351
C22	H45	1.092984
C22	H46	1.089437
C22	H47	1.089520
C23	H48	1.083353
C24	H49	1.083225
C25	C26	1.526992
C25	H50	1.091614
C25	H51	1.091793
C26	H52	1.090846
C26	H53	1.090380
C26	H54	1.090837

Solvation input


CPCM Dielectric	-0.04993676Eh
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	-1115.28766614	Eh
Nuclear Repulsion	2463.48261532	Eh
Electronic Energy	-3578.77028146	Eh
One Electron Energy	-6411.68387355	Eh
Two Electron Energy	2832.91359209	Eh
Potential Energy	-2225.51197317	Eh
Kinetic Energy	1110.22430703	Eh
Virial Ratio	2.00456066
Dispersion correction	-0.033015287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.96675	-5.16484	2.80191
y	3.33646	-1.59985	1.73661
z	6.77176	-4.60891	2.16285
μ [Debye]			10.02141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.28766614	Eh
Final Single Point Energy	-1115.32068142
CPCM Dielectric	-0.04993676	Eh
Nuclear Repulsion	2463.48261532	Eh
Dispersion correction	-0.033015287	Eh

Report data

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