Tebufenozide_CONF30_water

Title:	Tebufenozide_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344418
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_CONF30_water
O	-3.513584	-1.559281	0.285429
O	-0.899999	0.586561	-1.954791
N	-2.469440	0.460782	0.268931
N	-1.236145	1.051692	0.229664
C	-3.691704	1.305013	0.100435
C	-4.417912	0.947011	-1.197117
C	-4.607611	1.132640	1.312095
C	-3.267637	2.768610	0.023906
C	-2.487122	-0.900430	0.335660
C	-1.155976	-1.580243	0.449232
C	-0.456269	0.945651	-0.875920
C	-0.327659	-1.395687	1.552686
C	-0.763591	-2.414578	-0.587029
C	0.989213	1.196787	-0.644248
C	0.914036	-2.013724	1.609070
C	0.481749	-3.040690	-0.554631
C	1.305295	-2.823399	0.542935
C	1.471708	2.074883	0.324057
C	1.893320	0.430172	-1.376948
C	3.741191	1.372383	-0.135371
C	1.843701	-1.769403	2.759861
C	0.912434	-3.929053	-1.683283
C	2.833591	2.164946	0.563781
C	3.249793	0.512370	-1.115733
C	5.215541	1.466416	0.129812
C	5.903301	2.455051	-0.807009
H	-5.249443	1.637164	-1.344534
H	-3.751723	1.039925	-2.055164
H	-4.828614	-0.059766	-1.190825
H	-4.083519	1.380324	2.236333
H	-5.004366	0.123934	1.403400
H	-5.457253	1.810455	1.221220
H	-2.642617	2.977057	-0.844771
H	-4.168303	3.375529	-0.070094
H	-2.741111	3.100311	0.919013
H	-0.817698	1.264168	1.123557
H	-0.640876	-0.753964	2.368865
H	-1.414016	-2.558705	-1.442136
H	2.281876	-3.294705	0.571178
H	0.798842	2.705318	0.893096
H	1.535005	-0.258707	-2.130670
H	2.556778	-0.978255	2.517133
H	1.305305	-1.458796	3.654473
H	2.422456	-2.660017	3.003783
H	0.392198	-4.888295	-1.649158
H	0.690028	-3.478829	-2.651262
H	1.981501	-4.134397	-1.644466
H	3.195161	2.852783	1.318578
H	3.937531	-0.112250	-1.673209
H	5.383232	1.769104	1.165195
H	5.669528	0.480404	0.010779
H	5.776139	2.164555	-1.850601
H	6.973301	2.500065	-0.602014
H	5.497553	3.460315	-0.687540

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	1.220751
O2	C11	1.220576
N3	C9	1.362961
N3	C5	1.495007
N3	N4	1.368113
N4	C11	1.357117
N4	H36	1.009598
C5	C7	1.528633
C5	C8	1.525715
C5	C6	1.529439
C6	H28	1.090269
C6	H27	1.090636
C6	H29	1.087343
C7	H30	1.090979
C7	H32	1.090680
C7	H31	1.087768
C8	H33	1.090275
C8	H34	1.090131
C8	H35	1.090171
C9	C10	1.498998
C10	C12	1.392042
C10	C13	1.387054
C11	C14	1.485315
C12	H37	1.084464
C12	C15	1.388148
C13	C16	1.394252
C13	H38	1.083990
C14	C18	1.393366
C14	C19	1.393541
C15	C17	1.394740
C15	C21	1.499430
C16	C17	1.389278
C16	C22	1.499511
C17	H39	1.084729
C18	C23	1.385750
C18	H40	1.083514
C19	C24	1.383838
C19	H41	1.082146
C20	C24	1.393630
C20	C25	1.500957
C20	C23	1.393093
C21	H43	1.089347
C21	H42	1.092388
C21	H44	1.089793
C22	H46	1.090481
C22	H47	1.089301
C22	H45	1.091767
C23	H48	1.083315
C24	H49	1.083473
C25	H50	1.091677
C25	C26	1.525794
C25	H51	1.092013
C26	H52	1.090707
C26	H53	1.090389
C26	H54	1.090624

Solvation input


CPCM Dielectric	-0.05014988Eh
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	-1115.28809956	Eh
Nuclear Repulsion	2442.80558327	Eh
Electronic Energy	-3558.09368283	Eh
One Electron Energy	-6370.41815999	Eh
Two Electron Energy	2812.32447716	Eh
Potential Energy	-2225.50585033	Eh
Kinetic Energy	1110.21775077	Eh
Virial Ratio	2.00456699
Dispersion correction	-0.031832084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.75259	-5.91604	2.83655
y	7.46377	-5.58163	1.88214
z	3.01711	-0.98410	2.03301
μ [Debye]			10.07836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.28809956	Eh
Final Single Point Energy	-1115.31993164
CPCM Dielectric	-0.05014988	Eh
Nuclear Repulsion	2442.80558327	Eh
Dispersion correction	-0.031832084	Eh

Report data

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