Tebufenozide_CONF47_water

Title:	Tebufenozide_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344403
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_CONF47_water
O	-3.578261	-1.571959	0.250988
O	-0.892773	0.975027	-1.937579
N	-2.411344	0.381032	0.260233
N	-1.143814	0.890573	0.306292
C	-3.581294	1.312186	0.199186
C	-4.377771	1.076126	-1.083649
C	-4.458846	1.122908	1.437034
C	-3.071165	2.750624	0.192797
C	-2.515680	-0.973882	0.293211
C	-1.222059	-1.722385	0.412684
C	-0.407322	1.048745	-0.818428
C	-0.731428	-2.032305	1.677620
C	-0.547702	-2.135938	-0.724874
C	1.038853	1.290634	-0.597092
C	0.453563	-2.745310	1.812239
C	0.649228	-2.842426	-0.611681
C	1.132129	-3.135580	0.657481
C	1.729757	0.687680	0.454448
C	1.744986	2.060986	-1.514603
C	3.814180	1.636505	-0.335428
C	1.020480	-3.057883	3.164895
C	1.396410	-3.258029	-1.843179
C	3.096588	0.858905	0.574341
C	3.112168	2.241735	-1.375940
C	5.305897	1.763998	-0.174670
C	5.978546	2.822337	-1.031705
H	-4.850659	0.097368	-1.114856
H	-5.169563	1.822671	-1.157712
H	-3.740407	1.177640	-1.962075
H	-5.255826	1.867441	1.429323
H	-3.881577	1.266301	2.351503
H	-4.929179	0.143328	1.478357
H	-3.936984	3.412380	0.166589
H	-2.500174	2.997884	1.087920
H	-2.465141	2.979436	-0.683853
H	-0.743902	1.057510	1.218952
H	-1.269122	-1.707899	2.561563
H	-0.940586	-1.899865	-1.707088
H	2.062827	-3.684320	0.754061
H	1.216730	0.055010	1.168485
H	1.226755	2.532636	-2.339601
H	1.848306	-2.387575	3.404458
H	0.273176	-2.948276	3.949725
H	1.410757	-4.074865	3.208360
H	2.317885	-3.782206	-1.594091
H	0.795068	-3.918650	-2.469460
H	1.659481	-2.392765	-2.453634
H	3.620534	0.371567	1.388021
H	3.629952	2.857830	-2.098976
H	5.523957	1.953960	0.879167
H	5.754079	0.789055	-0.389432
H	7.044518	2.859959	-0.808799
H	5.567679	3.815442	-0.845123
H	5.878295	2.612890	-2.097077

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	1.220064
O2	C11	1.222128
N3	N4	1.366889
N3	C9	1.359325
N3	C5	1.496515
N4	H36	1.010320
N4	C11	1.353674
C5	C8	1.526229
C5	C7	1.529115
C5	C6	1.528321
C6	H29	1.090032
C6	H28	1.090756
C6	H27	1.087458
C7	H31	1.090896
C7	H30	1.090672
C7	H32	1.087427
C8	H34	1.090144
C8	H35	1.090016
C8	H33	1.090069
C9	C10	1.499328
C10	C12	1.391701
C10	C13	1.385576
C11	C14	1.482876
C12	C15	1.389497
C12	H37	1.084301
C13	C16	1.394482
C13	H38	1.083897
C14	C19	1.390645
C14	C18	1.395220
C15	C17	1.395073
C15	C21	1.499592
C16	C17	1.389210
C16	C22	1.499198
C17	H39	1.084731
C18	C23	1.382722
C18	H40	1.083198
C19	C24	1.386032
C19	H41	1.082423
C20	C23	1.395450
C20	C25	1.505761
C20	C24	1.393481
C21	H42	1.091787
C21	H44	1.090164
C21	H43	1.089236
C22	H47	1.091120
C22	H46	1.090990
C22	H45	1.089001
C23	H48	1.083556
C24	H49	1.081875
C25	H50	1.092798
C25	C26	1.518897
C25	H51	1.094305
C26	H53	1.090817
C26	H54	1.090383
C26	H52	1.089678

Solvation input


CPCM Dielectric	-0.04763455Eh
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	-1115.28964857	Eh
Nuclear Repulsion	2412.67162812	Eh
Electronic Energy	-3527.96127669	Eh
One Electron Energy	-6309.90233293	Eh
Two Electron Energy	2781.94105624	Eh
Potential Energy	-2225.50099658	Eh
Kinetic Energy	1110.21134801	Eh
Virial Ratio	2.00457417
Dispersion correction	-0.030652692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.15633	-6.19699	2.95933
y	7.27928	-5.76990	1.50938
z	3.58344	-1.41546	2.16798
μ [Debye]			10.08296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.28964857	Eh
Final Single Point Energy	-1115.32030126
CPCM Dielectric	-0.04763455	Eh
Nuclear Repulsion	2412.67162812	Eh
Dispersion correction	-0.030652692	Eh

Report data

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