Tebufenozide_CONF39_water

Title:	Tebufenozide_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344411
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_CONF39_water
O	-3.533526	-1.538397	-0.079475
O	-0.752649	0.603536	-1.903017
N	-2.424227	0.416805	0.249667
N	-1.173265	0.968432	0.288368
C	-3.607035	1.325412	0.134924
C	-3.141419	2.762773	0.354341
C	-4.231791	1.225854	-1.257516
C	-4.625069	0.987099	1.223757
C	-2.490719	-0.939097	0.130415
C	-1.202718	-1.696963	0.238629
C	-0.360163	0.934349	-0.795564
C	-0.380348	-1.617793	1.359918
C	-0.855100	-2.519685	-0.822708
C	1.060373	1.247837	-0.502875
C	0.809429	-2.330705	1.409344
C	0.336349	-3.242018	-0.797202
C	1.155876	-3.128207	0.318513
C	1.445550	2.172338	0.464832
C	2.038257	0.529736	-1.187153
C	3.772363	1.627215	0.092021
C	1.731437	-2.207521	2.584687
C	0.711744	-4.121417	-1.951488
C	2.787850	2.362288	0.748417
C	3.376382	0.713563	-0.883159
C	5.225222	1.846341	0.398403
C	5.836550	2.925658	-0.490718
H	-4.019953	3.407843	0.335853
H	-2.655564	2.901470	1.320968
H	-2.466023	3.109248	-0.427730
H	-4.668018	0.249060	-1.454714
H	-3.495248	1.436986	-2.032927
H	-5.029345	1.964393	-1.348380
H	-4.181852	1.085109	2.215712
H	-5.458306	1.687717	1.163109
H	-5.035269	-0.014668	1.127652
H	-0.779283	1.123590	1.205258
H	-0.661167	-0.994894	2.201807
H	-1.501811	-2.584909	-1.690116
H	2.090804	-3.677451	0.345178
H	0.707309	2.760966	0.995649
H	1.752921	-0.197105	-1.936801
H	2.221226	-3.153896	2.812339
H	2.519631	-1.478881	2.382317
H	1.203432	-1.874228	3.477252
H	0.674933	-3.576670	-2.895398
H	1.716232	-4.525361	-1.835777
H	0.024266	-4.963677	-2.043515
H	3.074017	3.087371	1.500639
H	4.125653	0.130015	-1.404463
H	5.338220	2.132549	1.445945
H	5.773060	0.911398	0.264269
H	5.773825	2.651790	-1.544499
H	6.888541	3.077063	-0.246979
H	5.323629	3.879648	-0.361934

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	1.220926
O2	C11	1.220629
N3	C9	1.362759
N3	N4	1.367734
N3	C5	1.495917
N4	C11	1.355435
N4	H36	1.009942
C5	C7	1.529419
C5	C6	1.526744
C5	C8	1.528531
C6	H27	1.090082
C6	H28	1.090715
C6	H29	1.089881
C7	H31	1.090108
C7	H32	1.090774
C7	H30	1.087799
C8	H33	1.090881
C8	H34	1.090334
C8	H35	1.086755
C9	C10	1.498338
C10	C12	1.392785
C10	C13	1.387136
C11	C14	1.483868
C12	H37	1.084269
C12	C15	1.387896
C13	H38	1.083922
C13	C16	1.393544
C14	C18	1.392667
C14	C19	1.392897
C15	C17	1.394972
C15	C21	1.498901
C16	C17	1.389028
C16	C22	1.498880
C17	H39	1.084652
C18	C23	1.385017
C18	H40	1.083166
C19	C24	1.384479
C19	H41	1.082445
C20	C25	1.500895
C20	C23	1.393002
C20	C24	1.393749
C21	H44	1.089287
C21	H43	1.092300
C21	H42	1.089653
C22	H45	1.090445
C22	H46	1.088832
C22	H47	1.091099
C23	H48	1.083270
C24	H49	1.083371
C25	H51	1.091896
C25	H50	1.091800
C25	C26	1.526166
C26	H52	1.090593
C26	H53	1.090421
C26	H54	1.090766

Solvation input


CPCM Dielectric	-0.05074046Eh
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	-1115.28976902	Eh
Nuclear Repulsion	2424.55549214	Eh
Electronic Energy	-3539.84526116	Eh
One Electron Energy	-6333.96644304	Eh
Two Electron Energy	2794.12118188	Eh
Potential Energy	-2225.51953280	Eh
Kinetic Energy	1110.22976378	Eh
Virial Ratio	2.00455762
Dispersion correction	-0.030752722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.36271	-5.61130	2.75141
y	8.06858	-6.27328	1.79531
z	4.16974	-1.79582	2.37393
μ [Debye]			10.30256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.28976902	Eh
Final Single Point Energy	-1115.32052174
CPCM Dielectric	-0.05074046	Eh
Nuclear Repulsion	2424.55549214	Eh
Dispersion correction	-0.030752722	Eh

Report data

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