Tebufenozide_CONF20_water

Title:	Tebufenozide_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344423
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_CONF20_water
O	-3.330346	-1.727672	-0.116846
O	-1.021109	1.173347	-1.840311
N	-2.525246	0.362857	0.275393
N	-1.360474	1.076645	0.387303
C	-3.833588	1.084569	0.240343
C	-3.577880	2.571381	0.464739
C	-4.506605	0.911253	-1.121721
C	-4.737055	0.577366	1.364456
C	-2.388035	-0.979259	0.084103
C	-0.981167	-1.502810	0.104325
C	-0.573638	1.258986	-0.708157
C	-0.434336	-1.944219	-1.093505
C	-0.223700	-1.525007	1.270219
C	0.873227	1.453643	-0.432411
C	0.890791	-2.366658	-1.148756
C	1.098211	-1.957710	1.240866
C	1.639766	-2.362556	0.023208
C	1.380021	1.872556	0.797650
C	1.766246	1.059929	-1.427729
C	3.638505	1.424276	0.055935
C	1.501450	-2.798509	-2.447704
C	1.945991	-1.920347	2.477536
C	2.744758	1.862707	1.030518
C	3.127791	1.038522	-1.181197
C	5.102286	1.295153	0.356353
C	5.434070	-0.108769	0.857581
H	-3.099581	2.773993	1.423192
H	-2.974210	3.015656	-0.326530
H	-4.541306	3.081176	0.464903
H	-4.804386	-0.115615	-1.319810
H	-3.850602	1.240819	-1.927430
H	-5.408341	1.523802	-1.156135
H	-5.015637	-0.467158	1.245572
H	-4.257860	0.697718	2.336938
H	-5.657920	1.161349	1.375878
H	-0.949133	1.088456	1.308601
H	-1.027537	-1.921732	-2.000262
H	-0.653026	-1.179062	2.204471
H	2.678681	-2.673407	-0.013269
H	0.730593	2.224535	1.589846
H	1.396207	0.730583	-2.389556
H	1.399395	-3.875602	-2.594717
H	1.022464	-2.309347	-3.295255
H	2.565938	-2.567547	-2.481471
H	2.405318	-0.936368	2.600486
H	1.360125	-2.116621	3.374946
H	2.753129	-2.650598	2.431772
H	3.120543	2.189613	1.992337
H	3.803323	0.702301	-1.958617
H	5.686154	1.508105	-0.541316
H	5.393552	2.030462	1.108662
H	4.879292	-0.345000	1.767140
H	6.497368	-0.202060	1.080347
H	5.181136	-0.862721	0.110608

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	1.220022
O2	C11	1.220384
N3	N4	1.370661
N3	C9	1.362606
N3	C5	1.494609
N4	H36	1.009025
N4	C11	1.361026
C5	C6	1.525238
C5	C8	1.528770
C5	C7	1.529120
C6	H27	1.090162
C6	H29	1.089991
C6	H28	1.089910
C7	H30	1.087369
C7	H32	1.090655
C7	H31	1.090009
C8	H34	1.090795
C8	H33	1.087553
C8	H35	1.090486
C9	C10	1.501264
C10	C13	1.390524
C10	C12	1.388763
C11	C14	1.485714
C12	C15	1.391930
C12	H37	1.083790
C13	H38	1.084816
C13	C16	1.391238
C14	C19	1.393970
C14	C18	1.394768
C15	C17	1.390856
C15	C21	1.498888
C16	C22	1.499827
C16	C17	1.392793
C17	H39	1.085036
C18	C23	1.384497
C18	H40	1.083153
C19	C24	1.383850
C19	H41	1.081901
C20	C25	1.499860
C20	C24	1.392886
C20	C23	1.393132
C21	H43	1.089518
C21	H42	1.091860
C21	H44	1.089779
C22	H45	1.092846
C22	H46	1.089544
C22	H47	1.089418
C23	H48	1.083133
C24	H49	1.083407
C25	H51	1.091551
C25	C26	1.527189
C25	H50	1.091815
C26	H53	1.090381
C26	H54	1.091049
C26	H52	1.091275

Solvation input


CPCM Dielectric	-0.04926637Eh
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	-1115.28610678	Eh
Nuclear Repulsion	2483.90494029	Eh
Electronic Energy	-3599.19104707	Eh
One Electron Energy	-6452.50538156	Eh
Two Electron Energy	2853.31433449	Eh
Potential Energy	-2225.50720525	Eh
Kinetic Energy	1110.22109847	Eh
Virial Ratio	2.00456216
Dispersion correction	-0.034391479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.75959	-4.99854	2.76106
y	1.60943	-0.19595	1.41348
z	6.42847	-4.04212	2.38636
μ [Debye]			9.94751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.28610678	Eh
Final Single Point Energy	-1115.32049826
CPCM Dielectric	-0.04926637	Eh
Nuclear Repulsion	2483.90494029	Eh
Dispersion correction	-0.034391479	Eh

Report data

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