Tebufenozide_CONF35_gas

Title:	Tebufenozide_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344466
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_CONF35_gas
O	-3.487815	-1.381528	-0.345470
O	-0.603252	0.223541	-1.880322
N	-2.233036	0.400222	0.326462
N	-0.934569	0.831196	0.276903
C	-3.298612	1.425110	0.146244
C	-3.684701	1.582635	-1.324801
C	-4.516348	1.042399	0.992216
C	-2.770993	2.761520	0.671480
C	-2.442820	-0.941503	0.067707
C	-1.299709	-1.849087	0.402506
C	-0.175053	0.698342	-0.855227
C	-0.716207	-1.830883	1.665512
C	-0.880818	-2.774672	-0.537955
C	1.227558	1.174056	-0.701841
C	0.295816	-2.720842	1.991746
C	0.142148	-3.670254	-0.240910
C	0.718397	-3.626555	1.021559
C	1.574813	2.233709	0.130927
C	2.222621	0.546304	-1.443696
C	3.897270	2.010709	-0.496191
C	0.939168	-2.702441	3.348145
C	0.585552	-4.678464	-1.260754
C	2.893408	2.646536	0.226571
C	3.538802	0.956151	-1.332282
C	5.318969	2.490805	-0.426486
C	5.611477	3.555737	-1.482092
H	-2.829146	1.875925	-1.931563
H	-4.089011	0.660029	-1.733129
H	-4.446412	2.358050	-1.423466
H	-4.231709	0.881252	2.033394
H	-5.014003	0.148854	0.628436
H	-5.238469	1.859572	0.969412
H	-3.579123	3.491997	0.637413
H	-2.440721	2.692409	1.710220
H	-1.952075	3.155830	0.071126
H	-0.469489	0.969172	1.159123
H	-1.070404	-1.129611	2.413951
H	-1.348060	-2.787277	-1.514629
H	1.516567	-4.321214	1.261974
H	0.815186	2.769911	0.687157
H	1.957686	-0.270471	-2.101518
H	1.963420	-2.328998	3.294313
H	0.394158	-2.063374	4.041992
H	0.982447	-3.700400	3.784930
H	1.566291	-5.088984	-1.022975
H	-0.114619	-5.514179	-1.313785
H	0.639674	-4.240622	-2.257378
H	3.145039	3.479976	0.871776
H	4.304609	0.447465	-1.905969
H	5.524336	2.895615	0.567182
H	5.999690	1.647181	-0.560900
H	6.645369	3.895517	-1.419949
H	4.964516	4.423637	-1.354193
H	5.445444	3.168542	-2.487393

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	1.206794
O2	C11	1.208143
N3	C9	1.382458
N3	N4	1.369018
N3	C5	1.489405
N4	C11	1.369757
N4	H36	1.006801
C5	C6	1.529004
C5	C8	1.529786
C5	C7	1.531345
C6	H27	1.089107
C6	H29	1.091424
C6	H28	1.086922
C7	H32	1.090757
C7	H30	1.091347
C7	H31	1.085550
C8	H33	1.089877
C8	H34	1.092171
C8	H35	1.089280
C9	C10	1.497499
C10	C12	1.391399
C10	C13	1.384429
C11	C14	1.489009
C12	C15	1.386595
C12	H37	1.085080
C13	C16	1.391676
C13	H38	1.082759
C14	C18	1.391745
C14	C19	1.390889
C15	C21	1.501352
C15	C17	1.392894
C16	C17	1.388453
C16	C22	1.501058
C17	H39	1.085093
C18	C23	1.385015
C18	H40	1.083484
C19	C24	1.383011
C19	H41	1.081685
C20	C25	1.502191
C20	C23	1.390827
C20	C24	1.392710
C21	H44	1.090218
C21	H43	1.089434
C21	H42	1.091535
C22	H45	1.089456
C22	H47	1.089906
C22	H46	1.091545
C23	H48	1.083619
C24	H49	1.083669
C25	H50	1.092439
C25	C26	1.527725
C25	H51	1.092314
C26	H52	1.090066
C26	H54	1.090008
C26	H53	1.090031

Total SCF energy

	Value	Units
Total Energy	-1115.27309976	Eh
Nuclear Repulsion	2384.12923017	Eh
Electronic Energy	-3499.40232993	Eh
One Electron Energy	-6252.27308017	Eh
Two Electron Energy	2752.87075025	Eh
Potential Energy	-2225.53369516	Eh
Kinetic Energy	1110.26059540	Eh
Virial Ratio	2.00451471
Dispersion correction	-0.028694737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.69058	-5.80471	1.88588
y	9.67360	-8.71574	0.95786
z	4.17332	-2.97498	1.19834
μ [Debye]			6.17926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.27309976	Eh
Final Single Point Energy	-1115.3017945
Nuclear Repulsion	2384.12923017	Eh
Dispersion correction	-0.028694737	Eh

Report data

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