Tebufenozide_CONF34_gas

Title:	Tebufenozide_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344467
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_CONF34_gas
O	-3.466750	-1.376918	-0.439183
O	-0.570643	0.332068	-1.872010
N	-2.227996	0.379057	0.321343
N	-0.932265	0.819998	0.310624
C	-3.300301	1.402493	0.169389
C	-4.520251	0.981336	0.993687
C	-2.788021	2.724266	0.743792
C	-3.677372	1.608330	-1.298215
C	-2.426455	-0.950217	-0.000325
C	-1.283126	-1.870865	0.294120
C	-0.158927	0.755253	-0.817933
C	-0.704581	-1.920546	1.558231
C	-0.870600	-2.755022	-0.688436
C	1.238288	1.231838	-0.623412
C	0.293352	-2.840040	1.845491
C	0.138310	-3.677923	-0.431105
C	0.708129	-3.703943	0.835042
C	1.568708	2.254134	0.261299
C	2.246168	0.643963	-1.380530
C	3.900216	2.072347	-0.346118
C	0.925538	-2.899641	3.206244
C	0.568024	-4.646413	-1.494246
C	2.883695	2.669302	0.391961
C	3.558439	1.055260	-1.233974
C	5.318101	2.556524	-0.236600
C	5.611636	3.683313	-1.225621
H	-4.240123	0.786789	2.030355
H	-5.248744	1.793170	0.994515
H	-5.008846	0.096943	0.596634
H	-1.964796	3.143111	0.166409
H	-2.470573	2.624660	1.784078
H	-3.601172	3.449738	0.722377
H	-4.449369	2.376164	-1.374339
H	-2.821325	1.935891	-1.886578
H	-4.065563	0.696370	-1.744172
H	-0.479978	0.921953	1.204300
H	-1.053254	-1.252796	2.339119
H	-1.335332	-2.715748	-1.665624
H	1.493571	-4.422333	1.045911
H	0.799067	2.760374	0.831787
H	1.993860	-0.142959	-2.078491
H	1.953605	-2.533756	3.181791
H	0.379674	-2.293682	3.928700
H	0.955494	-3.920132	3.589079
H	1.555282	-5.059481	-1.290327
H	-0.128777	-5.483887	-1.563055
H	0.600154	-4.173568	-2.475654
H	3.122632	3.474195	1.077057
H	4.334296	0.577326	-1.820431
H	5.513301	2.903615	0.780748
H	6.005338	1.726259	-0.414571
H	4.962988	4.541304	-1.048124
H	5.448883	3.356830	-2.252813
H	6.644896	4.020299	-1.140361

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	1.207014
O2	C11	1.208170
N3	C9	1.381964
N3	N4	1.368745
N3	C5	1.490084
N4	C11	1.369629
N4	H36	1.006785
C5	C8	1.529187
C5	C7	1.529527
C5	C6	1.531378
C6	H28	1.090769
C6	H27	1.091330
C6	H29	1.085600
C7	H32	1.089946
C7	H31	1.092195
C7	H30	1.089267
C8	H34	1.089167
C8	H33	1.091487
C8	H35	1.086849
C9	C10	1.497161
C10	C12	1.391100
C10	C13	1.384676
C11	C14	1.489020
C12	C15	1.387032
C12	H37	1.085011
C13	C16	1.391354
C13	H38	1.082781
C14	C18	1.391754
C14	C19	1.390916
C15	C21	1.501619
C15	C17	1.392615
C16	C17	1.388704
C16	C22	1.500965
C17	H39	1.085112
C18	C23	1.385145
C18	H40	1.083551
C19	C24	1.383004
C19	H41	1.081691
C20	C25	1.502271
C20	C23	1.390838
C20	C24	1.392683
C21	H44	1.090349
C21	H43	1.089540
C21	H42	1.091509
C22	H47	1.089852
C22	H45	1.089443
C22	H46	1.091618
C23	H48	1.083651
C24	H49	1.083654
C25	H50	1.092507
C25	C26	1.527736
C25	H51	1.092387
C26	H54	1.090163
C26	H53	1.090047
C26	H52	1.090137

Total SCF energy

	Value	Units
Total Energy	-1115.27314948	Eh
Nuclear Repulsion	2381.67241679	Eh
Electronic Energy	-3496.94556627	Eh
One Electron Energy	-6247.37038931	Eh
Two Electron Energy	2750.42482304	Eh
Potential Energy	-2225.53051887	Eh
Kinetic Energy	1110.25736939	Eh
Virial Ratio	2.00451767
Dispersion correction	-0.028601301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.45041	-5.59534	1.85507
y	9.37075	-8.47227	0.89848
z	4.63602	-3.37530	1.26072
μ [Debye]			6.14147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.27314948	Eh
Final Single Point Energy	-1115.30175078
Nuclear Repulsion	2381.67241679	Eh
Dispersion correction	-0.028601301	Eh

Report data

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