Tebufenozide_CONF3_gas

Title:	Tebufenozide_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344470
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_CONF3_gas
O	-3.494807	-1.483522	-0.397072
O	-0.799585	0.560628	-1.930090
N	-2.344129	0.344957	0.332555
N	-1.082631	0.875932	0.297357
C	-3.495629	1.288933	0.294258
C	-3.036126	2.635226	0.855531
C	-4.004982	1.490003	-1.133646
C	-4.609497	0.761238	1.202331
C	-2.461389	-0.984438	-0.023013
C	-1.216897	-1.803946	0.138184
C	-0.352923	0.906449	-0.862427
C	-0.750187	-2.530822	-0.943332
C	-0.567355	-1.890764	1.365944
C	1.049656	1.369619	-0.677429
C	0.387584	-3.324032	-0.822615
C	0.559077	-2.685005	1.516737
C	1.027711	-3.385518	0.407437
C	2.035260	0.812458	-1.484882
C	1.407851	2.338326	0.255157
C	3.725956	2.160959	-0.404262
C	0.889763	-4.110685	-1.998051
C	1.278490	-2.774847	2.831208
C	3.355575	1.197333	-1.338844
C	2.730276	2.730349	0.383036
C	5.166841	2.545678	-0.222510
C	5.861357	1.680441	0.827519
H	-3.899785	3.297596	0.914269
H	-2.629366	2.543703	1.864829
H	-2.294121	3.122930	0.224916
H	-3.216956	1.864731	-1.785473
H	-4.817603	2.218870	-1.133508
H	-4.384233	0.564132	-1.558545
H	-4.236498	0.586254	2.213020
H	-5.404064	1.505798	1.267620
H	-5.048677	-0.160414	0.832411
H	-0.587742	0.916195	1.173663
H	-1.267374	-2.462548	-1.892180
H	-0.954602	-1.346587	2.221449
H	1.915994	-4.000250	0.510354
H	1.759310	0.069845	-2.221339
H	0.652952	2.823677	0.862475
H	1.913578	-4.451358	-1.846905
H	0.272371	-4.994216	-2.170367
H	0.866328	-3.518646	-2.913245
H	2.241854	-2.262819	2.788444
H	0.702520	-2.321270	3.637157
H	1.475880	-3.810438	3.109974
H	4.113654	0.746226	-1.968242
H	2.990888	3.498802	1.101247
H	5.694210	2.457101	-1.174835
H	5.234470	3.596418	0.068436
H	5.374658	1.773847	1.798649
H	6.905335	1.971012	0.946671
H	5.836361	0.626941	0.548096

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	1.207045
O2	C11	1.207892
N3	C9	1.381112
N3	N4	1.369142
N3	C5	1.489466
N4	H36	1.007198
N4	C11	1.370585
C5	C7	1.529307
C5	C6	1.529273
C5	C8	1.530935
C6	H28	1.092022
C6	H27	1.089996
C6	H29	1.089083
C7	H30	1.089167
C7	H31	1.091604
C7	H32	1.087018
C8	H33	1.091439
C8	H34	1.090857
C8	H35	1.085892
C9	C10	1.498779
C10	C13	1.391703
C10	C12	1.384140
C11	C14	1.488616
C12	C15	1.392220
C12	H37	1.082800
C13	C16	1.386509
C13	H38	1.085347
C14	C19	1.391551
C14	C18	1.390620
C15	C17	1.388010
C15	C21	1.500885
C16	C17	1.393156
C16	C22	1.501153
C17	H39	1.085142
C18	C23	1.382999
C18	H40	1.081661
C19	C24	1.385223
C19	H41	1.083639
C20	C23	1.392552
C20	C24	1.391194
C20	C25	1.502395
C21	H42	1.089541
C21	H44	1.090247
C21	H43	1.091555
C22	H46	1.089508
C22	H47	1.090469
C22	H45	1.091820
C23	H48	1.083662
C24	H49	1.083635
C25	H51	1.092373
C25	H50	1.092194
C25	C26	1.527596
C26	H52	1.090272
C26	H53	1.090192
C26	H54	1.090213

Total SCF energy

	Value	Units
Total Energy	-1115.27271915	Eh
Nuclear Repulsion	2402.58838058	Eh
Electronic Energy	-3517.86109973	Eh
One Electron Energy	-6289.11893449	Eh
Two Electron Energy	2771.25783476	Eh
Potential Energy	-2225.53107981	Eh
Kinetic Energy	1110.25836066	Eh
Virial Ratio	2.00451639
Dispersion correction	-0.029302966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.52460	-6.60974	1.91486
y	5.41903	-4.57898	0.84005
z	8.34261	-7.07032	1.27229
μ [Debye]			6.22149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.27271915	Eh
Final Single Point Energy	-1115.30202211
Nuclear Repulsion	2402.58838058	Eh
Dispersion correction	-0.029302966	Eh

Report data

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