Tebufenozide_CONF41_octanol

Title:	Tebufenozide_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344439
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_CONF41_octanol
O	-3.540034	-1.408361	0.695568
O	-0.604369	1.097490	1.703418
N	-2.421931	0.359533	-0.185348
N	-1.172357	0.836978	-0.466858
C	-3.586653	1.296557	-0.237541
C	-4.176239	1.510804	1.157660
C	-3.108804	2.646276	-0.767146
C	-4.638822	0.746736	-1.201530
C	-2.504470	-0.919820	0.281644
C	-1.236761	-1.720475	0.284587
C	-0.288504	1.107473	0.527819
C	-0.791279	-2.220637	1.498695
C	-0.531774	-1.995402	-0.884303
C	1.107282	1.339898	0.070899
C	0.385116	-2.965636	1.568113
C	0.638058	-2.742097	-0.841491
C	1.086910	-3.208445	0.394165
C	2.139611	0.884106	0.887856
C	1.421974	1.944492	-1.143879
C	3.782056	1.590922	-0.741261
C	0.872280	-3.485524	2.888354
C	1.432017	-3.000748	-2.087555
C	3.456366	0.996459	0.477049
C	2.745388	2.074530	-1.535642
C	5.216406	1.747859	-1.158397
C	5.853786	2.997250	-0.556258
H	-4.639533	0.614742	1.563023
H	-3.412706	1.848388	1.858444
H	-4.944937	2.283000	1.109674
H	-2.665947	2.577359	-1.761509
H	-2.392858	3.128918	-0.101317
H	-3.975017	3.304181	-0.843126
H	-5.066266	-0.195865	-0.867163
H	-5.457585	1.461076	-1.294447
H	-4.216925	0.596451	-2.196539
H	-0.850113	0.723911	-1.416601
H	-1.347463	-2.013683	2.406136
H	-0.891475	-1.624745	-1.838161
H	2.008871	-3.779274	0.439161
H	1.914499	0.411896	1.835442
H	0.644486	2.337782	-1.788229
H	0.194688	-4.241973	3.289679
H	1.859290	-3.939848	2.802578
H	0.934829	-2.688763	3.631495
H	2.248801	-2.281260	-2.184987
H	1.880303	-3.994920	-2.081481
H	0.816134	-2.915616	-2.982488
H	4.244299	0.608866	1.112444
H	2.973347	2.553932	-2.480484
H	5.785340	0.868041	-0.849161
H	5.280159	1.795737	-2.247516
H	5.839329	2.964364	0.534227
H	5.328256	3.900662	-0.868791
H	6.893940	3.091117	-0.871323

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	1.217538
O2	C11	1.217335
N3	C9	1.364419
N3	C5	1.495766
N3	N4	1.366981
N4	H36	1.009276
N4	C11	1.357846
C5	C6	1.529738
C5	C7	1.526618
C5	C8	1.529260
C6	H28	1.089974
C6	H29	1.090636
C6	H27	1.087147
C7	H30	1.090701
C7	H32	1.090384
C7	H31	1.090344
C8	H34	1.090545
C8	H33	1.087661
C8	H35	1.091158
C9	C10	1.499381
C10	C12	1.386605
C10	C13	1.392442
C11	C14	1.486948
C12	C15	1.394183
C12	H37	1.084260
C13	C16	1.388486
C13	H38	1.084720
C14	C19	1.392929
C14	C18	1.393150
C15	C21	1.500216
C15	C17	1.389109
C16	C22	1.499982
C16	C17	1.394917
C17	H39	1.085303
C18	C23	1.383918
C18	H40	1.082394
C19	C24	1.386295
C19	H41	1.083675
C20	C23	1.394181
C20	C25	1.501996
C20	C24	1.392695
C21	H44	1.091329
C21	H43	1.089934
C21	H42	1.091974
C22	H46	1.090585
C22	H47	1.089708
C22	H45	1.092837
C23	H48	1.083879
C24	H49	1.083752
C25	H51	1.092033
C25	C26	1.526369
C25	H50	1.092425
C26	H54	1.090870
C26	H53	1.090877
C26	H52	1.091077

Solvation input


CPCM Dielectric	-0.03994508Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1115.30256923	Eh
Nuclear Repulsion	2413.91624213	Eh
Electronic Energy	-3529.21881136	Eh
One Electron Energy	-6312.57428668	Eh
Two Electron Energy	2783.35547532	Eh
Potential Energy	-2225.49873597	Eh
Kinetic Energy	1110.19616674	Eh
Virial Ratio	2.00459955
Dispersion correction	-0.030157813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.06583	-5.62642	2.43941
y	6.73634	-5.76491	0.97143
z	-6.40479	3.76410	-2.64069
μ [Debye]			9.46547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.30256923	Eh
Final Single Point Energy	-1115.33272705
CPCM Dielectric	-0.03994508	Eh
Nuclear Repulsion	2413.91624213	Eh
Dispersion correction	-0.030157813	Eh

Report data

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