Tebufenozide_CONF47_octanol

Title:	Tebufenozide_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344436
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_CONF47_octanol
O	-3.581878	-1.563074	0.234849
O	-0.883837	0.984142	-1.944844
N	-2.409030	0.384480	0.248658
N	-1.142245	0.895075	0.297947
C	-3.581196	1.313344	0.201009
C	-4.390152	1.074912	-1.073519
C	-4.442324	1.116956	1.449091
C	-3.077636	2.754062	0.191525
C	-2.519136	-0.972424	0.279420
C	-1.226271	-1.725169	0.402422
C	-0.401416	1.051889	-0.827864
C	-0.736255	-2.031862	1.668753
C	-0.552187	-2.149792	-0.730844
C	1.046553	1.293671	-0.603015
C	0.443783	-2.751657	1.809344
C	0.641029	-2.862285	-0.613114
C	1.121899	-3.151999	0.657585
C	1.739669	0.689367	0.446032
C	1.752609	2.067716	-1.517012
C	3.821952	1.652506	-0.333591
C	1.003850	-3.058066	3.166695
C	1.385280	-3.282734	-1.844609
C	3.105431	0.866258	0.569695
C	3.119133	2.254582	-1.374860
C	5.311849	1.792495	-0.160578
C	5.992506	2.831455	-1.034172
H	-4.853306	0.091527	-1.101546
H	-5.189564	1.814754	-1.139535
H	-3.762428	1.183571	-1.958382
H	-5.248652	1.852058	1.453792
H	-3.854012	1.267591	2.356119
H	-4.899567	0.131300	1.497678
H	-3.946686	3.412608	0.177586
H	-2.497869	3.004433	1.080479
H	-2.483310	2.988769	-0.691440
H	-0.734702	1.034735	1.211809
H	-1.273177	-1.701992	2.551434
H	-0.942189	-1.917580	-1.715328
H	2.049836	-3.705389	0.757641
H	1.229993	0.048517	1.155314
H	1.235907	2.537167	-2.344494
H	1.843354	-2.399907	3.401885
H	0.256939	-2.925720	3.948959
H	1.375199	-4.081604	3.226596
H	2.303302	-3.815386	-1.599260
H	0.778882	-3.936489	-2.473745
H	1.655861	-2.417786	-2.452962
H	3.629110	0.375844	1.382138
H	3.634810	2.874022	-2.096992
H	5.516732	2.012184	0.890845
H	5.768727	0.814657	-0.343501
H	7.056944	2.872317	-0.801724
H	5.584080	3.830246	-0.872480
H	5.903981	2.599931	-2.096525

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	1.216665
O2	C11	1.218591
N3	N4	1.366704
N3	C9	1.361711
N3	C5	1.496339
N4	H36	1.010317
N4	C11	1.356786
C5	C8	1.526215
C5	C7	1.528993
C5	C6	1.528294
C6	H29	1.090333
C6	H28	1.091230
C6	H27	1.087356
C7	H31	1.091559
C7	H30	1.091129
C7	H32	1.087635
C8	H34	1.090438
C8	H35	1.089926
C8	H33	1.090470
C9	C10	1.501084
C10	C12	1.392038
C10	C13	1.385275
C11	C14	1.485136
C12	C15	1.389374
C12	H37	1.084539
C13	C16	1.394730
C13	H38	1.084082
C14	C19	1.390342
C14	C18	1.395024
C15	C17	1.395229
C15	C21	1.499988
C16	C17	1.389189
C16	C22	1.499089
C17	H39	1.085043
C18	C23	1.382711
C18	H40	1.083300
C19	C24	1.386547
C19	H41	1.082632
C20	C23	1.395534
C20	C25	1.506427
C20	C24	1.393087
C21	H42	1.092362
C21	H44	1.090467
C21	H43	1.089646
C22	H47	1.091532
C22	H46	1.091296
C22	H45	1.089348
C23	H48	1.083886
C24	H49	1.082175
C25	H50	1.093495
C25	C26	1.518518
C25	H51	1.094699
C26	H53	1.091118
C26	H54	1.090887
C26	H52	1.090289

Solvation input


CPCM Dielectric	-0.03761335Eh
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	-1115.30179149	Eh
Nuclear Repulsion	2410.15411460	Eh
Electronic Energy	-3525.45590609	Eh
One Electron Energy	-6304.75222980	Eh
Two Electron Energy	2779.29632371	Eh
Potential Energy	-2225.49611683	Eh
Kinetic Energy	1110.19432533	Eh
Virial Ratio	2.00460052
Dispersion correction	-0.030552532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.13901	-6.36392	2.77509
y	7.22110	-5.86724	1.35385
z	3.73304	-1.75546	1.97757
μ [Debye]			9.32007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.30179149	Eh
Final Single Point Energy	-1115.33234403
CPCM Dielectric	-0.03761335	Eh
Nuclear Repulsion	2410.1541146	Eh
Dispersion correction	-0.030552532	Eh

Report data

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