Tebufenozide_CONF28_gas

Title:	Tebufenozide_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344471
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_CONF28_gas
O	-3.548095	-1.563279	0.420958
O	-0.901104	0.797442	-2.075019
N	-2.404165	0.391764	0.206442
N	-1.148977	0.924434	0.172224
C	-3.592119	1.266389	-0.015850
C	-4.515194	1.201868	1.204481
C	-3.125850	2.710930	-0.186732
C	-4.331230	0.839289	-1.285447
C	-2.499401	-0.965104	0.390688
C	-1.191118	-1.670912	0.612072
C	-0.419420	0.985813	-0.981507
C	-0.770804	-1.913064	1.914002
C	-0.438593	-2.128640	-0.458132
C	1.017305	1.317742	-0.774977
C	0.413042	-2.599398	2.158106
C	0.753984	-2.811083	-0.238879
C	1.163333	-3.035658	1.070157
C	1.664293	2.108967	-1.718709
C	1.745125	0.809470	0.297444
C	3.737606	1.931620	-0.488644
C	0.881031	-2.844798	3.563745
C	1.583672	-3.268759	-1.402182
C	3.003510	2.420015	-1.567186
C	3.090423	1.113065	0.431218
C	5.204786	2.229512	-0.357357
C	6.066226	1.178505	-1.055834
H	-5.351848	1.888024	1.064843
H	-4.924331	0.207246	1.360072
H	-3.988126	1.506344	2.110816
H	-4.009129	3.338053	-0.310072
H	-2.505931	2.846928	-1.071852
H	-2.584605	3.085573	0.682752
H	-5.146564	1.537197	-1.484156
H	-3.655555	0.850685	-2.139816
H	-4.760187	-0.155357	-1.193854
H	-0.722636	1.172099	1.050438
H	-1.378908	-1.578760	2.747549
H	-0.773513	-1.944853	-1.472076
H	2.088278	-3.573603	1.248468
H	1.110071	2.483868	-2.569101
H	1.281870	0.136193	1.009838
H	1.457145	-1.998326	3.943712
H	0.043336	-2.996513	4.243905
H	1.520642	-3.724529	3.625581
H	2.008991	-2.415421	-1.933709
H	2.408681	-3.905081	-1.084020
H	0.986206	-3.831269	-2.120269
H	3.489952	3.052723	-2.300448
H	3.647340	0.701430	1.264732
H	5.419380	3.214472	-0.778155
H	5.477962	2.281628	0.699071
H	5.896570	0.187460	-0.634190
H	7.126823	1.409486	-0.952826
H	5.836047	1.125635	-2.120012

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	1.207679
O2	C11	1.209658
N3	C9	1.372628
N3	C5	1.491850
N3	N4	1.363967
N4	H36	1.007157
N4	C11	1.366425
C5	C8	1.529894
C5	C6	1.531482
C5	C7	1.527516
C6	H29	1.091764
C6	H27	1.091008
C6	H28	1.086681
C7	H31	1.089143
C7	H30	1.090265
C7	H32	1.090553
C8	H33	1.091481
C8	H34	1.089318
C8	H35	1.087067
C9	C10	1.502924
C10	C12	1.389361
C10	C13	1.386054
C11	C14	1.488963
C12	C15	1.390012
C12	H37	1.084597
C13	C16	1.391417
C13	H38	1.083527
C14	C18	1.391136
C14	C19	1.392174
C15	C21	1.501684
C15	C17	1.391723
C16	C22	1.500374
C16	C17	1.389811
C17	H39	1.084759
C18	C23	1.383189
C18	H40	1.082072
C19	C24	1.385602
C19	H41	1.084164
C20	C24	1.391051
C20	C25	1.502862
C20	C23	1.393083
C21	H44	1.089428
C21	H42	1.092153
C21	H43	1.089664
C22	H45	1.091606
C22	H47	1.090427
C22	H46	1.089391
C23	H48	1.083798
C24	H49	1.083672
C25	H50	1.092368
C25	H51	1.092420
C25	C26	1.527928
C26	H53	1.090334
C26	H54	1.090070
C26	H52	1.090292

Total SCF energy

	Value	Units
Total Energy	-1115.27333617	Eh
Nuclear Repulsion	2411.33239381	Eh
Electronic Energy	-3526.60572998	Eh
One Electron Energy	-6306.40667823	Eh
Two Electron Energy	2779.80094825	Eh
Potential Energy	-2225.52160924	Eh
Kinetic Energy	1110.24827307	Eh
Virial Ratio	2.00452607
Dispersion correction	-0.030640285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.10657	-7.17857	1.92800
y	4.77182	-3.80695	0.96488
z	3.05292	-2.08000	0.97292
μ [Debye]			6.01218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.27333617	Eh
Final Single Point Energy	-1115.30397646
Nuclear Repulsion	2411.33239381	Eh
Dispersion correction	-0.030640285	Eh

Report data

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