Tebufenozide_CONF44_gas

Title:	Tebufenozide_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344461
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_CONF44_gas
O	-3.539542	-1.557384	0.411272
O	-0.992443	0.813863	-2.094908
N	-2.399377	0.405474	0.240504
N	-1.144040	0.933555	0.159782
C	-3.590262	1.289958	0.084807
C	-4.464057	1.195379	1.338486
C	-3.123184	2.736261	-0.066257
C	-4.380103	0.901348	-1.166441
C	-2.492095	-0.957375	0.376781
C	-1.176340	-1.666127	0.539314
C	-0.460163	0.985603	-1.022397
C	-0.672064	-1.866925	1.819949
C	-0.487420	-2.146774	-0.561185
C	0.990666	1.282691	-0.875829
C	0.529629	-2.536294	2.008805
C	0.727099	-2.808827	-0.397697
C	1.219891	-2.991186	0.887325
C	1.622246	2.050579	-1.851402
C	1.749633	0.757316	0.162211
C	3.744385	1.808488	-0.711521
C	1.066349	-2.784255	3.388589
C	1.483760	-3.293609	-1.598903
C	2.973210	2.316959	-1.758871
C	3.111255	1.017272	0.238106
C	5.217672	2.125062	-0.664262
C	5.983862	1.559220	0.520137
H	-5.311247	1.876305	1.245126
H	-4.858472	0.194244	1.491009
H	-3.903210	1.487526	2.228301
H	-2.537305	2.891353	-0.971150
H	-2.545810	3.085506	0.790358
H	-4.007159	3.370261	-0.139060
H	-4.821955	-0.087844	-1.081208
H	-5.189902	1.616218	-1.321653
H	-3.734647	0.920821	-2.043490
H	-0.672855	1.150092	1.023535
H	-1.225812	-1.506168	2.679908
H	-0.881659	-1.985954	-1.557500
H	2.167069	-3.502668	1.021753
H	1.045533	2.438036	-2.680838
H	1.302207	0.097626	0.896825
H	0.858695	-3.806294	3.710316
H	2.146922	-2.646576	3.431288
H	0.616324	-2.116439	4.122356
H	0.918187	-4.052193	-2.141833
H	1.679068	-2.476581	-2.294457
H	2.442131	-3.730996	-1.322842
H	3.447133	2.927718	-2.518656
H	3.676777	0.581449	1.050674
H	5.676780	1.769933	-1.591638
H	5.335822	3.212389	-0.681634
H	5.589766	1.923958	1.469246
H	7.031257	1.853796	0.467793
H	5.953702	0.469372	0.540021

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	1.207620
O2	C11	1.209585
N3	C9	1.372780
N3	C5	1.491563
N3	N4	1.364279
N4	H36	1.007459
N4	C11	1.366727
C5	C8	1.529865
C5	C6	1.531070
C5	C7	1.527342
C6	H29	1.091636
C6	H27	1.090920
C6	H28	1.086783
C7	H30	1.089100
C7	H32	1.090261
C7	H31	1.090469
C8	H34	1.091286
C8	H35	1.089132
C8	H33	1.086738
C9	C10	1.503316
C10	C12	1.390913
C10	C13	1.384460
C11	C14	1.488169
C12	C15	1.388448
C12	H37	1.084579
C13	C16	1.392874
C13	H38	1.083481
C14	C18	1.392942
C14	C19	1.389092
C15	C17	1.393236
C15	C21	1.501119
C16	C17	1.388301
C16	C22	1.500148
C17	H39	1.084818
C18	C23	1.380081
C18	H40	1.081982
C19	C24	1.388291
C19	H41	1.083992
C20	C24	1.388765
C20	C25	1.507656
C20	C23	1.396494
C21	H43	1.090145
C21	H42	1.091418
C21	H44	1.089456
C22	H46	1.090631
C22	H45	1.090915
C22	H47	1.089033
C23	H48	1.083929
C24	H49	1.081676
C25	H51	1.093865
C25	C26	1.519877
C25	H50	1.094040
C26	H52	1.090483
C26	H53	1.089289
C26	H54	1.090447

Total SCF energy

	Value	Units
Total Energy	-1115.27221954	Eh
Nuclear Repulsion	2416.26058095	Eh
Electronic Energy	-3531.53280048	Eh
One Electron Energy	-6316.31184260	Eh
Two Electron Energy	2784.77904212	Eh
Potential Energy	-2225.52907982	Eh
Kinetic Energy	1110.25686028	Eh
Virial Ratio	2.00451730
Dispersion correction	-0.030672290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.24659	-7.22161	2.02498
y	5.54216	-4.61729	0.92487
z	5.97551	-5.04545	0.93006
μ [Debye]			6.13250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.27221954	Eh
Final Single Point Energy	-1115.30289183
Nuclear Repulsion	2416.26058095	Eh
Dispersion correction	-0.030672290	Eh

Report data

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