Tebufenozide_CONF25_gas

Title:	Tebufenozide_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344472
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_CONF25_gas
O	-3.579837	-1.519986	0.404321
O	-0.981708	0.972463	-1.992951
N	-2.363595	0.402354	0.329249
N	-1.089469	0.886964	0.267120
C	-3.520028	1.343247	0.291661
C	-4.369485	1.082347	-0.953056
C	-4.349197	1.184378	1.568850
C	-2.998480	2.777212	0.230434
C	-2.509356	-0.962007	0.372898
C	-1.219257	-1.731364	0.434461
C	-0.424753	1.017741	-0.920092
C	-0.703529	-2.084381	1.677170
C	-0.566412	-2.117132	-0.723964
C	1.041985	1.228091	-0.778421
C	0.478340	-2.807844	1.770834
C	0.625884	-2.833530	-0.654975
C	1.131348	-3.167683	0.594137
C	1.789813	0.571146	0.194154
C	1.693673	2.043571	-1.698413
C	3.818151	1.588022	-0.639564
C	1.059003	-3.172325	3.106749
C	1.348864	-3.207714	-1.914481
C	3.162466	0.750484	0.256018
C	3.061285	2.229243	-1.618334
C	5.297961	1.826154	-0.536706
C	5.619843	3.062253	0.300646
H	-3.755300	1.147196	-1.850307
H	-4.845261	0.105645	-0.926314
H	-5.156846	1.834927	-1.022406
H	-4.783459	0.191985	1.655863
H	-5.166496	1.907019	1.568451
H	-3.740755	1.376001	2.454887
H	-2.439203	2.976731	-0.682607
H	-3.856802	3.449418	0.239328
H	-2.376435	3.037531	1.087513
H	-0.592755	0.999659	1.136259
H	-1.233581	-1.801440	2.580115
H	-0.973454	-1.842869	-1.689916
H	2.058236	-3.728010	0.655707
H	1.318420	-0.127842	0.875274
H	1.121397	2.528513	-2.478159
H	0.308911	-3.132416	3.895563
H	1.477358	-4.178625	3.099259
H	1.864695	-2.491125	3.388313
H	1.637887	-2.317464	-2.474791
H	2.253633	-3.777024	-1.706353
H	0.719356	-3.811732	-2.568938
H	3.734112	0.216659	1.005825
H	3.554915	2.874111	-2.335930
H	5.782976	0.951348	-0.097933
H	5.722757	1.943249	-1.536357
H	5.176599	3.958435	-0.133851
H	6.696395	3.220282	0.368047
H	5.230568	2.962004	1.314038

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	1.207583
O2	C11	1.209659
N3	N4	1.364589
N3	C9	1.372819
N3	C5	1.491318
N4	H36	1.007387
N4	C11	1.366902
C5	C7	1.531004
C5	C8	1.527094
C5	C6	1.529368
C6	H27	1.089260
C6	H29	1.091386
C6	H28	1.086750
C7	H32	1.091780
C7	H31	1.090957
C7	H30	1.086738
C8	H34	1.090255
C8	H33	1.089148
C8	H35	1.090546
C9	C10	1.503348
C10	C12	1.391015
C10	C13	1.384548
C11	C14	1.488502
C12	C15	1.388879
C12	H37	1.084583
C13	C16	1.392679
C13	H38	1.083497
C14	C19	1.391435
C14	C18	1.391663
C15	C17	1.393025
C15	C21	1.501561
C16	C17	1.388320
C16	C22	1.499690
C17	H39	1.084840
C18	C23	1.385700
C18	H40	1.083845
C19	C24	1.382479
C19	H41	1.081976
C20	C25	1.502373
C20	C24	1.393557
C20	C23	1.390489
C21	H44	1.091994
C21	H43	1.089824
C21	H42	1.089247
C22	H45	1.090883
C22	H47	1.090611
C22	H46	1.089054
C23	H48	1.083494
C24	H49	1.083729
C25	H50	1.092267
C25	C26	1.527320
C25	H51	1.092458
C26	H53	1.090174
C26	H52	1.090135
C26	H54	1.090206

Total SCF energy

	Value	Units
Total Energy	-1115.27309367	Eh
Nuclear Repulsion	2415.97311778	Eh
Electronic Energy	-3531.24621145	Eh
One Electron Energy	-6315.67238857	Eh
Two Electron Energy	2784.42617712	Eh
Potential Energy	-2225.53584033	Eh
Kinetic Energy	1110.26274667	Eh
Virial Ratio	2.00451276
Dispersion correction	-0.030945264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.88589	-6.84912	2.03676
y	7.85309	-7.06960	0.78349
z	5.95345	-4.98571	0.96774
μ [Debye]			6.06781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.27309367	Eh
Final Single Point Energy	-1115.30403893
Nuclear Repulsion	2415.97311778	Eh
Dispersion correction	-0.030945264	Eh

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