Tebufenozide_CONF36_gas

Title:	Tebufenozide_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344465
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_CONF36_gas
O	-3.495930	-1.409305	-0.476149
O	-0.639906	0.508316	-1.842979
N	-2.306713	0.360103	0.332362
N	-1.022916	0.834427	0.366907
C	-3.411273	1.355054	0.232784
C	-2.920244	2.683295	0.809899
C	-3.840466	1.572879	-1.219025
C	-4.589951	0.881577	1.087378
C	-2.462989	-0.960022	-0.043323
C	-1.267274	-1.837395	0.172402
C	-0.233841	0.835105	-0.753500
C	-0.687189	-1.966077	1.430340
C	-0.782961	-2.579590	-0.891151
C	1.174145	1.244173	-0.498763
C	0.388059	-2.818609	1.630790
C	0.305071	-3.430493	-0.720525
C	0.877320	-3.533602	0.540121
C	1.519597	2.211757	0.439309
C	2.178881	0.634893	-1.242859
C	3.860417	1.936518	-0.092938
C	1.031948	-2.953068	2.980137
C	0.823352	-4.237534	-1.875018
C	2.847849	2.555330	0.632288
C	3.503186	0.971438	-1.031467
C	5.295916	2.343682	0.081207
C	5.700280	3.430713	-0.913140
H	-2.130403	3.135227	0.211465
H	-3.756903	3.381763	0.825690
H	-2.564275	2.581577	1.837134
H	-4.240183	0.664670	-1.661781
H	-3.006194	1.911020	-1.831751
H	-4.618254	2.337450	-1.258260
H	-4.277231	0.709210	2.118660
H	-5.359190	1.654828	1.099592
H	-5.042075	-0.029431	0.706761
H	-0.574670	0.855851	1.268634
H	-1.090693	-1.410091	2.270550
H	-1.247590	-2.479372	-1.863917
H	1.725649	-4.195013	0.682494
H	0.753035	2.729384	1.003811
H	1.914487	-0.113881	-1.977306
H	1.987524	-2.426256	3.014358
H	0.403383	-2.541070	3.768838
H	1.229623	-3.996084	3.227580
H	1.819799	-4.630891	-1.676976
H	0.170958	-5.087763	-2.081708
H	0.874402	-3.642685	-2.787002
H	3.100709	3.320310	1.356877
H	4.276131	0.475525	-1.606861
H	5.458894	2.701437	1.100358
H	5.943759	1.473327	-0.046204
H	6.744607	3.714094	-0.781414
H	5.090610	4.325284	-0.785776
H	5.571911	3.090954	-1.940906

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	1.206715
O2	C11	1.207743
N3	C9	1.381409
N3	N4	1.369055
N3	C5	1.489932
N4	H36	1.007221
N4	C11	1.370384
C5	C7	1.529511
C5	C6	1.529181
C5	C8	1.530945
C6	H29	1.091912
C6	H28	1.090002
C6	H27	1.089135
C7	H31	1.088936
C7	H32	1.091358
C7	H30	1.086577
C8	H33	1.091351
C8	H34	1.090777
C8	H35	1.085919
C9	C10	1.498684
C10	C12	1.391210
C10	C13	1.384398
C11	C14	1.488171
C12	C15	1.386777
C12	H37	1.085306
C13	H38	1.082681
C13	C16	1.391748
C14	C18	1.391235
C14	C19	1.390825
C15	C21	1.501136
C15	C17	1.392893
C16	C17	1.388283
C16	C22	1.500928
C17	H39	1.085079
C18	C23	1.385473
C18	H40	1.083613
C19	C24	1.382654
C19	H41	1.081656
C20	C25	1.502254
C20	C23	1.390746
C20	C24	1.392778
C21	H44	1.090039
C21	H43	1.089443
C21	H42	1.091709
C22	H47	1.090030
C22	H45	1.089430
C22	H46	1.091434
C23	H48	1.083587
C24	H49	1.083721
C25	H50	1.092346
C25	C26	1.527702
C25	H51	1.092452
C26	H52	1.090080
C26	H54	1.090054
C26	H53	1.090035

Total SCF energy

	Value	Units
Total Energy	-1115.27267094	Eh
Nuclear Repulsion	2395.76411386	Eh
Electronic Energy	-3511.03678480	Eh
One Electron Energy	-6275.50693424	Eh
Two Electron Energy	2764.47014944	Eh
Potential Energy	-2225.54012719	Eh
Kinetic Energy	1110.26745624	Eh
Virial Ratio	2.00450812
Dispersion correction	-0.029224699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.89679	-6.02676	1.87003
y	8.65158	-7.83479	0.81680
z	4.94937	-3.63809	1.31128
μ [Debye]			6.16543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.27267094	Eh
Final Single Point Energy	-1115.30189564
Nuclear Repulsion	2395.76411386	Eh
Dispersion correction	-0.029224699	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License