Tebufenozide_CONF1_octanol

Title:	Tebufenozide_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344459
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_CONF1_octanol
O	-3.436108	-1.610482	0.160664
O	-0.942936	0.646368	-2.018760
N	-2.438347	0.427694	0.248075
N	-1.226455	1.057636	0.184945
C	-3.689245	1.243625	0.184805
C	-4.544518	0.957032	1.419236
C	-3.312264	2.722396	0.196685
C	-4.461152	0.952036	-1.102449
C	-2.425122	-0.936891	0.240860
C	-1.081056	-1.597160	0.327012
C	-0.486223	1.022920	-0.955411
C	-0.243466	-1.418519	1.424637
C	-0.698273	-2.434678	-0.710289
C	0.945227	1.382641	-0.773936
C	0.994213	-2.045924	1.476028
C	0.542110	-3.070151	-0.684399
C	1.373922	-2.858885	0.408567
C	1.877333	0.717475	-1.566970
C	1.396837	2.278901	0.192845
C	3.694623	1.779913	-0.377301
C	1.928757	-1.807328	2.624260
C	0.954923	-3.968645	-1.811817
C	3.232551	0.907480	-1.360472
C	2.755410	2.476296	0.380188
C	5.163975	1.913553	-0.099960
C	5.635218	0.878432	0.919163
H	-3.985537	1.156385	2.335582
H	-5.419266	1.609044	1.417397
H	-4.904222	-0.069054	1.455472
H	-2.736269	3.016618	-0.680999
H	-2.754417	3.007717	1.089604
H	-4.233826	3.305334	0.190361
H	-3.832696	1.109238	-1.979625
H	-4.851237	-0.062337	-1.139048
H	-5.310905	1.632669	-1.177023
H	-0.778462	1.251373	1.068231
H	-0.551478	-0.782811	2.247916
H	-1.356480	-2.579203	-1.559404
H	2.345939	-3.340776	0.432777
H	1.545251	0.027070	-2.331391
H	0.698790	2.843501	0.799810
H	2.640740	-1.013328	2.384334
H	1.394165	-1.502131	3.523587
H	2.510445	-2.697764	2.863821
H	0.725075	-3.523996	-2.780943
H	2.023157	-4.182117	-1.785572
H	0.428717	-4.924537	-1.765842
H	3.943118	0.362904	-1.971207
H	3.089560	3.179350	1.134061
H	5.727641	1.791235	-1.027438
H	5.382045	2.916720	0.272572
H	6.704656	0.978368	1.109364
H	5.454019	-0.137543	0.564488
H	5.115776	0.995380	1.871763

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	1.217476
O2	C11	1.217000
N3	C9	1.364668
N3	N4	1.367295
N3	C5	1.494822
N4	C11	1.359985
N4	H36	1.009171
C5	C8	1.529015
C5	C7	1.526113
C5	C6	1.528871
C6	H27	1.091738
C6	H28	1.091012
C6	H29	1.087912
C7	H32	1.090474
C7	H31	1.090828
C7	H30	1.090260
C8	H33	1.090462
C8	H35	1.091285
C8	H34	1.087409
C9	C10	1.499964
C10	C12	1.392211
C10	C13	1.387066
C11	C14	1.487071
C12	H37	1.084797
C12	C15	1.388570
C13	C16	1.393932
C13	H38	1.084030
C14	C18	1.392900
C14	C19	1.393520
C15	C21	1.499579
C15	C17	1.394474
C16	C17	1.389647
C16	C22	1.499592
C17	H39	1.085183
C18	C23	1.383965
C18	H40	1.082256
C19	H41	1.083720
C19	C24	1.385562
C20	C25	1.501257
C20	C23	1.393296
C20	C24	1.393147
C21	H44	1.090242
C21	H43	1.089827
C21	H42	1.093124
C22	H45	1.090756
C22	H46	1.089671
C22	H47	1.092125
C23	H48	1.083728
C24	H49	1.083635
C25	H51	1.092098
C25	H50	1.092198
C25	C26	1.527140
C26	H54	1.091304
C26	H52	1.090808
C26	H53	1.091253

Solvation input


CPCM Dielectric	-0.03988442Eh
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	-1115.30156876	Eh
Nuclear Repulsion	2437.45061883	Eh
Electronic Energy	-3552.75218759	Eh
One Electron Energy	-6359.55036843	Eh
Two Electron Energy	2806.79818084	Eh
Potential Energy	-2225.50105408	Eh
Kinetic Energy	1110.19948531	Eh
Virial Ratio	2.00459565
Dispersion correction	-0.031179809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.18966	-5.54089	2.64877
y	4.17284	-2.44239	1.73045
z	7.08933	-5.15720	1.93212
μ [Debye]			9.42302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.30156876	Eh
Final Single Point Energy	-1115.33274857
CPCM Dielectric	-0.03988442	Eh
Nuclear Repulsion	2437.45061883	Eh
Dispersion correction	-0.031179809	Eh

Report data

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