Tebufenozide_CONF37_water

Title:	Tebufenozide_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344412
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_CONF37_water
O	-3.522317	-1.577468	0.043620
O	-0.815426	0.707128	-1.895594
N	-2.463245	0.421482	0.252733
N	-1.227089	1.004491	0.305267
C	-3.674468	1.291528	0.126330
C	-3.235855	2.750821	0.206330
C	-4.361680	1.070845	-1.222004
C	-4.632202	1.010616	1.283737
C	-2.492001	-0.939357	0.187977
C	-1.171963	-1.647994	0.263080
C	-0.413777	0.995345	-0.779651
C	-0.333887	-1.555148	1.371106
C	-0.801945	-2.422243	-0.827398
C	1.015727	1.262222	-0.480814
C	0.892853	-2.205158	1.379396
C	0.427896	-3.078111	-0.843850
C	1.259720	-2.954221	0.261652
C	1.437530	2.128263	0.524909
C	1.964652	0.532740	-1.193568
C	3.740111	1.494242	0.136107
C	1.837560	-2.054102	2.533724
C	0.837942	-3.891425	-2.035352
C	2.786852	2.247353	0.817878
C	3.307692	0.641556	-0.877839
C	5.201165	1.623504	0.454915
C	5.885056	2.674428	-0.415140
H	-4.127230	3.374633	0.140038
H	-2.738751	2.988703	1.147054
H	-2.578570	3.034041	-0.616017
H	-5.184177	1.779921	-1.323777
H	-4.779847	0.072647	-1.326698
H	-3.670756	1.243462	-2.047376
H	-5.468046	1.709631	1.237502
H	-5.046519	0.005431	1.254127
H	-4.136237	1.150214	2.245231
H	-0.840078	1.154518	1.225986
H	-0.626338	-0.963337	2.231450
H	-1.458613	-2.495560	-1.686705
H	2.223907	-3.451081	0.254962
H	0.724196	2.724768	1.080596
H	1.651392	-0.147991	-1.974370
H	2.554824	-1.253331	2.339243
H	1.314187	-1.804796	3.455847
H	2.411586	-2.964719	2.703556
H	0.697667	-3.334473	-2.962385
H	1.885168	-4.184716	-1.975205
H	0.243267	-4.802774	-2.117249
H	3.101989	2.927818	1.599753
H	4.030939	0.045191	-1.421001
H	5.325515	1.885875	1.507244
H	5.691413	0.658815	0.308914
H	5.440087	3.659224	-0.268448
H	5.803693	2.424558	-1.473664
H	6.945154	2.746955	-0.170619

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	1.220482
O2	C11	1.220541
N3	C9	1.362682
N3	N4	1.367750
N3	C5	1.496669
N4	C11	1.355952
N4	H36	1.009955
C5	C6	1.525883
C5	C7	1.529368
C5	C8	1.528318
C6	H28	1.090258
C6	H29	1.090180
C6	H27	1.089993
C7	H30	1.090710
C7	H32	1.090143
C7	H31	1.087301
C8	H35	1.090844
C8	H33	1.090594
C8	H34	1.087627
C9	C10	1.500102
C10	C12	1.392377
C10	C13	1.387630
C11	C14	1.484590
C12	H37	1.084417
C12	C15	1.388335
C13	C16	1.393895
C13	H38	1.083973
C14	C18	1.392632
C14	C19	1.393062
C15	C21	1.499254
C15	C17	1.394646
C16	C22	1.499765
C16	C17	1.389034
C17	H39	1.084699
C18	C23	1.385887
C18	H40	1.083260
C19	C24	1.383937
C19	H41	1.082210
C20	C25	1.501008
C20	C23	1.393087
C20	C24	1.393609
C21	H42	1.092486
C21	H44	1.089758
C21	H43	1.089212
C22	H45	1.090533
C22	H46	1.089183
C22	H47	1.091285
C23	H48	1.083362
C24	H49	1.083403
C25	H51	1.091918
C25	H50	1.091649
C25	C26	1.526153
C26	H53	1.090655
C26	H54	1.090348
C26	H52	1.090568

Solvation input


CPCM Dielectric	-0.05057494Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1115.28856266	Eh
Nuclear Repulsion	2437.35349182	Eh
Electronic Energy	-3552.64205448	Eh
One Electron Energy	-6359.51843756	Eh
Two Electron Energy	2806.87638308	Eh
Potential Energy	-2225.51024218	Eh
Kinetic Energy	1110.22167952	Eh
Virial Ratio	2.00456385
Dispersion correction	-0.031598976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.56041	-5.81890	2.74150
y	7.52373	-5.76128	1.76245
z	3.72893	-1.45254	2.27639
μ [Debye]			10.10473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.28856266	Eh
Final Single Point Energy	-1115.32016164
CPCM Dielectric	-0.05057494	Eh
Nuclear Repulsion	2437.35349182	Eh
Dispersion correction	-0.031598976	Eh

Report data

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