Tebufenozide_CONF36_octanol

Title:	Tebufenozide_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344444
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_octanol
O	-3.551428	-1.505744	-0.226931
O	-0.705686	0.608417	-1.889141
N	-2.361047	0.369087	0.256747
N	-1.085438	0.855733	0.323350
C	-3.498337	1.336248	0.182237
C	-2.979591	2.729514	0.528180
C	-4.093258	1.370807	-1.225031
C	-4.556562	0.956279	1.218120
C	-2.493872	-0.973592	0.056236
C	-1.251162	-1.795406	0.214831
C	-0.294731	0.894677	-0.779209
C	-0.590024	-1.876709	1.436588
C	-0.798201	-2.524125	-0.874550
C	1.124275	1.248408	-0.516596
C	0.540497	-2.671673	1.572209
C	0.344498	-3.313891	-0.767452
C	0.998135	-3.373796	0.457657
C	1.516004	2.107990	0.507124
C	2.099662	0.669680	-1.324690
C	3.843219	1.769637	-0.060254
C	1.280338	-2.742371	2.874768
C	0.836225	-4.097261	-1.947771
C	2.859423	2.366876	0.724615
C	3.440057	0.922450	-1.090384
C	5.296624	2.069004	0.165603
C	5.757065	3.290554	-0.624937
H	-2.261310	3.106949	-0.199523
H	-3.827234	3.415444	0.531621
H	-2.524332	2.772218	1.518918
H	-4.525946	0.417133	-1.519320
H	-3.343070	1.649434	-1.965090
H	-4.888541	2.117071	-1.264893
H	-4.123988	0.910400	2.218963
H	-5.337759	1.717610	1.230406
H	-5.035347	0.003228	1.007734
H	-0.684687	0.958821	1.243973
H	-0.957045	-1.318229	2.291192
H	-1.321764	-2.463402	-1.821640
H	1.889216	-3.985692	0.550550
H	0.781107	2.600202	1.132853
H	1.814256	-0.000258	-2.125410
H	2.122166	-2.046370	2.883600
H	0.638944	-2.485163	3.717348
H	1.686360	-3.738141	3.052984
H	1.873044	-4.407104	-1.821348
H	0.240717	-5.000648	-2.095196
H	0.768668	-3.516962	-2.868384
H	3.146300	3.040987	1.523014
H	4.186454	0.447070	-1.715909
H	5.476642	2.236926	1.229744
H	5.896959	1.203221	-0.122128
H	6.816554	3.485660	-0.453729
H	5.202978	4.184003	-0.333172
H	5.614232	3.146330	-1.696921

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	1.217290
O2	C11	1.217694
N3	N4	1.366908
N3	C9	1.364051
N3	C5	1.494784
N4	C11	1.357340
N4	H36	1.009344
C5	C6	1.526422
C5	C7	1.528244
C5	C8	1.528813
C6	H28	1.090418
C6	H29	1.091167
C6	H27	1.089925
C7	H31	1.090001
C7	H32	1.091318
C7	H30	1.087805
C8	H34	1.090892
C8	H33	1.091289
C8	H35	1.087108
C9	C10	1.498285
C10	C12	1.391547
C10	C13	1.386707
C11	C14	1.485823
C12	C15	1.388682
C12	H37	1.084874
C13	H38	1.083875
C13	C16	1.393184
C14	C18	1.392959
C14	C19	1.392595
C15	C21	1.499674
C15	C17	1.394502
C16	C17	1.389864
C16	C22	1.499539
C17	H39	1.084929
C18	C23	1.385315
C18	H40	1.083459
C19	C24	1.383998
C19	H41	1.082324
C20	C25	1.501006
C20	C23	1.393043
C20	C24	1.393353
C21	H44	1.090033
C21	H43	1.089717
C21	H42	1.092323
C22	H45	1.089486
C22	H47	1.090339
C22	H46	1.092004
C23	H48	1.083589
C24	H49	1.083686
C25	H51	1.092141
C25	H50	1.092246
C25	C26	1.526153
C26	H54	1.091032
C26	H52	1.090823
C26	H53	1.091050

Solvation input


CPCM Dielectric	-0.03977364Eh
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	-1115.30348008	Eh
Nuclear Repulsion	2402.84972156	Eh
Electronic Energy	-3518.15320165	Eh
One Electron Energy	-6290.45648555	Eh
Two Electron Energy	2772.30328391	Eh
Potential Energy	-2225.52251866	Eh
Kinetic Energy	1110.21903857	Eh
Virial Ratio	2.00457967
Dispersion correction	-0.029536332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.24123	-5.61763	2.62360
y	8.54430	-6.99289	1.55140
z	4.80450	-2.53636	2.26815
μ [Debye]			9.65703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.30348008	Eh
Final Single Point Energy	-1115.33301642
CPCM Dielectric	-0.03977364	Eh
Nuclear Repulsion	2402.84972156	Eh
Dispersion correction	-0.029536332	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License