terbinafine_CONF173_octanol

Title:	terbinafine_CONF173_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433495
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H25N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
terbinafine_CONF173_octanol
N	-2.130997	-1.410049	0.155827
C	-1.673938	-0.130481	0.660605
C	-2.054116	1.039190	-0.216441
C	-1.956092	2.370851	0.288459
C	-2.311055	3.462555	-0.551553
C	4.990671	-2.768996	-0.421235
C	-1.347633	-2.516971	0.678734
C	-2.461363	0.850488	-1.512206
C	-1.506318	2.660917	1.600398
C	-3.541509	-1.605506	0.423588
C	-2.736611	3.214629	-1.877065
C	-2.802155	1.934520	-2.345542
C	-2.228580	4.782552	-0.050393
C	5.915261	-2.288324	0.703036
C	5.102425	-1.826490	-1.625373
C	5.383830	-4.189685	-0.840696
C	0.051078	-2.514625	0.157105
C	-1.432882	3.949817	2.056465
C	-1.802972	5.024847	1.226156
C	3.605816	-2.760121	0.058470
C	1.127795	-2.675824	0.931840
C	2.462160	-2.726395	0.444164
H	-0.582042	-0.151189	0.740320
H	-2.041768	0.034559	1.685709
H	-1.341204	-2.551648	1.780577
H	-1.832356	-3.441443	0.346371
H	-2.527583	-0.155206	-1.905417
H	-1.207310	1.858515	2.261331
H	-4.131154	-0.793012	-0.001724
H	-3.772572	-1.652754	1.498987
H	-3.887071	-2.533553	-0.034093
H	-3.003435	4.052138	-2.510513
H	-3.120717	1.740816	-3.362033
H	-2.508625	5.603912	-0.699639
H	5.657361	-1.279018	1.026736
H	6.950475	-2.275768	0.356491
H	5.860261	-2.945656	1.571829
H	6.128807	-1.812707	-1.997013
H	4.453454	-2.147339	-2.441407
H	4.827783	-0.805400	-1.357085
H	6.413044	-4.196302	-1.205010
H	5.320265	-4.886138	-0.003637
H	4.742866	-4.562462	-1.640593
H	0.167306	-2.404862	-0.917231
H	-1.086026	4.144368	3.063314
H	-1.744851	6.039228	1.599533
H	1.002915	-2.775333	2.007703

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C7	1.453399
N1	C10	1.448946
N1	C2	1.449482
C2	H24	1.101533
C2	C3	1.510588
C2	H23	1.094998
C3	C8	1.371301
C3	C4	1.427534
C4	C9	1.416905
C4	C5	1.422475
C5	C13	1.414339
C5	C11	1.414053
C6	C20	1.465612
C6	C16	1.532605
C6	C15	1.533217
C6	C14	1.532938
C7	C17	1.492814
C7	H25	1.102407
C7	H26	1.095477
C8	H27	1.081860
C8	C12	1.409153
C9	C18	1.369180
C9	H28	1.081706
C10	H30	1.100957
C10	H29	1.090283
C10	H31	1.090943
C11	H32	1.083454
C11	C12	1.364715
C12	H33	1.082708
C13	C19	1.367270
C13	H34	1.083779
C14	H36	1.091750
C14	H35	1.090868
C14	H37	1.090831
C15	H40	1.090886
C15	H38	1.091680
C15	H39	1.090880
C16	H42	1.090759
C16	H41	1.091810
C16	H43	1.090703
C17	H44	1.086165
C17	C21	1.336233
C18	C19	1.407860
C18	H45	1.082545
C19	H46	1.082477
C20	C22	1.207413
C21	C22	1.421589
C21	H47	1.087648

Solvation input


CPCM Dielectric	-0.01820753Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.04468938	Eh
Nuclear Repulsion	1598.39610223	Eh
Electronic Energy	-2468.44079161	Eh
One Electron Energy	-4349.31549914	Eh
Two Electron Energy	1880.87470753	Eh
Potential Energy	-1735.88952167	Eh
Kinetic Energy	865.84483229	Eh
Virial Ratio	2.00485059
Dispersion correction	-0.018708069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.69216	-17.62593	0.06623
y	-16.93361	16.72322	-0.21039
z	-0.08735	0.44695	0.35960
μ [Debye]			1.07227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04468938	Eh
Final Single Point Energy	-870.06339745
CPCM Dielectric	-0.01820753	Eh
Nuclear Repulsion	1598.39610223	Eh
Dispersion correction	-0.018708069	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License