terbinafine_CONF35_octanol

Title:	terbinafine_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466923
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H26N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
terbinafine_CONF35_octanol
N	2.329298	-1.263344	-0.362533
C	2.047771	-0.888636	1.067181
C	2.350956	0.550218	1.351837
C	1.465790	1.585484	0.927130
C	1.814907	2.934996	1.205755
C	-4.627654	-1.714920	-1.188269
C	1.719507	-2.588978	-0.733752
C	3.492482	0.869938	2.042149
C	0.248168	1.338043	0.247008
C	3.779307	-1.245400	-0.669458
C	3.005203	3.216875	1.915376
C	3.822707	2.206545	2.333917
C	0.960142	3.977476	0.779455
C	-5.015508	-1.686445	0.294114
C	-5.326942	-2.886291	-1.888136
C	-5.026620	-0.394656	-1.857322
C	0.235997	-2.576685	-0.566553
C	-0.561651	2.368670	-0.147957
C	-0.201393	3.704231	0.112485
C	-3.178171	-1.887483	-1.306020
C	-0.574623	-2.129145	-1.530814
C	-1.982419	-2.024225	-1.397494
H	2.656119	-1.550864	1.682133
H	1.002686	-1.122533	1.263457
H	2.003261	-2.769925	-1.769703
H	2.196219	-3.340738	-0.105946
H	4.154487	0.078630	2.373090
H	-0.073170	0.324929	0.039450
H	3.917184	-1.478226	-1.721791
H	4.280381	-1.988903	-0.054630
H	4.182919	-0.258773	-0.463788
H	3.255229	4.249478	2.127394
H	4.727811	2.424507	2.885042
H	1.241055	5.001395	0.995058
H	-4.737281	-2.613369	0.797239
H	-6.095446	-1.562063	0.392574
H	-4.533229	-0.859270	0.816778
H	-6.409670	-2.768483	-1.815177
H	-5.064468	-2.932860	-2.945739
H	-5.061502	-3.840032	-1.430381
H	-4.535604	0.456587	-1.383463
H	-4.765774	-0.389548	-2.916358
H	-6.105336	-0.248797	-1.775698
H	-0.174443	-2.919585	0.375663
H	-1.489451	2.153473	-0.662374
H	-0.849143	4.509366	-0.208751
H	-0.153256	-1.803341	-2.479048
H	1.886692	-0.564200	-0.965894

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C2	1.504575
N1	C10	1.482245
N1	H48	1.024083
N1	C7	1.505641
C2	H24	1.088777
C2	H23	1.089403
C2	C3	1.497749
C3	C4	1.426769
C3	C8	1.371799
C4	C9	1.416473
C4	C5	1.421512
C5	C11	1.414151
C5	C13	1.413902
C6	C14	1.532547
C6	C20	1.464460
C6	C15	1.533273
C6	C16	1.532939
C7	H25	1.089244
C7	H26	1.089283
C7	C17	1.492953
C8	C12	1.407372
C8	H27	1.083486
C9	C18	1.368940
C9	H28	1.082930
C10	H31	1.085650
C10	H29	1.086565
C10	H30	1.087145
C11	C12	1.365378
C11	H32	1.083390
C12	H33	1.081878
C13	H34	1.083424
C13	C19	1.366995
C14	H37	1.090866
C14	H36	1.091527
C14	H35	1.090749
C15	H40	1.090697
C15	H38	1.091559
C15	H39	1.090681
C16	H42	1.090699
C16	H43	1.091589
C16	H41	1.090987
C17	H44	1.083426
C17	C21	1.336861
C18	C19	1.407600
C18	H45	1.082473
C19	H46	1.082134
C20	C22	1.207016
C21	C22	1.417982
C21	H47	1.087587

Solvation input


CPCM Dielectric	-0.09601597Eh
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	-870.50683079	Eh
Nuclear Repulsion	1678.78434065	Eh
Electronic Energy	-2549.29117144	Eh
One Electron Energy	-4488.82504916	Eh
Two Electron Energy	1939.53387772	Eh
Potential Energy	-1736.70998394	Eh
Kinetic Energy	866.20315314	Eh
Virial Ratio	2.00496844

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.57543	17.33459	3.75917
y	-13.06341	11.07482	-1.98859
z	-6.50762	5.96570	-0.54192
μ [Debye]			10.89702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50683079	Eh
Dispersion correction	-0.02187043	Eh
Final Single Point Energy	-870.52870122	Eh
CPCM Dielectric	-0.09601597	Eh
Nuclear Repulsion	1678.78434065	Eh

Report data

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