terbinafine_CONF59_octanol

Title:	terbinafine_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465903
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_CONF59_octanol
N	2.161176	-1.209272	-0.503152
C	3.308638	-0.353051	-0.039127
C	2.871217	0.767341	0.854803
C	2.117842	1.869616	0.353622
C	1.654338	2.850075	1.273364
C	-4.792922	-2.183558	-1.184736
C	1.373264	-1.814910	0.625712
C	3.183240	0.707898	2.189413
C	1.805904	2.040960	-1.017272
C	2.636243	-2.238796	-1.458369
C	1.993895	2.741956	2.641902
C	2.758400	1.702997	3.088917
C	0.867163	3.926993	0.805233
C	-5.058355	-1.263542	-2.383333
C	-5.789278	-1.872909	-0.061313
C	-4.926526	-3.648622	-1.613218
C	0.035442	-2.272972	0.145875
C	1.047430	3.099018	-1.441398
C	0.561344	4.046928	-0.521724
C	-3.433894	-1.944375	-0.694632
C	-1.013907	-1.445656	0.186797
C	-2.312571	-1.753711	-0.290511
H	3.803757	0.003761	-0.942693
H	3.999758	-1.016467	0.479211
H	1.977035	-2.624360	1.035026
H	1.259016	-1.048094	1.388815
H	3.760132	-0.129071	2.564266
H	2.185794	1.351074	-1.761103
H	3.337282	-2.894664	-0.948701
H	3.126755	-1.748556	-2.294866
H	1.790295	-2.813316	-1.824859
H	1.642358	3.501696	3.329589
H	3.028998	1.628466	4.133719
H	0.511266	4.660309	1.518852
H	-6.069691	-1.429422	-2.759025
H	-4.360542	-1.457670	-3.198768
H	-4.971492	-0.212319	-2.105568
H	-5.719944	-0.831748	0.256222
H	-6.808173	-2.050807	-0.410277
H	-5.617592	-2.505253	0.810606
H	-5.935784	-3.836570	-1.984028
H	-4.224185	-3.896122	-2.410151
H	-4.743657	-4.325842	-0.777971
H	-0.059775	-3.275346	-0.254287
H	0.824873	3.212114	-2.494452
H	-0.043973	4.873512	-0.870234
H	-0.885094	-0.450446	0.607346
H	1.510494	-0.606768	-1.014638

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	1.505026
N1	C7	1.503974
N1	C10	1.482581
N1	H48	1.023727
C2	H24	1.089239
C2	C3	1.498575
C2	H23	1.090362
C3	C4	1.426102
C3	C8	1.371888
C4	C5	1.421992
C4	C9	1.416338
C5	C11	1.414173
C5	C13	1.413699
C6	C16	1.532273
C6	C20	1.464366
C6	C15	1.533397
C6	C14	1.534118
C7	H25	1.089627
C7	H26	1.087835
C7	C17	1.493262
C8	H27	1.083437
C8	C12	1.407060
C9	C18	1.369179
C9	H28	1.083302
C10	H30	1.086584
C10	H29	1.086913
C10	H31	1.086285
C11	C12	1.365184
C11	H32	1.083373
C12	H33	1.081845
C13	C19	1.367013
C13	H34	1.083359
C14	H36	1.090671
C14	H37	1.090765
C14	H35	1.091541
C15	H39	1.091591
C15	H40	1.090678
C15	H38	1.090712
C16	H43	1.090736
C16	H41	1.091525
C16	H42	1.090707
C17	H44	1.083490
C17	C21	1.336884
C18	C19	1.407343
C18	H45	1.082241
C19	H46	1.082178
C20	C22	1.207076
C21	H47	1.088070
C21	C22	1.417480

Solvation input


CPCM Dielectric	-0.09537126Eh
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	-870.50599958	Eh
Nuclear Repulsion	1663.93946902	Eh
Electronic Energy	-2534.44546860	Eh
One Electron Energy	-4459.20265415	Eh
Two Electron Energy	1924.75718555	Eh
Potential Energy	-1736.70909214	Eh
Kinetic Energy	866.20309256	Eh
Virial Ratio	2.00496755

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.64608	19.06489	3.41882
y	-16.86806	14.93453	-1.93353
z	-9.35709	8.52816	-0.82893
μ [Debye]			10.20334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50599958	Eh
Dispersion correction	-0.02117868	Eh
Final Single Point Energy	-870.52717826	Eh
CPCM Dielectric	-0.09537126	Eh
Nuclear Repulsion	1663.93946902	Eh

Report data

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