terbinafine_CONF59_octanol

Title:	terbinafine_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433448
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_CONF59_octanol
N	-2.151523	-1.183727	-0.390751
C	-3.271667	-0.357967	0.027775
C	-2.864049	0.785031	0.919454
C	-1.962033	1.792944	0.465908
C	-1.588868	2.838019	1.354722
C	4.663161	-2.152823	-1.270194
C	-1.479213	-1.860038	0.696382
C	-3.370508	0.867577	2.191533
C	-1.428799	1.809488	-0.846518
C	-2.540636	-2.105664	-1.434933
C	-2.136887	2.876189	2.658555
C	-3.017830	1.915952	3.064608
C	-0.679855	3.830815	0.918955
C	4.947436	-1.740182	-2.718877
C	4.984297	-3.639895	-1.080875
C	5.522375	-1.312812	-0.317872
C	-0.028165	-2.115969	0.435926
C	-0.559225	2.789253	-1.242640
C	-0.170557	3.806544	-0.349329
C	3.244417	-1.925951	-0.977606
C	0.686830	-1.521223	-0.522986
C	2.071451	-1.755677	-0.744879
H	-4.051881	-0.944447	0.538667
H	-3.740188	0.039020	-0.878498
H	-1.545241	-1.252670	1.605326
H	-1.969011	-2.812726	0.957666
H	-4.057470	0.104343	2.538366
H	-1.703885	1.031753	-1.544098
H	-3.313396	-2.821519	-1.114253
H	-1.680124	-2.682325	-1.775942
H	-2.930238	-1.560211	-2.296271
H	-1.850818	3.680873	3.325518
H	-3.444774	1.948075	4.058837
H	-0.394474	4.615443	1.609716
H	6.000329	-1.904631	-2.956932
H	4.727744	-0.684005	-2.881189
H	4.349507	-2.320890	-3.422708
H	4.791866	-3.960898	-0.056094
H	4.387105	-4.263711	-1.747503
H	6.037599	-3.826992	-1.299287
H	5.319395	-0.247300	-0.434138
H	5.339816	-1.579279	0.724071
H	6.581481	-1.477744	-0.526200
H	0.453660	-2.819123	1.108045
H	-0.163251	2.782012	-2.250150
H	0.526591	4.569132	-0.672140
H	0.198611	-0.818104	-1.190635

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	C2	1.453192
N1	C7	1.446117
N1	C10	1.446269
C2	H23	1.101682
C2	H24	1.094733
C2	C3	1.505885
C3	C4	1.426613
C3	C8	1.371678
C4	C5	1.421768
C4	C9	1.416712
C5	C11	1.414836
C5	C13	1.414864
C6	C14	1.532895
C6	C15	1.533086
C6	C20	1.466258
C6	C16	1.533227
C7	H26	1.102627
C7	H25	1.095187
C7	C17	1.496288
C8	H27	1.083852
C8	C12	1.409160
C9	C18	1.368580
C9	H28	1.080353
C10	H31	1.091427
C10	H30	1.090553
C10	H29	1.101109
C11	C12	1.364916
C11	H32	1.083601
C12	H33	1.082499
C13	H34	1.083621
C13	C19	1.366937
C14	H36	1.090926
C14	H35	1.091924
C14	H37	1.090926
C15	H38	1.090985
C15	H40	1.091858
C15	H39	1.090953
C16	H41	1.090887
C16	H42	1.090861
C16	H43	1.091929
C17	H44	1.085507
C17	C21	1.335834
C18	H45	1.082554
C18	C19	1.408527
C19	H46	1.082480
C20	C22	1.207893
C21	H47	1.085582
C21	C22	1.421753

Solvation input


CPCM Dielectric	-0.01849018Eh
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	-870.04340190	Eh
Nuclear Repulsion	1656.49583512	Eh
Electronic Energy	-2526.53923702	Eh
One Electron Energy	-4465.92500054	Eh
Two Electron Energy	1939.38576353	Eh
Potential Energy	-1735.89787256	Eh
Kinetic Energy	865.85447066	Eh
Virial Ratio	2.00483792
Dispersion correction	-0.020723783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.74056	-17.09775	-0.35719
y	-16.14793	15.77491	-0.37302
z	-8.10122	8.26789	0.16667
μ [Debye]			1.37939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.0434019	Eh
Final Single Point Energy	-870.06412568
CPCM Dielectric	-0.01849018	Eh
Nuclear Repulsion	1656.49583512	Eh
Dispersion correction	-0.020723783	Eh

Report data

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