terbinafine_CONF148_octanol

Title:	terbinafine_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465867
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_CONF148_octanol
N	1.961479	-1.197398	-0.615984
C	3.062766	-0.173242	-0.581529
C	2.518372	1.226497	-0.601036
C	2.462930	2.047944	0.563612
C	1.888666	3.345479	0.450054
C	-4.958289	-2.964611	-0.671062
C	1.078415	-1.141115	0.599118
C	2.039161	1.706595	-1.795712
C	2.940001	1.642049	1.834904
C	2.511530	-2.555259	-0.846163
C	1.393683	3.788152	-0.797212
C	1.468146	2.986586	-1.900495
C	1.813822	4.178449	1.590876
C	-6.049854	-2.018418	-0.158430
C	-5.072328	-4.325168	0.024058
C	-5.094204	-3.141516	-2.188417
C	-0.188349	-1.897615	0.387661
C	2.853496	2.471304	2.919707
C	2.284555	3.754034	2.801047
C	-3.647835	-2.380198	-0.379433
C	-1.324450	-1.257576	0.093501
C	-2.567887	-1.894695	-0.146109
H	3.665364	-0.355869	-1.470263
H	3.679487	-0.402294	0.284312
H	1.665691	-1.533410	1.429918
H	0.859242	-0.092982	0.790381
H	2.099882	1.086551	-2.683601
H	3.382720	0.664219	1.967579
H	3.085375	-2.552303	-1.768843
H	1.697272	-3.268575	-0.933810
H	3.152406	-2.823228	-0.009864
H	0.956393	4.777047	-0.864786
H	1.094343	3.329085	-2.856208
H	1.374164	5.163179	1.487142
H	-7.035274	-2.434207	-0.376741
H	-5.984205	-1.039981	-0.636038
H	-5.977556	-1.873976	0.920278
H	-6.046723	-4.769629	-0.187313
H	-4.305116	-5.017113	-0.325747
H	-4.974339	-4.229654	1.106147
H	-6.070109	-3.569390	-2.425405
H	-5.009908	-2.187452	-2.710351
H	-4.329050	-3.811952	-2.582088
H	-0.171957	-2.977541	0.477207
H	3.225827	2.137612	3.879605
H	2.223059	4.398287	3.668313
H	-1.322075	-0.172071	0.026681
H	1.368787	-0.971878	-1.420800

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	1.504299
N1	C10	1.483012
N1	H48	1.024633
N1	C7	1.503144
C2	C3	1.502004
C2	H24	1.087424
C2	H23	1.089186
C3	C4	1.426273
C3	C8	1.373822
C4	C5	1.423472
C4	C9	1.417226
C5	C13	1.414537
C5	C11	1.413025
C6	C14	1.532836
C6	C20	1.464198
C6	C16	1.533667
C6	C15	1.532094
C7	C17	1.490536
C7	H26	1.087750
C7	H25	1.090421
C8	C12	1.405494
C8	H27	1.084661
C9	C18	1.368190
C9	H28	1.081552
C10	H29	1.086575
C10	H30	1.086056
C10	H31	1.087164
C11	C12	1.365755
C11	H32	1.083375
C12	H33	1.081860
C13	H34	1.083399
C13	C19	1.366101
C14	H36	1.090760
C14	H37	1.090734
C14	H35	1.091601
C15	H40	1.090707
C15	H38	1.091636
C15	H39	1.090764
C16	H42	1.090761
C16	H41	1.091618
C16	H43	1.090835
C17	C21	1.336752
C17	H44	1.083756
C18	H45	1.082305
C18	C19	1.408251
C19	H46	1.082125
C20	C22	1.206831
C21	H47	1.087562
C21	C22	1.417557

Solvation input


CPCM Dielectric	-0.09736439Eh
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	-870.50591350	Eh
Nuclear Repulsion	1639.43674095	Eh
Electronic Energy	-2509.94265445	Eh
One Electron Energy	-4410.36611220	Eh
Two Electron Energy	1900.42345775	Eh
Potential Energy	-1736.70993475	Eh
Kinetic Energy	866.20402125	Eh
Virial Ratio	2.00496637

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.80655	19.88658	3.08003
y	-21.25233	19.24869	-2.00364
z	-4.93840	3.87146	-1.06694
μ [Debye]			9.72533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.5059135	Eh
Dispersion correction	-0.02065954	Eh
Final Single Point Energy	-870.52657304	Eh
CPCM Dielectric	-0.09736439	Eh
Nuclear Repulsion	1639.43674095	Eh

Report data

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