terbinafine_CONF124_octanol

Title:	terbinafine_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466883
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_CONF124_octanol
N	2.646079	-1.777175	0.515818
C	2.218989	-0.717258	1.490883
C	2.470638	0.671492	0.974922
C	1.413161	1.586688	0.698781
C	1.746776	2.870691	0.181528
C	-4.483896	-1.758346	-0.829187
C	1.930166	-1.732368	-0.805858
C	3.774407	1.060428	0.782275
C	0.044272	1.300999	0.928652
C	2.588024	-3.119091	1.148132
C	3.101008	3.214162	-0.027177
C	4.097387	2.330793	0.276176
C	0.716821	3.795114	-0.112305
C	-5.094278	-1.904033	-2.228085
C	-5.099626	-0.548070	-0.117592
C	-4.741839	-3.029064	-0.012351
C	0.475213	-2.018404	-0.690686
C	-0.928521	2.217821	0.637990
C	-0.593715	3.477820	0.105911
C	-3.038788	-1.553050	-0.953471
C	-0.448853	-1.153365	-1.116576
C	-1.845940	-1.389603	-1.038643
H	2.802639	-0.897400	2.393711
H	1.178540	-0.916319	1.731232
H	2.114110	-0.750388	-1.239504
H	2.431501	-2.475143	-1.428812
H	4.583102	0.380589	1.028920
H	-0.255802	0.350983	1.346892
H	2.879342	-3.869476	0.418453
H	1.580428	-3.314508	1.502702
H	3.276470	-3.138923	1.988465
H	3.337684	4.195599	-0.420216
H	5.135066	2.601879	0.133959
H	0.987992	4.765324	-0.510936
H	-4.672839	-2.758114	-2.759754
H	-4.925098	-1.011628	-2.831785
H	-6.172120	-2.056644	-2.147405
H	-4.683382	-0.419015	0.882442
H	-4.928440	0.372602	-0.676869
H	-6.177842	-0.685383	-0.017573
H	-4.308015	-3.906844	-0.493067
H	-4.320865	-2.949780	0.990833
H	-5.815827	-3.196633	0.086532
H	0.172348	-2.978681	-0.289340
H	-1.966479	1.972178	0.822232
H	-1.374457	4.191972	-0.120596
H	-0.140320	-0.203656	-1.543707
H	3.630059	-1.606244	0.294727

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	1.502192
N1	C10	1.484564
N1	H48	1.022896
N1	C7	1.503784
C2	C3	1.502721
C2	H24	1.086244
C2	H23	1.090044
C3	C8	1.374117
C3	C4	1.425516
C4	C5	1.423908
C4	C9	1.417151
C5	C11	1.412613
C5	C13	1.414816
C6	C16	1.532475
C6	C20	1.464899
C6	C14	1.533201
C6	C15	1.533055
C7	C17	1.487269
C7	H26	1.091386
C7	H25	1.089114
C8	C12	1.405091
C8	H27	1.084897
C9	C18	1.367981
C9	H28	1.080509
C10	H31	1.086513
C10	H30	1.085890
C10	H29	1.086451
C11	H32	1.083381
C11	C12	1.365699
C12	H33	1.081892
C13	H34	1.083396
C13	C19	1.365942
C14	H36	1.090625
C14	H37	1.091578
C14	H35	1.090751
C15	H39	1.090749
C15	H40	1.091517
C15	H38	1.090863
C16	H42	1.090818
C16	H43	1.091470
C16	H41	1.090774
C17	H44	1.083945
C17	C21	1.335505
C18	C19	1.408120
C18	H45	1.082424
C19	H46	1.082071
C20	C22	1.207003
C21	C22	1.419061
C21	H47	1.086085

Solvation input


CPCM Dielectric	-0.09899375Eh
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	-870.50437625	Eh
Nuclear Repulsion	1707.63636021	Eh
Electronic Energy	-2578.14073645	Eh
One Electron Energy	-4546.97284988	Eh
Two Electron Energy	1968.83211343	Eh
Potential Energy	-1736.71407333	Eh
Kinetic Energy	866.20969708	Eh
Virial Ratio	2.00495801

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.72666	18.93052	4.20386
y	-17.17658	14.17335	-3.00323
z	-0.62500	1.57706	0.95207
μ [Debye]			13.35309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50437625	Eh
Dispersion correction	-0.02306404	Eh
Final Single Point Energy	-870.52744029	Eh
CPCM Dielectric	-0.09899375	Eh
Nuclear Repulsion	1707.63636021	Eh

Report data

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