terbinafine_CONF183_octanol

Title:	terbinafine_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465882
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_CONF183_octanol
N	1.961377	-1.477752	0.648243
C	1.880171	-0.327050	1.610677
C	2.625275	0.877756	1.109208
C	1.968907	2.052860	0.639769
C	2.768057	3.134069	0.171914
C	-5.048921	-2.506527	-0.904767
C	1.247386	-1.251877	-0.657361
C	3.998225	0.825347	1.122101
C	0.561522	2.214656	0.625506
C	1.552317	-2.744544	1.302042
C	4.176539	3.025377	0.187868
C	4.782030	1.894825	0.657156
C	2.142507	4.312271	-0.298853
C	-5.685307	-1.238141	-1.484148
C	-5.457092	-2.667703	0.564544
C	-5.500798	-3.730572	-1.708296
C	-0.235028	-1.277777	-0.527597
C	-0.013924	3.367786	0.166714
C	0.781527	4.429568	-0.304835
C	-3.590205	-2.394321	-0.979738
C	-0.970838	-2.246561	-1.080313
C	-2.387403	-2.300945	-1.018961
H	2.331459	-0.685229	2.535349
H	0.827819	-0.150288	1.815036
H	1.601867	-0.296891	-1.046717
H	1.595543	-2.037302	-1.327107
H	4.497140	-0.057969	1.506777
H	-0.082775	1.430449	0.997097
H	1.584653	-3.549612	0.572560
H	0.545640	-2.644666	1.697641
H	2.246715	-2.955279	2.110502
H	4.769617	3.858404	-0.169846
H	5.860810	1.817448	0.680996
H	2.765174	5.125069	-0.652880
H	-5.383071	-0.349954	-0.927835
H	-6.773052	-1.313150	-1.431864
H	-5.408708	-1.094297	-2.529325
H	-5.018468	-3.564571	1.003885
H	-5.144261	-1.809935	1.161202
H	-6.542733	-2.751799	0.641147
H	-5.223621	-3.641901	-2.759496
H	-5.059564	-4.648687	-1.318211
H	-6.586502	-3.830140	-1.654308
H	-0.720854	-0.464634	-0.001274
H	-1.091635	3.466818	0.171204
H	0.312076	5.335588	-0.664978
H	-0.480272	-3.053841	-1.617861
H	2.948791	-1.583010	0.401224

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	1.502328
N1	C10	1.483086
N1	H48	1.023271
N1	C7	1.505126
C2	H23	1.089482
C2	H24	1.086486
C2	C3	1.502734
C3	C8	1.374010
C3	C4	1.425504
C4	C9	1.416726
C4	C5	1.423567
C5	C11	1.412760
C5	C13	1.414600
C6	C20	1.464945
C6	C15	1.533446
C6	C16	1.532363
C6	C14	1.532799
C7	H26	1.089342
C7	H25	1.090529
C7	C17	1.488308
C8	H27	1.084960
C8	C12	1.405100
C9	C18	1.367968
C9	H28	1.080823
C10	H31	1.086373
C10	H29	1.086887
C10	H30	1.086219
C11	C12	1.365649
C11	H32	1.083344
C12	H33	1.081814
C13	H34	1.083370
C13	C19	1.366038
C14	H37	1.090685
C14	H36	1.091581
C14	H35	1.090737
C15	H40	1.091584
C15	H38	1.090772
C15	H39	1.090702
C16	H42	1.090774
C16	H41	1.090739
C16	H43	1.091596
C17	C21	1.336209
C17	H44	1.083626
C18	H45	1.082261
C18	C19	1.408006
C19	H46	1.082109
C20	C22	1.207058
C21	C22	1.418936
C21	H47	1.086883

Solvation input


CPCM Dielectric	-0.09934602Eh
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	-870.50519022	Eh
Nuclear Repulsion	1646.04602724	Eh
Electronic Energy	-2516.55121745	Eh
One Electron Energy	-4423.59963012	Eh
Two Electron Energy	1907.04841266	Eh
Potential Energy	-1736.70830892	Eh
Kinetic Energy	866.20311871	Eh
Virial Ratio	2.00496659

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.34757	23.43195	3.08438
y	-18.34820	15.88754	-2.46065
z	-0.63424	1.78623	1.15199
μ [Debye]			10.44778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50519022	Eh
Dispersion correction	-0.02111434	Eh
Final Single Point Energy	-870.52630455	Eh
CPCM Dielectric	-0.09934602	Eh
Nuclear Repulsion	1646.04602724	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License