terbinafine_CONF29_octanol

Title:	terbinafine_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465889
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_CONF29_octanol
N	2.352946	-1.287745	-0.350181
C	2.054648	-0.899331	1.072760
C	2.334185	0.547205	1.343907
C	1.423084	1.563199	0.926915
C	1.744372	2.919989	1.204260
C	-4.567094	-1.648645	-1.198468
C	1.752517	-2.620320	-0.713424
C	3.478248	0.892474	2.017664
C	0.205475	1.289786	0.256753
C	3.806065	-1.264489	-0.641772
C	2.940324	3.228416	1.893068
C	3.787142	2.236690	2.297526
C	0.857213	3.942966	0.797225
C	-5.036194	-2.208423	0.148641
C	-5.299977	-2.357244	-2.342848
C	-4.839337	-0.140287	-1.259758
C	0.266665	-2.604002	-0.570325
C	-0.633787	2.302072	-0.124092
C	-0.305960	3.644546	0.143877
C	-3.126110	-1.870318	-1.336259
C	-0.528020	-2.169125	-1.553601
C	-1.934773	-2.039038	-1.431951
H	2.667113	-1.545520	1.700653
H	1.011736	-1.145674	1.263991
H	2.053436	-2.815118	-1.741953
H	2.219924	-3.362101	-0.067036
H	4.160106	0.115785	2.342990
H	-0.089624	0.270399	0.042383
H	4.305872	-1.992017	-0.006703
H	4.199525	-0.270707	-0.451113
H	3.957329	-1.516778	-1.687960
H	3.171306	4.266392	2.100577
H	4.697227	2.475106	2.831805
H	1.115267	4.972432	1.015257
H	-4.848448	-3.280399	0.222544
H	-6.109486	-2.046790	0.264126
H	-4.530834	-1.717928	0.981694
H	-4.986886	-1.974567	-3.315006
H	-5.118289	-3.432613	-2.326876
H	-6.375662	-2.197126	-2.249110
H	-4.320508	0.391121	-0.460464
H	-4.519164	0.284049	-2.212227
H	-5.908933	0.048233	-1.149629
H	-0.159007	-2.924188	0.373353
H	-1.561061	2.066680	-0.630868
H	-0.978928	4.435025	-0.161747
H	-0.093169	-1.868042	-2.504150
H	1.912330	-0.597013	-0.964615

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	1.504862
N1	C10	1.482269
N1	H48	1.024101
N1	C7	1.506060
C2	H24	1.088540
C2	H23	1.089460
C2	C3	1.498041
C3	C4	1.426966
C3	C8	1.371874
C4	C5	1.421628
C4	C9	1.416490
C5	C11	1.414173
C5	C13	1.413934
C6	C16	1.533955
C6	C20	1.464432
C6	C14	1.532354
C6	C15	1.532591
C7	C17	1.492816
C7	H25	1.089206
C7	H26	1.089278
C8	C12	1.407357
C8	H27	1.083519
C9	H28	1.082676
C9	C18	1.368987
C10	H30	1.085709
C10	H31	1.086757
C10	H29	1.087390
C11	C12	1.365360
C11	H32	1.083424
C12	H33	1.081920
C13	H34	1.083481
C13	C19	1.367073
C14	H37	1.090849
C14	H35	1.090799
C14	H36	1.091521
C15	H38	1.090669
C15	H40	1.091569
C15	H39	1.090726
C16	H41	1.091077
C16	H43	1.091652
C16	H42	1.090765
C17	H44	1.083625
C17	C21	1.336964
C18	C19	1.407663
C18	H45	1.082621
C19	H46	1.082196
C20	C22	1.207024
C21	C22	1.417983
C21	H47	1.087791

Solvation input


CPCM Dielectric	-0.09615358Eh
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	-870.50674265	Eh
Nuclear Repulsion	1683.20698378	Eh
Electronic Energy	-2553.71372643	Eh
One Electron Energy	-4497.64970186	Eh
Two Electron Energy	1943.93597544	Eh
Potential Energy	-1736.70583912	Eh
Kinetic Energy	866.19909647	Eh
Virial Ratio	2.00497304

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.17916	16.97988	3.80072
y	-12.66571	10.66172	-2.00399
z	-6.32400	5.82578	-0.49823
μ [Debye]			10.99447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50674265	Eh
Dispersion correction	-0.02208698	Eh
Final Single Point Energy	-870.52882963	Eh
CPCM Dielectric	-0.09615358	Eh
Nuclear Repulsion	1683.20698378	Eh

Report data

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