terbinafine_CONF177_octanol

Title:	terbinafine_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465879
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_CONF177_octanol
N	2.027494	-1.511469	0.495641
C	1.933615	-0.439473	1.543908
C	2.622666	0.824648	1.112621
C	1.915687	2.016445	0.778013
C	2.664687	3.152154	0.357374
C	-4.990688	-2.475890	-1.007949
C	1.302158	-1.197855	-0.785524
C	3.994997	0.807247	1.047970
C	0.506609	2.144052	0.853597
C	1.641894	-2.830852	1.051918
C	4.073647	3.077994	0.285357
C	4.728590	1.929619	0.628131
C	1.989443	4.348255	0.018943
C	-5.574192	-1.219990	-0.352753
C	-5.334881	-3.710979	-0.166496
C	-5.557594	-2.637156	-2.423274
C	-0.178536	-1.234214	-0.642634
C	-0.117243	3.315809	0.522681
C	0.628279	4.431878	0.097118
C	-3.533411	-2.350702	-1.086783
C	-0.916680	-2.185660	-1.221817
C	-2.331698	-2.251916	-1.142232
H	2.422758	-0.848962	2.427275
H	0.881832	-0.318348	1.787911
H	1.652111	-0.218535	-1.113036
H	1.644674	-1.935956	-1.509679
H	4.533920	-0.090470	1.332574
H	-0.101257	1.315556	1.188970
H	2.332603	-3.084153	1.851268
H	1.700895	-3.579882	0.266667
H	0.629301	-2.782806	1.441575
H	4.627572	3.950795	-0.038768
H	5.808260	1.877408	0.585274
H	2.574542	5.201615	-0.302140
H	-5.185895	-1.078841	0.656796
H	-6.660199	-1.306815	-0.285892
H	-5.344616	-0.324752	-0.932055
H	-4.929057	-4.621148	-0.609920
H	-4.943125	-3.624310	0.847813
H	-6.418609	-3.823893	-0.099844
H	-6.643877	-2.734305	-2.378583
H	-5.323395	-1.773939	-3.047455
H	-5.159989	-3.527273	-2.912506
H	-0.660257	-0.443585	-0.079895
H	-1.194828	3.386940	0.593332
H	0.120674	5.351767	-0.162045
H	-0.428981	-2.968004	-1.797529
H	3.014813	-1.582397	0.235980

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	C10	1.482870
N1	H48	1.023354
N1	C7	1.505274
N1	C2	1.502282
C2	H23	1.089624
C2	H24	1.086488
C2	C3	1.502931
C3	C8	1.373963
C3	C4	1.425539
C4	C5	1.423999
C4	C9	1.416862
C5	C11	1.412747
C5	C13	1.414619
C6	C20	1.464767
C6	C15	1.533609
C6	C16	1.533145
C6	C14	1.532006
C7	H25	1.090321
C7	H26	1.089271
C7	C17	1.488017
C8	C12	1.405042
C8	H27	1.085050
C9	C18	1.368105
C9	H28	1.080917
C10	H31	1.086041
C10	H29	1.086370
C10	H30	1.086805
C11	H32	1.083361
C11	C12	1.365727
C12	H33	1.081781
C13	C19	1.365969
C13	H34	1.083355
C14	H37	1.090755
C14	H36	1.091522
C14	H35	1.090819
C15	H40	1.091631
C15	H39	1.090783
C15	H38	1.090745
C16	H42	1.090685
C16	H41	1.091534
C16	H43	1.090755
C17	H44	1.083432
C17	C21	1.336248
C18	C19	1.408019
C18	H45	1.082239
C19	H46	1.082139
C20	C22	1.207041
C21	C22	1.418802
C21	H47	1.086902

Solvation input


CPCM Dielectric	-0.09918662Eh
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	-870.50506032	Eh
Nuclear Repulsion	1648.71590768	Eh
Electronic Energy	-2519.22096800	Eh
One Electron Energy	-4428.95767098	Eh
Two Electron Energy	1909.73670299	Eh
Potential Energy	-1736.70892537	Eh
Kinetic Energy	866.20386505	Eh
Virial Ratio	2.00496557

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.80289	22.98913	3.18624
y	-18.48926	15.95448	-2.53478
z	-1.79775	2.68138	0.88364
μ [Debye]			10.58989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50506032	Eh
Dispersion correction	-0.02116951	Eh
Final Single Point Energy	-870.52622983	Eh
CPCM Dielectric	-0.09918662	Eh
Nuclear Repulsion	1648.71590768	Eh

Report data

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