terbinafine_CONF42_octanol

Title:	terbinafine_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465897
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_CONF42_octanol
N	1.653824	-0.772823	-0.536552
C	2.985224	-0.319939	0.003696
C	2.874828	0.845543	0.937487
C	2.579755	2.155232	0.455518
C	2.440723	3.211181	1.396832
C	-5.210617	-2.879291	-1.262906
C	0.732390	-1.272334	0.538437
C	3.060905	0.640871	2.281360
C	2.420811	2.460482	-0.918437
C	1.848906	-1.780827	-1.607330
C	2.632754	2.950216	2.773502
C	2.947649	1.694655	3.207066
C	2.120160	4.511051	0.942735
C	-5.929057	-1.545227	-1.032684
C	-5.908825	-3.991450	-0.472865
C	-5.217273	-3.220822	-2.757894
C	-0.664920	-1.384031	0.038952
C	2.113990	3.730356	-1.327831
C	1.952134	4.766818	-0.389532
C	-3.822296	-2.763183	-0.808559
C	-1.328990	-2.541366	-0.013625
C	-2.676752	-2.650934	-0.445027
H	3.605475	-0.094762	-0.863541
H	3.419618	-1.183158	0.506169
H	1.131019	-2.224061	0.889131
H	0.780894	-0.552470	1.355408
H	3.294308	-0.353955	2.641426
H	2.563550	1.698225	-1.674478
H	2.354797	-2.646565	-1.187110
H	2.454664	-1.344144	-2.396522
H	0.884261	-2.074531	-2.010407
H	2.530408	3.765531	3.479430
H	3.102576	1.499122	4.259732
H	2.011155	5.304991	1.671743
H	-6.964638	-1.617868	-1.369910
H	-5.452237	-0.735110	-1.585925
H	-5.938332	-1.273947	0.023743
H	-5.416737	-4.953709	-0.619444
H	-5.918686	-3.775071	0.596149
H	-6.944055	-4.089068	-0.804993
H	-4.715617	-4.169442	-2.952897
H	-6.246022	-3.305687	-3.112948
H	-4.721452	-2.447565	-3.346136
H	-1.153216	-0.460618	-0.256810
H	2.001539	3.941223	-2.383383
H	1.705206	5.764748	-0.727199
H	-0.835061	-3.459829	0.292120
H	1.200807	0.039082	-0.966965

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	1.483474
N1	C2	1.506518
N1	H48	1.024534
N1	C7	1.501384
C2	H24	1.089185
C2	H23	1.089732
C2	C3	1.497498
C3	C8	1.372046
C3	C4	1.426411
C4	C5	1.421418
C4	C9	1.416401
C5	C11	1.414284
C5	C13	1.413728
C6	C20	1.465383
C6	C16	1.533518
C6	C15	1.532500
C6	C14	1.532607
C7	H26	1.089953
C7	H25	1.089805
C7	C17	1.488098
C8	H27	1.083422
C8	C12	1.407203
C9	H28	1.083055
C9	C18	1.369059
C10	H30	1.086489
C10	H29	1.087204
C10	H31	1.085943
C11	H32	1.083304
C11	C12	1.365126
C12	H33	1.081823
C13	H34	1.083363
C13	C19	1.366962
C14	H36	1.090744
C14	H35	1.091525
C14	H37	1.090741
C15	H38	1.090678
C15	H39	1.090737
C15	H40	1.091577
C16	H43	1.090777
C16	H42	1.091600
C16	H41	1.090672
C17	H44	1.085633
C17	C21	1.335357
C18	H45	1.082266
C18	C19	1.407429
C19	H46	1.082061
C20	C22	1.207073
C21	C22	1.419357
C21	H47	1.086748

Solvation input


CPCM Dielectric	-0.09738426Eh
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	-870.50837047	Eh
Nuclear Repulsion	1621.44742282	Eh
Electronic Energy	-2491.95579329	Eh
One Electron Energy	-4374.25079709	Eh
Two Electron Energy	1882.29500380	Eh
Potential Energy	-1736.70628448	Eh
Kinetic Energy	866.19791401	Eh
Virial Ratio	2.00497630

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.03760	22.71707	2.67947
y	-17.73638	16.50270	-1.23368
z	-9.92311	9.07018	-0.85293
μ [Debye]			7.80503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50837047	Eh
Dispersion correction	-0.02035164	Eh
Final Single Point Energy	-870.5287221	Eh
CPCM Dielectric	-0.09738426	Eh
Nuclear Repulsion	1621.44742282	Eh

Report data

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