terbinafine_CONF100_octanol

Title:	terbinafine_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466877
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_CONF100_octanol
N	1.572110	-0.685972	-1.109477
C	1.138667	0.011551	0.147991
C	1.335459	1.498807	0.078839
C	2.409935	2.164262	0.738960
C	2.494013	3.581846	0.636372
C	-5.171765	-3.159435	-0.239832
C	1.104376	-2.115731	-1.133720
C	0.413533	2.231635	-0.628253
C	3.397775	1.494834	1.503018
C	3.034697	-0.608188	-1.332927
C	1.528495	4.290441	-0.113339
C	0.507402	3.629763	-0.735136
C	3.543488	4.268372	1.291112
C	-5.746725	-1.950117	0.508733
C	-5.565026	-4.452326	0.483434
C	-5.704513	-3.182130	-1.676825
C	-0.379467	-2.208635	-1.188479
C	4.398647	2.187733	2.128097
C	4.476081	3.590067	2.023562
C	-3.711666	-3.046780	-0.262092
C	-1.096421	-2.816157	-0.239482
C	-2.509047	-2.943760	-0.272608
H	1.672010	-0.467401	0.966667
H	0.080711	-0.211029	0.274203
H	1.552334	-2.564218	-2.021402
H	1.518733	-2.604599	-0.252189
H	-0.416438	1.724294	-1.107903
H	3.371767	0.418470	1.607341
H	3.269250	-1.079873	-2.283698
H	3.545431	-1.127426	-0.525839
H	3.344341	0.432326	-1.363769
H	1.607147	5.368991	-0.180566
H	-0.237358	4.174356	-1.300083
H	3.593018	5.347206	1.202765
H	-6.835848	-2.017624	0.539803
H	-5.482216	-1.013375	0.016413
H	-5.383327	-1.907661	1.536281
H	-5.201726	-4.459946	1.511847
H	-6.652275	-4.545926	0.510361
H	-5.164880	-5.330994	-0.024009
H	-5.443667	-2.269341	-2.214152
H	-5.307737	-4.030038	-2.236581
H	-6.792763	-3.265962	-1.667050
H	-0.869690	-1.783140	-2.058593
H	5.138037	1.652925	2.710322
H	5.272969	4.124829	2.523790
H	-0.590754	-3.243090	0.622925
H	1.121158	-0.209015	-1.896934

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	C7	1.504518
N1	C2	1.501878
N1	C10	1.481601
N1	H48	1.025151
C2	H23	1.088154
C2	C3	1.501812
C2	H24	1.088459
C3	C4	1.425864
C3	C8	1.373668
C4	C9	1.416950
C4	C5	1.423776
C5	C11	1.412940
C5	C13	1.414709
C6	C20	1.464608
C6	C16	1.532738
C6	C15	1.532754
C6	C14	1.534073
C7	H25	1.090773
C7	H26	1.089853
C7	C17	1.487757
C8	C12	1.405346
C8	H27	1.084579
C9	C18	1.368422
C9	H28	1.081720
C10	H31	1.086048
C10	H29	1.086953
C10	H30	1.087128
C11	H32	1.083502
C11	C12	1.365927
C12	H33	1.081857
C13	H34	1.083578
C13	C19	1.366130
C14	H36	1.090793
C14	H35	1.091655
C14	H37	1.090741
C15	H38	1.090724
C15	H39	1.091603
C15	H40	1.090721
C16	H41	1.090846
C16	H43	1.091518
C16	H42	1.090736
C17	H44	1.085570
C17	C21	1.335553
C18	C19	1.408355
C18	H45	1.082452
C19	H46	1.082233
C20	C22	1.207069
C21	H47	1.087068
C21	C22	1.418764

Solvation input


CPCM Dielectric	-0.09909984Eh
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	-870.50720366	Eh
Nuclear Repulsion	1619.19590478	Eh
Electronic Energy	-2489.70310844	Eh
One Electron Energy	-4369.90373276	Eh
Two Electron Energy	1880.20062432	Eh
Potential Energy	-1736.70032511	Eh
Kinetic Energy	866.19312144	Eh
Virial Ratio	2.00498051

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-18.20294	20.70759	2.50466
y	-17.80454	16.68723	-1.11730
z	-4.79495	3.00860	-1.78636
μ [Debye]			8.31938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50720366	Eh
Dispersion correction	-0.02040397	Eh
Final Single Point Energy	-870.52760763	Eh
CPCM Dielectric	-0.09909984	Eh
Nuclear Repulsion	1619.19590478	Eh

Report data

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