terbinafine_CONF166_octanol

Title:	terbinafine_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466904
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_CONF166_octanol
N	1.763121	-1.269502	1.089610
C	1.700832	-0.479674	-0.186432
C	2.565084	0.746850	-0.138396
C	2.030461	2.049158	0.089272
C	2.927790	3.153654	0.117896
C	-5.032209	-2.398794	-1.030588
C	1.069979	-2.600057	0.951579
C	3.915259	0.589493	-0.334218
C	0.651105	2.309046	0.283954
C	1.294701	-0.507438	2.272134
C	4.311105	2.939861	-0.076394
C	4.797618	1.683002	-0.297945
C	2.424232	4.457058	0.339036
C	-5.311983	-2.491246	-2.534379
C	-5.491040	-1.036623	-0.496698
C	-5.769976	-3.521933	-0.292626
C	-0.402853	-2.467299	0.780264
C	0.194576	3.582043	0.492715
C	1.087449	4.670333	0.523183
C	-3.593000	-2.535536	-0.797089
C	-1.006828	-2.719343	-0.384862
C	-2.407707	-2.626841	-0.588087
H	0.653249	-0.263871	-0.377397
H	2.046089	-1.151143	-0.972019
H	1.530982	-3.103169	0.102718
H	1.314412	-3.158283	1.856105
H	4.314181	-0.399944	-0.528859
H	-0.067806	1.500901	0.266023
H	1.961719	0.330992	2.446173
H	1.311132	-1.163472	3.138586
H	0.285554	-0.145561	2.098625
H	4.980126	3.791648	-0.052396
H	5.855939	1.522287	-0.454847
H	3.120683	5.286781	0.358826
H	-4.793189	-1.705775	-3.085625
H	-6.381975	-2.381584	-2.720471
H	-4.997718	-3.453802	-2.940020
H	-6.563825	-0.916259	-0.658035
H	-5.298940	-0.942982	0.572985
H	-4.980544	-0.217629	-1.005311
H	-5.584782	-3.482451	0.781575
H	-6.845473	-3.424962	-0.452186
H	-5.464438	-4.504714	-0.653821
H	-0.989551	-2.186204	1.647645
H	-0.864562	3.754577	0.634051
H	0.710967	5.671135	0.689818
H	-0.411879	-3.019937	-1.243575
H	2.749033	-1.490421	1.253140

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	H48	1.023509
N1	C10	1.482741
N1	C2	1.501996
N1	C7	1.506610
C2	H23	1.086494
C2	H24	1.089596
C2	C3	1.501200
C3	C8	1.373346
C3	C4	1.426065
C4	C5	1.423352
C4	C9	1.417062
C5	C13	1.414686
C5	C11	1.413158
C6	C14	1.532386
C6	C20	1.464426
C6	C16	1.533078
C6	C15	1.533321
C7	H25	1.089133
C7	H26	1.090656
C7	C17	1.488693
C8	C12	1.405573
C8	H27	1.084440
C9	C18	1.368401
C9	H28	1.081782
C10	H30	1.086918
C10	H29	1.085434
C10	H31	1.086019
C11	C12	1.365824
C11	H32	1.083377
C12	H33	1.081892
C13	H34	1.083456
C13	C19	1.366157
C14	H36	1.091576
C14	H37	1.090789
C14	H35	1.090864
C15	H40	1.090892
C15	H38	1.091506
C15	H39	1.090822
C16	H41	1.090763
C16	H42	1.091584
C16	H43	1.090722
C17	C21	1.336350
C17	H44	1.084241
C18	H45	1.082366
C18	C19	1.408022
C19	H46	1.082179
C20	C22	1.207037
C21	C22	1.418562
C21	H47	1.087064

Solvation input


CPCM Dielectric	-0.09870921Eh
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	-870.50583063	Eh
Nuclear Repulsion	1640.82920953	Eh
Electronic Energy	-2511.33504016	Eh
One Electron Energy	-4413.18335951	Eh
Two Electron Energy	1901.84831935	Eh
Potential Energy	-1736.71048328	Eh
Kinetic Energy	866.20465265	Eh
Virial Ratio	2.00496554

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-21.14561	23.85281	2.70719
y	-14.35295	12.35863	-1.99433
z	0.64239	1.16803	1.81043
μ [Debye]			9.70684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50583063	Eh
Dispersion correction	-0.02096778	Eh
Final Single Point Energy	-870.52679841	Eh
CPCM Dielectric	-0.09870921	Eh
Nuclear Repulsion	1640.82920953	Eh

Report data

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