terbinafine_CONF171_octanol

Title:	terbinafine_CONF171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433496
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H25N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
terbinafine_CONF171_octanol
N	-1.264978	-0.649009	-0.972581
C	-2.395289	0.196721	-0.645608
C	-2.007648	1.623997	-0.333578
C	-2.901160	2.474651	0.384399
C	-2.515234	3.816091	0.657880
C	5.237097	-3.811787	-0.394768
C	-0.500003	-0.988979	0.216501
C	-0.809079	2.134005	-0.764063
C	-4.174225	2.045941	0.836968
C	-1.680361	-1.837658	-1.686956
C	-1.263197	4.290129	0.203447
C	-0.432629	3.464543	-0.497356
C	-3.391236	4.659887	1.379886
C	6.016695	-3.952870	0.917439
C	5.910675	-2.764032	-1.287442
C	5.193841	-5.161668	-1.120433
C	0.867656	-1.481529	-0.118337
C	-5.002827	2.887392	1.528516
C	-4.608135	4.209084	1.809108
C	3.866920	-3.380055	-0.102031
C	1.408292	-2.590894	0.393089
C	2.738293	-3.014170	0.122212
H	-2.975587	-0.228728	0.187200
H	-3.074792	0.205429	-1.503732
H	-0.388012	-0.083313	0.821240
H	-1.026519	-1.721664	0.850748
H	-0.129399	1.497093	-1.314312
H	-4.511777	1.038949	0.633691
H	-2.186156	-1.562275	-2.613582
H	-2.362153	-2.480490	-1.108536
H	-0.811104	-2.439302	-1.956351
H	-0.977459	5.313234	0.416610
H	0.524946	3.824684	-0.851197
H	-3.079955	5.676967	1.586624
H	6.066103	-3.005186	1.455167
H	7.038840	-4.275587	0.710353
H	5.558379	-4.691793	1.575935
H	6.931572	-3.072640	-1.520509
H	5.373861	-2.639288	-2.228644
H	5.957768	-1.792409	-0.794153
H	4.643486	-5.090115	-2.059412
H	6.207597	-5.496083	-1.349289
H	4.717578	-5.927609	-0.507093
H	1.452167	-0.861474	-0.791498
H	-5.969738	2.534166	1.862924
H	-5.270015	4.863981	2.360795
H	0.823246	-3.214719	1.063557

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C7	1.454195
N1	C2	1.449060
N1	C10	1.447674
C2	C3	1.511537
C2	H23	1.100601
C2	H24	1.094613
C3	C4	1.427399
C3	C8	1.371858
C4	C9	1.417500
C4	C5	1.422390
C5	C13	1.414448
C5	C11	1.413796
C6	C20	1.466108
C6	C14	1.532829
C6	C16	1.533180
C6	C15	1.532438
C7	C17	1.491715
C7	H25	1.094752
C7	H26	1.102867
C8	C12	1.408254
C8	H27	1.081848
C9	C18	1.368525
C9	H28	1.081340
C10	H29	1.091009
C10	H31	1.090943
C10	H30	1.101201
C11	H32	1.083434
C11	C12	1.364756
C12	H33	1.082522
C13	H34	1.083554
C13	C19	1.366857
C14	H37	1.090723
C14	H36	1.091701
C14	H35	1.090733
C15	H39	1.090684
C15	H40	1.090689
C15	H38	1.091691
C16	H42	1.091746
C16	H41	1.090730
C16	H43	1.090724
C17	H44	1.085941
C17	C21	1.335865
C18	C19	1.407616
C18	H45	1.082365
C19	H46	1.082282
C20	C22	1.207458
C21	C22	1.421773
C21	H47	1.086722

Solvation input


CPCM Dielectric	-0.01823748Eh
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	-870.04454732	Eh
Nuclear Repulsion	1577.81715327	Eh
Electronic Energy	-2447.86170059	Eh
One Electron Energy	-4308.01390449	Eh
Two Electron Energy	1860.15220390	Eh
Potential Energy	-1735.90560513	Eh
Kinetic Energy	865.86105781	Eh
Virial Ratio	2.00483159
Dispersion correction	-0.018772811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.15772	-21.35033	-0.19262
y	-22.24734	21.95420	-0.29314
z	-4.70607	4.77960	0.07353
μ [Debye]			0.91095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04454732	Eh
Final Single Point Energy	-870.06332013
CPCM Dielectric	-0.01823748	Eh
Nuclear Repulsion	1577.81715327	Eh
Dispersion correction	-0.018772811	Eh

Report data

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