terbinafine_CONF28_octanol

Title:	terbinafine_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465888
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_CONF28_octanol
N	2.343634	-1.284677	-0.348595
C	2.060306	-0.897452	1.077958
C	2.344713	0.548414	1.347326
C	1.438508	1.567465	0.927276
C	1.769651	2.923831	1.194894
C	-4.590493	-1.663073	-1.198744
C	1.736233	-2.614909	-0.707548
C	3.489764	0.890244	2.021289
C	0.216707	1.297912	0.263063
C	3.793700	-1.266167	-0.654519
C	2.965015	3.228436	1.886161
C	3.804106	2.233598	2.298897
C	0.891907	3.950396	0.776653
C	-5.064940	-2.247089	0.136105
C	-5.301454	-2.365959	-2.360522
C	-4.882628	-0.158004	-1.243332
C	0.251097	-2.595992	-0.556022
C	-0.615143	2.313325	-0.124998
C	-0.274096	3.655572	0.126940
C	-3.145775	-1.866418	-1.325248
C	-0.546418	-2.158726	-1.535386
C	-1.953097	-2.030780	-1.413296
H	2.678911	-1.544561	1.698776
H	1.019217	-1.143171	1.279933
H	2.029783	-2.811091	-1.738046
H	2.205813	-3.358388	-0.064579
H	4.167624	0.111205	2.349161
H	-0.088201	0.279041	0.060790
H	3.933260	-1.505243	-1.705210
H	4.295463	-2.005316	-0.034971
H	4.196041	-0.277948	-0.454470
H	3.201323	4.266077	2.089128
H	4.712978	2.468752	2.836458
H	1.159363	4.979577	0.983869
H	-4.574771	-1.760150	0.980171
H	-4.861518	-3.316924	0.197716
H	-6.141506	-2.103146	0.243166
H	-6.380527	-2.226638	-2.273431
H	-4.986978	-1.961514	-3.323388
H	-5.100173	-3.437902	-2.360626
H	-5.955827	0.013275	-1.142041
H	-4.379928	0.370313	-0.431917
H	-4.559092	0.282839	-2.187098
H	-0.169935	-2.918984	0.388432
H	-1.546208	2.081233	-0.626351
H	-0.939253	4.448580	-0.188214
H	-0.112971	-1.852748	-2.484699
H	1.899479	-0.592041	-0.958121

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	C2	1.505082
N1	C10	1.482101
N1	H48	1.023983
N1	C7	1.505756
C2	H24	1.088595
C2	H23	1.089421
C2	C3	1.497990
C3	C4	1.426925
C3	C8	1.371939
C4	C5	1.421620
C4	C9	1.416558
C5	C11	1.414047
C5	C13	1.413929
C6	C16	1.533807
C6	C20	1.464433
C6	C14	1.532317
C6	C15	1.532724
C7	C17	1.492966
C7	H25	1.089305
C7	H26	1.089346
C8	C12	1.407294
C8	H27	1.083465
C9	H28	1.082581
C9	C18	1.368806
C10	H31	1.085576
C10	H29	1.086548
C10	H30	1.087174
C11	C12	1.365330
C11	H32	1.083391
C12	H33	1.081812
C13	H34	1.083367
C13	C19	1.366972
C14	H35	1.090790
C14	H36	1.090744
C14	H37	1.091410
C15	H39	1.090680
C15	H38	1.091510
C15	H40	1.090677
C16	H42	1.090972
C16	H41	1.091491
C16	H43	1.090739
C17	H44	1.083321
C17	C21	1.336557
C18	C19	1.407627
C18	H45	1.082637
C19	H46	1.081951
C20	C22	1.207165
C21	C22	1.417752
C21	H47	1.087517

Solvation input


CPCM Dielectric	-0.09605067Eh
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	-870.50679659	Eh
Nuclear Repulsion	1681.94182399	Eh
Electronic Energy	-2552.44862058	Eh
One Electron Energy	-4495.12558623	Eh
Two Electron Energy	1942.67696565	Eh
Potential Energy	-1736.71107577	Eh
Kinetic Energy	866.20427918	Eh
Virial Ratio	2.00496709

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.32150	17.10592	3.78442
y	-12.79889	10.79120	-2.00769
z	-6.39718	5.89293	-0.50425
μ [Debye]			10.96424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50679659	Eh
Dispersion correction	-0.0220357	Eh
Final Single Point Energy	-870.52883228	Eh
CPCM Dielectric	-0.09605067	Eh
Nuclear Repulsion	1681.94182399	Eh

Report data

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