terbinafine_CONF69_octanol

Title:	terbinafine_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465906
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_CONF69_octanol
N	2.071805	-1.170732	-0.491765
C	3.258007	-0.367401	-0.029866
C	2.879108	0.776930	0.859777
C	2.205242	1.925953	0.350511
C	1.813644	2.944195	1.262345
C	-4.874092	-2.350067	-1.185671
C	1.259572	-1.726419	0.643816
C	3.174940	0.699176	2.197182
C	1.903015	2.107027	-1.021291
C	2.504551	-2.228200	-1.437220
C	2.132148	2.815688	2.634305
C	2.811178	1.723004	3.091284
C	1.115654	4.076970	0.784173
C	-5.153029	-1.492113	-2.425913
C	-5.890822	-2.023155	-0.085497
C	-4.957212	-3.835795	-1.550468
C	-0.064059	-2.219950	0.163022
C	1.226993	3.216163	-1.454402
C	0.819836	4.209089	-0.543827
C	-3.529377	-2.044368	-0.692927
C	-1.135820	-1.420926	0.182370
C	-2.422109	-1.787988	-0.287155
H	3.771344	-0.039368	-0.934026
H	3.914806	-1.062672	0.491448
H	1.858729	-2.511792	1.104637
H	1.124671	-0.923520	1.365321
H	3.691135	-0.173947	2.578200
H	2.223634	1.382028	-1.759287
H	1.634400	-2.753346	-1.820040
H	3.158584	-2.922486	-0.915767
H	3.036392	-1.766563	-2.264784
H	1.831772	3.601285	3.317150
H	3.062065	1.630292	4.139601
H	0.819037	4.842456	1.491084
H	-5.095913	-0.427450	-2.195335
H	-6.156077	-1.701614	-2.802474
H	-4.442608	-1.704096	-3.225957
H	-5.709174	-2.614658	0.812810
H	-5.854458	-0.968497	0.190599
H	-6.900894	-2.244633	-0.435261
H	-4.237273	-4.096180	-2.327445
H	-4.764441	-4.469960	-0.684123
H	-5.955255	-4.071768	-1.924313
H	-0.136069	-3.233404	-0.214207
H	1.008978	3.333635	-2.507915
H	0.282780	5.078619	-0.899877
H	-1.040832	-0.413030	0.580689
H	1.451568	-0.543213	-1.011345

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	1.505246
N1	C7	1.502683
N1	C10	1.483035
N1	H48	1.023932
C2	H23	1.090241
C2	H24	1.089291
C2	C3	1.498173
C3	C4	1.426079
C3	C8	1.371938
C4	C5	1.421832
C4	C9	1.416323
C5	C11	1.414296
C5	C13	1.413866
C6	C16	1.532114
C6	C20	1.464414
C6	C15	1.533295
C6	C14	1.533653
C7	H26	1.087849
C7	H25	1.090026
C7	C17	1.492225
C8	C12	1.407112
C8	H27	1.083502
C9	C18	1.369224
C9	H28	1.083078
C10	H31	1.086658
C10	H30	1.087063
C10	H29	1.086044
C11	C12	1.365236
C11	H32	1.083359
C12	H33	1.081900
C13	C19	1.366948
C13	H34	1.083362
C14	H37	1.090736
C14	H35	1.090842
C14	H36	1.091693
C15	H40	1.091619
C15	H38	1.090792
C15	H39	1.090805
C16	H42	1.090816
C16	H43	1.091574
C16	H41	1.090782
C17	H44	1.083779
C17	C21	1.336969
C18	C19	1.407418
C18	H45	1.082229
C19	H46	1.082258
C20	C22	1.206824
C21	H47	1.087904
C21	C22	1.417649

Solvation input


CPCM Dielectric	-0.09585790Eh
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	-870.50656992	Eh
Nuclear Repulsion	1654.89054004	Eh
Electronic Energy	-2525.39710996	Eh
One Electron Energy	-4441.11513723	Eh
Two Electron Energy	1915.71802727	Eh
Potential Energy	-1736.71002700	Eh
Kinetic Energy	866.20345708	Eh
Virial Ratio	2.00496779

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.36586	19.65061	3.28475
y	-17.67674	15.78217	-1.89457
z	-9.29880	8.48372	-0.81508
μ [Debye]			9.85855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50656992	Eh
Dispersion correction	-0.02094596	Eh
Final Single Point Energy	-870.52751588	Eh
CPCM Dielectric	-0.0958579	Eh
Nuclear Repulsion	1654.89054004	Eh

Report data

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