terbinafine_CONF62_octanol

Title:	terbinafine_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466935
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_CONF62_octanol
N	2.140136	-1.066829	-0.677579
C	3.304168	-0.303876	-0.103930
C	2.883992	0.708825	0.916672
C	2.155930	1.877886	0.545417
C	1.716221	2.759151	1.570520
C	-4.810318	-2.166105	-1.340003
C	1.381137	-1.848796	0.358162
C	3.190460	0.488377	2.235665
C	1.840960	2.207174	-0.796004
C	2.581980	-1.920003	-1.806594
C	2.052239	2.488077	2.917295
C	2.787074	1.384735	3.242673
C	0.952291	3.898938	1.230036
C	-5.622018	-2.966446	-0.314937
C	-4.732002	-2.937202	-2.662052
C	-5.467389	-0.800250	-1.570478
C	0.041370	-2.247055	-0.163500
C	1.097378	3.317325	-1.094313
C	0.637363	4.168643	-0.072545
C	-3.457182	-1.959309	-0.819393
C	-1.040263	-1.506027	0.096457
C	-2.340625	-1.777877	-0.398746
H	3.816433	0.150377	-0.952376
H	3.973960	-1.044089	0.331838
H	2.002515	-2.703156	0.626342
H	1.275589	-1.206814	1.230258
H	3.747483	-0.398801	2.512170
H	2.204093	1.601117	-1.617417
H	3.289961	-2.657057	-1.436215
H	3.055844	-1.294047	-2.557783
H	1.722772	-2.418130	-2.245947
H	1.717885	3.172361	3.687616
H	3.050320	1.184209	4.272638
H	0.617578	4.556953	2.022867
H	-6.636416	-3.122359	-0.686687
H	-5.690582	-2.440060	0.637895
H	-5.177318	-3.945184	-0.130494
H	-4.273373	-3.917334	-2.525068
H	-5.735625	-3.088754	-3.063670
H	-4.151209	-2.392061	-3.407200
H	-5.529979	-0.226070	-0.645213
H	-4.911832	-0.208597	-2.299275
H	-6.481537	-0.935433	-1.950890
H	-0.035187	-3.137644	-0.775678
H	0.868444	3.546908	-2.126858
H	0.045982	5.039414	-0.323089
H	-0.941255	-0.625417	0.726452
H	1.479974	-0.385596	-1.062552

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	1.505371
N1	C7	1.503433
N1	C10	1.482500
N1	H48	1.023766
C2	C3	1.497912
C2	H23	1.090239
C2	H24	1.089234
C3	C4	1.426397
C3	C8	1.371956
C4	C5	1.421551
C4	C9	1.416703
C5	C11	1.414281
C5	C13	1.413730
C6	C15	1.532494
C6	C20	1.464506
C6	C14	1.533024
C6	C16	1.533108
C7	H25	1.089937
C7	H26	1.088041
C7	C17	1.491884
C8	C12	1.407211
C8	H27	1.083427
C9	C18	1.369065
C9	H28	1.083462
C10	H30	1.086579
C10	H29	1.087045
C10	H31	1.086002
C11	C12	1.364997
C11	H32	1.083250
C12	H33	1.081821
C13	H34	1.083327
C13	C19	1.366981
C14	H37	1.090736
C14	H36	1.090721
C14	H35	1.091563
C15	H38	1.090763
C15	H39	1.091570
C15	H40	1.090754
C16	H42	1.090799
C16	H41	1.090741
C16	H43	1.091551
C17	H44	1.083407
C17	C21	1.336649
C18	H45	1.082251
C18	C19	1.407255
C19	H46	1.082010
C20	C22	1.206881
C21	C22	1.417769
C21	H47	1.087277

Solvation input


CPCM Dielectric	-0.09516783Eh
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	-870.50648305	Eh
Nuclear Repulsion	1659.49025844	Eh
Electronic Energy	-2529.99674148	Eh
One Electron Energy	-4450.31694589	Eh
Two Electron Energy	1920.32020441	Eh
Potential Energy	-1736.71555998	Eh
Kinetic Energy	866.20907694	Eh
Virial Ratio	2.00496116

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.89944	19.27304	3.37360
y	-16.06120	14.34707	-1.71412
z	-11.22895	10.10380	-1.12515
μ [Debye]			10.03459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50648305	Eh
Dispersion correction	-0.02099242	Eh
Final Single Point Energy	-870.52747547	Eh
CPCM Dielectric	-0.09516783	Eh
Nuclear Repulsion	1659.49025844	Eh

Report data

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