terbinafine_CONF185_octanol

Title:	terbinafine_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465883
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_CONF185_octanol
N	1.959875	-1.476556	0.407810
C	1.897811	-0.461386	1.514465
C	2.633725	0.799384	1.156752
C	1.971280	2.025350	0.856489
C	2.764113	3.156657	0.511571
C	-5.040844	-2.550663	-1.095961
C	1.212109	-1.083412	-0.838782
C	4.006326	0.744264	1.129819
C	0.564350	2.188156	0.891706
C	1.572406	-2.822616	0.894714
C	4.172006	3.044302	0.477277
C	4.783626	1.862323	0.783865
C	2.133024	4.385865	0.208509
C	-5.511915	-2.172060	0.312260
C	-5.373574	-4.019696	-1.378672
C	-5.724799	-1.651810	-2.132956
C	-0.265176	-1.169056	-0.681592
C	-0.016140	3.391512	0.597182
C	0.772828	4.504470	0.248607
C	-3.590688	-2.363181	-1.183180
C	-0.985954	-2.079519	-1.342606
C	-2.395616	-2.206153	-1.246333
H	2.368888	-0.934221	2.375611
H	0.849982	-0.315839	1.762467
H	1.536177	-0.074244	-1.094915
H	1.561786	-1.756092	-1.621051
H	4.509841	-0.182052	1.386301
H	-0.076005	1.360921	1.163576
H	0.569647	-2.788026	1.310857
H	2.279241	-3.128443	1.661101
H	1.605062	-3.524696	0.065533
H	4.760110	3.914278	0.211169
H	5.862180	1.779956	0.768966
H	2.750957	5.236014	-0.054056
H	-5.037793	-2.795292	1.071604
H	-6.591819	-2.309171	0.392205
H	-5.287435	-1.129433	0.540768
H	-5.049832	-4.317323	-2.376842
H	-4.896325	-4.682914	-0.655997
H	-6.452195	-4.174270	-1.314876
H	-5.502103	-0.598803	-1.956522
H	-5.408414	-1.899895	-3.146834
H	-6.807345	-1.780784	-2.077318
H	-0.757284	-0.454337	-0.032198
H	-1.093211	3.489780	0.634919
H	0.299072	5.449388	0.016981
H	-0.483618	-2.786963	-1.997138
H	2.941424	-1.541442	0.125677

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	C10	1.482931
N1	H48	1.023351
N1	C7	1.505891
N1	C2	1.503033
C2	H24	1.086570
C2	H23	1.089522
C2	C3	1.503020
C3	C8	1.373971
C3	C4	1.425477
C4	C5	1.423871
C4	C9	1.416756
C5	C11	1.412785
C5	C13	1.414593
C6	C20	1.464824
C6	C14	1.532428
C6	C15	1.532545
C6	C16	1.533326
C7	H25	1.090433
C7	H26	1.089365
C7	C17	1.488091
C8	C12	1.404968
C8	H27	1.085068
C9	H28	1.080873
C9	C18	1.368130
C10	H29	1.086231
C10	H30	1.086506
C10	H31	1.086979
C11	H32	1.083300
C11	C12	1.365705
C12	H33	1.081797
C13	H34	1.083298
C13	C19	1.365946
C14	H36	1.091505
C14	H35	1.090786
C14	H37	1.090724
C15	H40	1.091506
C15	H38	1.090749
C15	H39	1.090818
C16	H42	1.090685
C16	H41	1.090663
C16	H43	1.091621
C17	H44	1.083839
C17	C21	1.336190
C18	H45	1.082203
C18	C19	1.408066
C19	H46	1.082112
C20	C22	1.206998
C21	C22	1.418609
C21	H47	1.086844

Solvation input


CPCM Dielectric	-0.09922269Eh
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	-870.50511542	Eh
Nuclear Repulsion	1644.03898736	Eh
Electronic Energy	-2514.54410278	Eh
One Electron Energy	-4419.58291919	Eh
Two Electron Energy	1905.03881641	Eh
Potential Energy	-1736.70761250	Eh
Kinetic Energy	866.20249708	Eh
Virial Ratio	2.00496722

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.26211	23.34461	3.08250
y	-18.84634	16.35957	-2.48677
z	-2.58239	3.31927	0.73688
μ [Debye]			10.23963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50511542	Eh
Dispersion correction	-0.02109642	Eh
Final Single Point Energy	-870.52621185	Eh
CPCM Dielectric	-0.09922269	Eh
Nuclear Repulsion	1644.03898736	Eh

Report data

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