terbinafine_CONF122_octanol

Title:	terbinafine_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466882
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_CONF122_octanol
N	2.745472	-1.727601	0.152131
C	2.285275	-0.883637	1.306316
C	2.454894	0.586501	1.044164
C	1.348999	1.480967	0.945947
C	1.609331	2.849139	0.648501
C	-4.415853	-1.741391	-1.035862
C	1.996689	-1.487826	-1.129969
C	3.733487	1.069885	0.905335
C	0.000502	1.092709	1.145234
C	2.776151	-3.161539	0.535784
C	2.940443	3.292274	0.483538
C	3.984585	2.422422	0.619001
C	0.530523	3.756617	0.528351
C	-5.050697	-0.642738	-0.174801
C	-4.627633	-3.107826	-0.374842
C	-5.044589	-1.736065	-2.434062
C	0.556941	-1.849334	-1.040430
C	-1.020984	1.994800	1.026025
C	-0.758435	3.341118	0.706922
C	-2.979468	-1.477912	-1.151357
C	-0.408901	-0.961014	-1.289768
C	-1.794479	-1.261121	-1.228769
H	2.896177	-1.191623	2.154622
H	1.262272	-1.179781	1.519639
H	2.132836	-0.439395	-1.391498
H	2.511197	-2.090476	-1.880349
H	4.578273	0.398680	1.019922
H	-0.244440	0.071838	1.401223
H	3.098387	-3.750657	-0.318737
H	1.788677	-3.478810	0.857573
H	3.480148	-3.287932	1.353752
H	3.120704	4.336821	0.259134
H	5.004966	2.765691	0.511960
H	0.747119	4.791937	0.293617
H	-4.913573	0.343250	-0.620787
H	-4.619752	-0.624102	0.827269
H	-6.123114	-0.821457	-0.076116
H	-4.181705	-3.909524	-0.965104
H	-4.191004	-3.139185	0.624222
H	-5.695427	-3.314042	-0.280757
H	-4.912864	-0.772447	-2.927862
H	-4.607208	-2.505636	-3.071364
H	-6.115770	-1.931761	-2.358810
H	0.300088	-2.877401	-0.810465
H	-2.041806	1.669487	1.180815
H	-1.577174	4.042616	0.613223
H	-0.146097	0.061651	-1.544242
H	3.713628	-1.464686	-0.049895

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	1.502065
N1	C10	1.484692
N1	H48	1.023360
N1	C7	1.503978
C2	C3	1.502930
C2	H24	1.086160
C2	H23	1.089807
C3	C8	1.373948
C3	C4	1.425735
C4	C5	1.424128
C4	C9	1.417358
C5	C13	1.414842
C5	C11	1.412601
C6	C15	1.532626
C6	C20	1.464910
C6	C16	1.533069
C6	C14	1.533457
C7	H26	1.091318
C7	C17	1.487138
C7	H25	1.089101
C8	C12	1.405131
C8	H27	1.085039
C9	C18	1.367996
C9	H28	1.080604
C10	H31	1.086581
C10	H30	1.085962
C10	H29	1.086785
C11	C12	1.365732
C11	H32	1.083480
C12	H33	1.081882
C13	H34	1.083467
C13	C19	1.365994
C14	H37	1.091676
C14	H35	1.090816
C14	H36	1.090965
C15	H39	1.090760
C15	H40	1.091586
C15	H38	1.090862
C16	H43	1.091507
C16	H42	1.090732
C16	H41	1.090756
C17	C21	1.335714
C17	H44	1.084333
C18	C19	1.408308
C18	H45	1.082528
C19	H46	1.082226
C20	C22	1.207141
C21	C22	1.419018
C21	H47	1.086125

Solvation input


CPCM Dielectric	-0.09894288Eh
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	-870.50427003	Eh
Nuclear Repulsion	1710.10199704	Eh
Electronic Energy	-2580.60626707	Eh
One Electron Energy	-4551.90830121	Eh
Two Electron Energy	1971.30203414	Eh
Potential Energy	-1736.70699058	Eh
Kinetic Energy	866.20272055	Eh
Virial Ratio	2.00496598

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.89136	18.26344	4.37208
y	-17.20113	14.26868	-2.93245
z	-3.35445	3.68537	0.33092
μ [Debye]			13.40755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50427003	Eh
Dispersion correction	-0.0231856	Eh
Final Single Point Energy	-870.52745564	Eh
CPCM Dielectric	-0.09894288	Eh
Nuclear Repulsion	1710.10199704	Eh

Report data

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