terbinafine_CONF36_octanol

Title:	terbinafine_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433458
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H25N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
terbinafine_CONF36_octanol
N	-1.769944	-0.807665	-0.483792
C	-3.039805	-0.345657	0.052246
C	-2.927247	0.864390	0.941277
C	-2.424435	2.106642	0.451538
C	-2.352046	3.219840	1.333133
C	5.097339	-2.874558	-1.306550
C	-0.832228	-1.205305	0.549789
C	-3.340046	0.781169	2.246729
C	-2.002228	2.286519	-0.888756
C	-1.984824	-1.862991	-1.449776
C	-2.788647	3.081407	2.671845
C	-3.277480	1.887406	3.117125
C	-1.849582	4.453555	0.856800
C	5.004995	-2.976897	-2.833571
C	5.725786	-4.151538	-0.739268
C	5.948531	-1.659704	-0.919869
C	0.545225	-1.363851	-0.003100
C	-1.525947	3.494614	-1.321753
C	-1.440827	4.590101	-0.440621
C	3.747388	-2.715310	-0.756437
C	1.312629	-2.438633	0.197579
C	2.631051	-2.574603	-0.318223
H	-3.557858	-1.140851	0.613025
H	-3.685917	-0.107758	-0.798993
H	-0.802022	-0.415099	1.306825
H	-1.143178	-2.125994	1.071904
H	-3.722854	-0.160630	2.622260
H	-2.042978	1.454107	-1.576421
H	-2.438508	-2.767109	-1.013839
H	-1.043307	-2.158108	-1.914293
H	-2.643915	-1.511810	-2.245377
H	-2.731161	3.936328	3.334962
H	-3.614141	1.780798	4.140306
H	-1.794249	5.292600	1.540413
H	6.002652	-3.094115	-3.261500
H	4.556663	-2.081462	-3.266071
H	4.405989	-3.835825	-3.139030
H	5.138671	-5.033277	-0.999850
H	6.731085	-4.286034	-1.143526
H	5.804436	-4.107387	0.347877
H	6.029637	-1.558736	0.163237
H	6.957222	-1.766012	-1.324087
H	5.524580	-0.735235	-1.314267
H	0.927638	-0.531016	-0.586012
H	-1.207944	3.609597	-2.350197
H	-1.055388	5.537562	-0.794787
H	0.925480	-3.276087	0.772185

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C2	1.453731
N1	C10	1.446724
N1	C7	1.451109
C2	C3	1.505742
C2	H23	1.102355
C2	H24	1.094835
C3	C8	1.371690
C3	C4	1.426834
C4	C9	1.416687
C4	C5	1.421851
C5	C13	1.414714
C5	C11	1.414897
C6	C14	1.533230
C6	C20	1.466408
C6	C15	1.532133
C6	C16	1.532945
C7	H26	1.103160
C7	C17	1.492716
C7	H25	1.094733
C8	H27	1.083767
C8	C12	1.408994
C9	C18	1.368877
C9	H28	1.080488
C10	H29	1.101499
C10	H31	1.091197
C10	H30	1.090561
C11	H32	1.083475
C11	C12	1.364870
C12	H33	1.082407
C13	H34	1.083690
C13	C19	1.367124
C14	H37	1.090812
C14	H35	1.091871
C14	H36	1.090808
C15	H38	1.090904
C15	H40	1.090880
C15	H39	1.091852
C16	H43	1.090838
C16	H42	1.091857
C16	H41	1.090821
C17	C21	1.335791
C17	H44	1.086112
C18	C19	1.408450
C18	H45	1.082610
C19	H46	1.082441
C20	C22	1.207493
C21	C22	1.422243
C21	H47	1.086916

Solvation input


CPCM Dielectric	-0.01777098Eh
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	-870.04535467	Eh
Nuclear Repulsion	1607.67700952	Eh
Electronic Energy	-2477.72236419	Eh
One Electron Energy	-4367.95488742	Eh
Two Electron Energy	1890.23252323	Eh
Potential Energy	-1735.90213048	Eh
Kinetic Energy	865.85677581	Eh
Virial Ratio	2.00483750
Dispersion correction	-0.019523918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.20979	-20.32951	-0.11972
y	-17.95787	17.68267	-0.27520
z	-9.26159	9.26620	0.00461
μ [Debye]			0.76292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04535467	Eh
Final Single Point Energy	-870.06487859
CPCM Dielectric	-0.01777098	Eh
Nuclear Repulsion	1607.67700952	Eh
Dispersion correction	-0.019523918	Eh

Report data

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