terbinafine_CONF176_octanol

Title:	terbinafine_CONF176_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433492
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_CONF176_octanol
N	-1.521786	-1.127214	0.729605
C	-1.449701	0.113022	-0.014508
C	-2.439622	1.155493	0.454686
C	-2.286128	2.517593	0.055185
C	-3.232438	3.483549	0.496145
C	5.235169	-3.106097	-0.929554
C	-1.093084	-2.290025	-0.034402
C	-3.513560	0.810869	1.233960
C	-1.228746	2.957235	-0.779824
C	-0.861293	-1.031866	2.014314
C	-4.315601	3.079738	1.310695
C	-4.452917	1.768825	1.664573
C	-3.079742	4.835500	0.109163
C	6.010531	-2.372867	0.171504
C	5.417377	-2.377243	-2.265223
C	5.745862	-4.546132	-1.048757
C	0.350667	-2.284025	-0.443159
C	-1.109633	4.272084	-1.141823
C	-2.042382	5.225442	-0.691421
C	3.810787	-3.122390	-0.583171
C	1.260796	-3.124646	0.057516
C	2.637082	-3.113410	-0.300086
H	-1.656540	-0.100099	-1.068769
H	-0.434794	0.535885	0.011055
H	-1.299409	-3.182389	0.562758
H	-1.721826	-2.355477	-0.927465
H	-3.640912	-0.221958	1.530407
H	-0.498735	2.249593	-1.148512
H	-0.980174	-1.966351	2.565635
H	-1.313901	-0.241207	2.614100
H	0.214777	-0.817222	1.945904
H	-5.031863	3.822103	1.642030
H	-5.284618	1.454678	2.282462
H	-3.805131	5.561406	0.457284
H	5.896428	-2.869185	1.136100
H	5.669544	-1.342373	0.279575
H	7.074690	-2.351177	-0.071961
H	4.871604	-2.874917	-3.067902
H	5.065503	-1.346420	-2.206398
H	6.473877	-2.356678	-2.539565
H	5.211947	-5.095294	-1.825503
H	6.806974	-4.546533	-1.305906
H	5.627811	-5.088584	-0.109804
H	0.661995	-1.538168	-1.168811
H	-0.291975	4.581479	-1.780244
H	-1.936311	6.262660	-0.982175
H	0.956449	-3.867888	0.790301

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	C10	1.447695
N1	C2	1.448132
N1	C7	1.455892
C2	H23	1.095294
C2	C3	1.512228
C2	H24	1.099774
C3	C8	1.370904
C3	C4	1.427753
C4	C9	1.417244
C4	C5	1.422329
C5	C13	1.414511
C5	C11	1.414142
C6	C15	1.532462
C6	C20	1.465985
C6	C16	1.532553
C6	C14	1.533343
C7	H25	1.093382
C7	H26	1.094149
C7	C17	1.500512
C8	H27	1.082049
C8	C12	1.409077
C9	C18	1.368963
C9	H28	1.081482
C10	H31	1.099399
C10	H30	1.090752
C10	H29	1.091490
C11	H32	1.083476
C11	C12	1.364763
C12	H33	1.082683
C13	H34	1.083659
C13	C19	1.367152
C14	H36	1.090811
C14	H37	1.091870
C14	H35	1.090778
C15	H39	1.090812
C15	H40	1.091732
C15	H38	1.090798
C16	H42	1.091826
C16	H41	1.090861
C16	H43	1.090790
C17	H44	1.086185
C17	C21	1.336284
C18	C19	1.407755
C18	H45	1.082530
C19	H46	1.082409
C20	C22	1.207394
C21	C22	1.422030
C21	H47	1.087203

Solvation input


CPCM Dielectric	-0.01863134Eh
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	-870.04319308	Eh
Nuclear Repulsion	1584.64349934	Eh
Electronic Energy	-2454.68669242	Eh
One Electron Energy	-4321.61651025	Eh
Two Electron Energy	1866.92981784	Eh
Potential Energy	-1735.89559579	Eh
Kinetic Energy	865.85240271	Eh
Virial Ratio	2.00484007
Dispersion correction	-0.019006505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.15043	-24.53753	0.61290
y	-16.65588	16.61132	-0.04456
z	-2.22083	2.00634	-0.21449
μ [Debye]			1.65439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04319308	Eh
Final Single Point Energy	-870.06219959
CPCM Dielectric	-0.01863134	Eh
Nuclear Repulsion	1584.64349934	Eh
Dispersion correction	-0.019006505	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License