terbinafine_CONF46_octanol

Title:	terbinafine_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433453
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_CONF46_octanol
N	-1.658707	-0.523302	-1.019690
C	-1.924504	-0.413954	0.406059
C	-1.777191	0.983542	0.945995
C	-2.636519	2.041222	0.524003
C	-2.460421	3.339134	1.076625
C	4.887393	-3.511700	-0.135317
C	-0.363661	-0.010726	-1.440990
C	-0.809699	1.245452	1.882042
C	-3.677991	1.849835	-0.416804
C	-1.902385	-1.870620	-1.484783
C	-1.444111	3.558120	2.036488
C	-0.639129	2.530464	2.434347
C	-3.311744	4.391379	0.665787
C	5.461902	-4.402699	-1.241645
C	4.414819	-4.378531	1.037727
C	5.960118	-2.529232	0.346353
C	0.830545	-0.716331	-0.870224
C	-4.490792	2.886191	-0.789549
C	-4.304714	4.173536	-0.248275
C	3.743242	-2.762859	-0.665697
C	1.642400	-1.487012	-1.600130
C	2.781796	-2.162858	-1.082784
H	-1.285567	-1.083689	1.002091
H	-2.950200	-0.760726	0.570649
H	-0.327509	-0.063130	-2.532600
H	-0.312294	1.050350	-1.180508
H	-0.159356	0.442976	2.209941
H	-3.828376	0.873189	-0.854854
H	-1.268664	-2.634556	-1.011533
H	-1.740922	-1.929408	-2.562511
H	-2.941879	-2.143884	-1.292782
H	-1.319078	4.550363	2.453263
H	0.134610	2.695080	3.172946
H	-3.165718	5.376962	1.092137
H	4.718389	-5.110949	-1.609312
H	6.310320	-4.973464	-0.858962
H	5.810771	-3.809668	-2.088259
H	3.653664	-5.092997	0.721797
H	5.254565	-4.941654	1.449844
H	3.993839	-3.768618	1.838175
H	6.317834	-1.898844	-0.468802
H	5.580562	-1.878549	1.135192
H	6.814551	-3.079228	0.745949
H	1.032074	-0.592836	0.188858
H	-5.281735	2.717274	-1.509430
H	-4.951006	4.985529	-0.555489
H	1.446340	-1.612476	-2.661615

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	C7	1.455119
N1	C10	1.446014
N1	C2	1.454430
C2	C3	1.505399
C2	H24	1.095168
C2	H23	1.100927
C3	C8	1.371430
C3	C4	1.426607
C4	C9	1.416478
C4	C5	1.421611
C5	C13	1.414482
C5	C11	1.414983
C6	C16	1.532315
C6	C15	1.533217
C6	C14	1.532286
C6	C20	1.466679
C7	C17	1.499927
C7	H26	1.093788
C7	H25	1.093465
C8	C12	1.409039
C8	H27	1.083712
C9	C18	1.368802
C9	H28	1.080898
C10	H30	1.091340
C10	H31	1.091827
C10	H29	1.099621
C11	H32	1.083458
C11	C12	1.364685
C12	H33	1.082266
C13	H34	1.083730
C13	C19	1.367097
C14	H37	1.090940
C14	H36	1.091802
C14	H35	1.090692
C15	H39	1.091843
C15	H40	1.090841
C15	H38	1.090702
C16	H42	1.090742
C16	H41	1.090792
C16	H43	1.091892
C17	H44	1.085136
C17	C21	1.336346
C18	C19	1.408850
C18	H45	1.082752
C19	H46	1.082315
C20	C22	1.207618
C21	H47	1.086707
C21	C22	1.422195

Solvation input


CPCM Dielectric	-0.01838249Eh
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	-870.04368411	Eh
Nuclear Repulsion	1617.77077623	Eh
Electronic Energy	-2487.81446034	Eh
One Electron Energy	-4388.00331446	Eh
Two Electron Energy	1900.18885412	Eh
Potential Energy	-1735.90436840	Eh
Kinetic Energy	865.86068429	Eh
Virial Ratio	2.00483103
Dispersion correction	-0.020224425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.33750	-20.03482	0.30268
y	-21.51405	21.12343	-0.39062
z	-2.42267	2.67942	0.25675
μ [Debye]			1.41548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04368411	Eh
Final Single Point Energy	-870.06390854
CPCM Dielectric	-0.01838249	Eh
Nuclear Repulsion	1617.77077623	Eh
Dispersion correction	-0.020224425	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License