terbinafine_CONF13_octanol

Title:	terbinafine_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433502
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_CONF13_octanol
N	-3.079630	-1.180076	-0.658523
C	-3.410959	-0.095285	0.259809
C	-2.209047	0.499656	0.940789
C	-1.300986	1.345349	0.240068
C	-0.128916	1.801910	0.900572
C	3.861774	-0.850995	-0.445225
C	-2.404280	-2.275397	0.016136
C	-1.949355	0.182098	2.248932
C	-1.501313	1.729848	-1.107192
C	-4.272967	-1.624918	-1.348144
C	0.107685	1.425206	2.243836
C	-0.789930	0.639556	2.906928
C	0.793808	2.613321	0.200308
C	4.506464	-0.841644	-1.835520
C	4.473565	-1.969549	0.405528
C	4.089594	0.502440	0.238306
C	-0.915797	-2.115866	0.113843
C	-0.591647	2.518003	-1.759932
C	0.571994	2.962669	-1.103048
C	2.421281	-1.087519	-0.579194
C	-0.170436	-1.470353	-0.786056
C	1.234067	-1.291339	-0.669286
H	-4.110520	-0.442272	1.037731
H	-3.944751	0.672393	-0.306722
H	-2.815281	-2.451431	1.022633
H	-2.605901	-3.200101	-0.535504
H	-2.640426	-0.456089	2.787191
H	-2.380815	1.391782	-1.638054
H	-4.722665	-0.790228	-1.888783
H	-5.043772	-2.040754	-0.681062
H	-4.018932	-2.391082	-2.081669
H	1.009064	1.771339	2.735780
H	-0.613402	0.354973	3.936330
H	1.684226	2.954100	0.715460
H	4.351872	-1.789693	-2.352857
H	5.582468	-0.677165	-1.749369
H	4.094523	-0.046658	-2.458872
H	5.549789	-1.817031	0.509007
H	4.039361	-1.989579	1.406117
H	4.314701	-2.947894	-0.050313
H	5.158964	0.681010	0.369542
H	3.683669	1.320146	-0.359045
H	3.619998	0.535086	1.222510
H	-0.436556	-2.584448	0.967765
H	-0.765276	2.800054	-2.790638
H	1.285820	3.581506	-1.631444
H	-0.648673	-0.999615	-1.638831

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	1.452925
N1	C10	1.448280
N1	C2	1.459412
C2	H23	1.102247
C2	C3	1.504088
C2	H24	1.093262
C3	C4	1.425055
C3	C8	1.370956
C4	C9	1.415302
C4	C5	1.420726
C5	C11	1.415007
C5	C13	1.414276
C6	C20	1.465917
C6	C15	1.532720
C6	C14	1.532525
C6	C16	1.533265
C7	H26	1.095461
C7	C17	1.500193
C7	H25	1.101338
C8	C12	1.409430
C8	H27	1.083783
C9	C18	1.369215
C9	H28	1.081493
C10	H31	1.090688
C10	H29	1.091433
C10	H30	1.100935
C11	H32	1.083652
C11	C12	1.364789
C12	H33	1.082505
C13	C19	1.367473
C13	H34	1.083677
C14	H37	1.090993
C14	H35	1.091024
C14	H36	1.091907
C15	H40	1.090957
C15	H38	1.091892
C15	H39	1.090923
C16	H41	1.092091
C16	H42	1.090984
C16	H43	1.090983
C17	H44	1.085552
C17	C21	1.334941
C18	H45	1.082615
C18	C19	1.408291
C19	H46	1.082455
C20	C22	1.207947
C21	C22	1.420672
C21	H47	1.085141

Solvation input


CPCM Dielectric	-0.02100024Eh
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	-870.03941214	Eh
Nuclear Repulsion	1771.28185211	Eh
Electronic Energy	-2641.32126425	Eh
One Electron Energy	-4696.10949402	Eh
Two Electron Energy	2054.78822977	Eh
Potential Energy	-1735.90529931	Eh
Kinetic Energy	865.86588718	Eh
Virial Ratio	2.00482006
Dispersion correction	-0.025335029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.37193	-9.78518	-0.41324
y	-8.52467	8.27173	-0.25294
z	-3.26616	3.58479	0.31862
μ [Debye]			1.47396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03941214	Eh
Final Single Point Energy	-870.06474717
CPCM Dielectric	-0.02100024	Eh
Nuclear Repulsion	1771.28185211	Eh
Dispersion correction	-0.025335029	Eh

Report data

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