terbinafine_CONF12_octanol

Title:	terbinafine_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433505
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_CONF12_octanol
N	-3.125706	-1.109615	-0.689183
C	-3.376174	-0.099103	0.331916
C	-2.127593	0.460761	0.956938
C	-1.245499	1.304541	0.220717
C	-0.053573	1.769479	0.837799
C	3.819939	-0.855505	-0.319285
C	-2.449311	-2.277618	-0.145109
C	-1.818123	0.144034	2.254208
C	-1.495692	1.682413	-1.119588
C	-4.370205	-1.474855	-1.333931
C	0.232646	1.396314	2.172715
C	-0.636291	0.606766	2.868303
C	0.835994	2.588397	0.104107
C	4.535232	-2.147610	0.091199
C	3.951460	0.185944	0.798519
C	4.434960	-0.306653	-1.611018
C	-0.967358	-2.099222	0.031407
C	-0.615390	2.475166	-1.806496
C	0.565704	2.932667	-1.191548
C	2.399061	-1.139216	-0.541496
C	-0.169270	-1.567740	-0.897904
C	1.222806	-1.359009	-0.706080
H	-4.012660	-0.504226	1.135516
H	-3.951031	0.707530	-0.131730
H	-2.894371	-2.595876	0.810125
H	-2.613402	-3.111197	-0.834793
H	-2.488488	-0.492624	2.819934
H	-2.389705	1.333344	-1.617279
H	-4.836665	-0.590098	-1.770095
H	-5.104419	-1.935057	-0.654882
H	-4.180955	-2.179289	-2.144913
H	1.148090	1.749604	2.632417
H	-0.420866	0.324045	3.890798
H	1.739634	2.940815	0.587354
H	4.116080	-2.559312	1.010371
H	5.595353	-1.951072	0.263349
H	4.456956	-2.909322	-0.685649
H	3.464470	1.122947	0.525075
H	3.504768	-0.169348	1.728125
H	5.004943	0.399372	0.990830
H	3.937498	0.611295	-1.927267
H	5.492511	-0.081871	-1.458866
H	4.359290	-1.029185	-2.424702
H	-0.535780	-2.441121	0.965613
H	-0.825861	2.750009	-2.832254
H	1.254008	3.558259	-1.745223
H	-0.587671	-1.219825	-1.837128

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	1.455252
N1	C10	1.448405
N1	C2	1.458256
C2	H23	1.102276
C2	C3	1.504345
C2	H24	1.093657
C3	C4	1.425509
C3	C8	1.370765
C4	C9	1.414850
C4	C5	1.420438
C5	C11	1.415335
C5	C13	1.414306
C6	C20	1.465866
C6	C14	1.532865
C6	C16	1.532339
C6	C15	1.533427
C7	C17	1.503053
C7	H25	1.100835
C7	H26	1.094278
C8	C12	1.409951
C8	H27	1.083867
C9	C18	1.369391
C9	H28	1.081113
C10	H31	1.090750
C10	H29	1.091155
C10	H30	1.100892
C11	H32	1.083595
C11	C12	1.364654
C12	H33	1.082513
C13	H34	1.083647
C13	C19	1.367589
C14	H35	1.090901
C14	H36	1.091842
C14	H37	1.090791
C15	H40	1.091953
C15	H38	1.090828
C15	H39	1.090841
C16	H42	1.091829
C16	H43	1.090807
C16	H41	1.090922
C17	H44	1.084387
C17	C21	1.335304
C18	H45	1.082597
C18	C19	1.407995
C19	H46	1.082443
C20	C22	1.207879
C21	C22	1.420648
C21	H47	1.085470

Solvation input


CPCM Dielectric	-0.02085959Eh
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	-870.03896756	Eh
Nuclear Repulsion	1775.97935790	Eh
Electronic Energy	-2646.01832546	Eh
One Electron Energy	-4705.49167183	Eh
Two Electron Energy	2059.47334637	Eh
Potential Energy	-1735.90742917	Eh
Kinetic Energy	865.86846161	Eh
Virial Ratio	2.00481656
Dispersion correction	-0.025650506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.83431	-9.23011	-0.39580
y	-7.99093	7.79360	-0.19733
z	-2.50762	2.82926	0.32164
μ [Debye]			1.38999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03896756	Eh
Final Single Point Energy	-870.06461807
CPCM Dielectric	-0.02085959	Eh
Nuclear Repulsion	1775.9793579	Eh
Dispersion correction	-0.025650506	Eh

Report data

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