terbinafine_CONF38_octanol

Title:	terbinafine_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433456
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_CONF38_octanol
N	-1.960294	-1.126176	0.617987
C	-1.792321	-0.281944	-0.554762
C	-2.351076	1.106057	-0.392733
C	-1.829996	2.011689	0.578771
C	-2.375197	3.321880	0.667269
C	4.935131	-2.457407	-1.188731
C	-1.298848	-2.407707	0.432779
C	-3.359393	1.527618	-1.221342
C	-0.773723	1.665553	1.456729
C	-3.355210	-1.315478	0.952633
C	-3.414318	3.708383	-0.211695
C	-3.892837	2.829340	-1.139705
C	-1.862861	4.225124	1.627911
C	5.503959	-3.766667	-1.746544
C	5.593581	-2.136472	0.157215
C	5.197218	-1.316338	-2.179308
C	0.181741	-2.268012	0.298559
C	-0.295855	2.563237	2.373101
C	-0.848331	3.855499	2.466493
C	3.488052	-2.598260	-0.998361
C	0.884179	-2.807926	-0.701525
C	2.294445	-2.691531	-0.840818
H	-2.254023	-0.740423	-1.445189
H	-0.722631	-0.209865	-0.773899
H	-1.509359	-3.016164	1.318839
H	-1.700556	-2.964678	-0.430663
H	-3.756983	0.843776	-1.962100
H	-0.346870	0.673874	1.411626
H	-3.830436	-0.361485	1.181757
H	-3.439766	-1.941074	1.842412
H	-3.937484	-1.793620	0.149538
H	-3.820276	4.710385	-0.138457
H	-4.685963	3.123685	-1.814896
H	-2.288789	5.219816	1.687403
H	5.049443	-4.021663	-2.704850
H	5.336362	-4.598587	-1.061179
H	6.580586	-3.669900	-1.900165
H	5.424382	-2.932642	0.883470
H	6.671871	-2.023376	0.028597
H	5.206152	-1.207690	0.578187
H	6.271210	-1.195133	-2.334331
H	4.738491	-1.518350	-3.148207
H	4.801766	-0.369451	-1.809495
H	0.692230	-1.707241	1.076195
H	0.511712	2.277607	3.035188
H	-0.464236	4.553745	3.199086
H	0.364691	-3.357626	-1.482112

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	1.454006
N1	C10	1.446933
N1	C2	1.454745
C2	H24	1.094282
C2	C3	1.504994
C2	H23	1.102829
C3	C4	1.426714
C3	C8	1.371499
C4	C9	1.416451
C4	C5	1.421857
C5	C13	1.414627
C5	C11	1.414827
C6	C15	1.532360
C6	C14	1.532606
C6	C20	1.466328
C6	C16	1.533614
C7	H25	1.095279
C7	H26	1.103231
C7	C17	1.493209
C8	C12	1.409151
C8	H27	1.083716
C9	C18	1.368916
C9	H28	1.080585
C10	H29	1.090156
C10	H30	1.090975
C10	H31	1.101192
C11	H32	1.083593
C11	C12	1.364881
C12	H33	1.082391
C13	C19	1.367155
C13	H34	1.083682
C14	H36	1.090828
C14	H35	1.090852
C14	H37	1.091828
C15	H40	1.090850
C15	H39	1.091807
C15	H38	1.090853
C16	H41	1.091871
C16	H43	1.090752
C16	H42	1.090873
C17	C21	1.336074
C17	H44	1.086177
C18	H45	1.082639
C18	C19	1.408507
C19	H46	1.082483
C20	C22	1.207567
C21	C22	1.421900
C21	H47	1.086901

Solvation input


CPCM Dielectric	-0.01821074Eh
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	-870.04544433	Eh
Nuclear Repulsion	1620.17019996	Eh
Electronic Energy	-2490.21564429	Eh
One Electron Energy	-4392.90738791	Eh
Two Electron Energy	1902.69174361	Eh
Potential Energy	-1735.90066509	Eh
Kinetic Energy	865.85522076	Eh
Virial Ratio	2.00483940
Dispersion correction	-0.019756657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.78267	-17.80505	-0.02237
y	-15.31766	15.07339	-0.24428
z	-4.48848	4.25776	-0.23073
μ [Debye]			0.85598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04544433	Eh
Final Single Point Energy	-870.06520099
CPCM Dielectric	-0.01821074	Eh
Nuclear Repulsion	1620.17019996	Eh
Dispersion correction	-0.019756657	Eh

Report data

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