terbinafine_CONF174_octanol

Title:	terbinafine_CONF174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433494
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_CONF174_octanol
N	-2.087223	-1.401183	0.112473
C	-1.646830	-0.121078	0.629635
C	-2.026935	1.047683	-0.248440
C	-2.003024	2.376351	0.272708
C	-2.359988	3.462443	-0.573788
C	5.037559	-2.788874	-0.361692
C	-1.312943	-2.504328	0.653799
C	-2.364073	0.857884	-1.564222
C	-1.628834	2.670858	1.607643
C	-3.503128	-1.600926	0.342562
C	-2.710367	3.213258	-1.920701
C	-2.703949	1.936879	-2.403911
C	-2.356323	4.779141	-0.056895
C	5.526681	-1.347849	-0.550781
C	5.110994	-3.540533	-1.695397
C	5.907826	-3.497870	0.681426
C	0.093868	-2.502978	0.155072
C	-1.632267	3.956014	2.079032
C	-2.006290	5.024360	1.241592
C	3.647587	-2.760838	0.103418
C	1.159005	-2.664867	0.945350
C	2.499502	-2.717811	0.474727
H	-0.555859	-0.133937	0.721781
H	-2.028166	0.034349	1.650962
H	-1.325010	-2.534336	1.755827
H	-1.790947	-3.430793	0.317698
H	-2.375146	-0.146353	-1.966781
H	-1.328488	1.874783	2.275240
H	-4.083048	-0.791547	-0.101226
H	-3.764020	-1.647481	1.411025
H	-3.832644	-2.530821	-0.123173
H	-2.979568	4.046708	-2.558505
H	-2.965739	1.742290	-3.436272
H	-2.636980	5.595575	-0.711903
H	4.925109	-0.817889	-1.290462
H	6.562540	-1.346327	-0.896017
H	5.482775	-0.787923	0.384240
H	6.140442	-3.557261	-2.058674
H	4.776206	-4.573402	-1.589376
H	4.493505	-3.062389	-2.456945
H	6.947815	-3.516088	0.349572
H	5.871749	-2.986841	1.644498
H	5.586392	-4.529112	0.834183
H	0.227697	-2.396604	-0.917285
H	-1.343810	4.153565	3.103549
H	-2.009495	6.035945	1.626640
H	1.018645	-2.758251	2.019169

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	1.448318
N1	C2	1.449162
N1	C7	1.452402
C2	H24	1.101219
C2	C3	1.510463
C2	H23	1.094931
C3	C8	1.371484
C3	C4	1.427419
C4	C9	1.417323
C4	C5	1.422524
C5	C13	1.414527
C5	C11	1.413872
C6	C20	1.465993
C6	C15	1.532695
C6	C16	1.532363
C6	C14	1.533476
C7	H25	1.102503
C7	C17	1.492598
C7	H26	1.095349
C8	H27	1.081974
C8	C12	1.408838
C9	C18	1.368885
C9	H28	1.081494
C10	H30	1.100838
C10	H29	1.090114
C10	H31	1.090960
C11	C12	1.364799
C11	H32	1.083468
C12	H33	1.082667
C13	C19	1.367013
C13	H34	1.083683
C14	H37	1.090738
C14	H35	1.090814
C14	H36	1.091876
C15	H38	1.091794
C15	H40	1.090811
C15	H39	1.090936
C16	H42	1.090853
C16	H41	1.091804
C16	H43	1.090924
C17	H44	1.085898
C17	C21	1.336138
C18	H45	1.082529
C18	C19	1.408035
C19	H46	1.082394
C20	C22	1.207403
C21	C22	1.421697
C21	H47	1.086972

Solvation input


CPCM Dielectric	-0.01813028Eh
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	-870.04459996	Eh
Nuclear Repulsion	1596.98369229	Eh
Electronic Energy	-2467.02829225	Eh
One Electron Energy	-4346.48804687	Eh
Two Electron Energy	1879.45975462	Eh
Potential Energy	-1735.89711692	Eh
Kinetic Energy	865.85251696	Eh
Virial Ratio	2.00484157
Dispersion correction	-0.018723446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.93360	-17.88054	0.05306
y	-17.07775	16.86189	-0.21586
z	0.04592	0.30660	0.35252
μ [Debye]			1.05930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04459996	Eh
Final Single Point Energy	-870.06332341
CPCM Dielectric	-0.01813028	Eh
Nuclear Repulsion	1596.98369229	Eh
Dispersion correction	-0.018723446	Eh

Report data

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