terbinafine_CONF28_octanol

Title:	terbinafine_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433464
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_CONF28_octanol
N	-2.197628	-0.804897	-1.024287
C	-1.546190	0.377494	-1.562983
C	-1.244096	1.424517	-0.523997
C	-2.285371	2.085133	0.192473
C	-1.943688	3.073228	1.156028
C	4.817868	-2.951616	-0.311388
C	-1.459692	-1.456989	0.043834
C	0.059466	1.767038	-0.270821
C	-3.657788	1.810938	-0.027913
C	-2.599365	-1.707460	-2.080278
C	-0.582789	3.382298	1.388508
C	0.398273	2.744518	0.685586
C	-2.971857	3.740168	1.862635
C	5.357223	-2.277472	-1.578418
C	4.815968	-4.473291	-0.495698
C	5.694233	-2.576200	0.888547
C	-0.091310	-1.962822	-0.309699
C	-4.630370	2.477410	0.667680
C	-4.286837	3.450747	1.626437
C	3.447069	-2.490485	-0.069484
C	1.003328	-1.632966	0.383013
C	2.312876	-2.115826	0.110117
H	-2.214669	0.799452	-2.320772
H	-0.610690	0.134103	-2.090647
H	-1.381752	-0.774770	0.894391
H	-2.068514	-2.300016	0.387389
H	0.852750	1.271850	-0.817904
H	-3.941400	1.057636	-0.749171
H	-3.118424	-2.568863	-1.656948
H	-1.771203	-2.085619	-2.697111
H	-3.296410	-1.203239	-2.752507
H	-0.332966	4.134689	2.127134
H	1.439962	2.982849	0.858198
H	-2.698722	4.490692	2.595111
H	5.372548	-1.191576	-1.475707
H	4.750249	-2.525747	-2.450151
H	6.378395	-2.611101	-1.773089
H	4.444339	-4.981544	0.395083
H	4.192854	-4.771844	-1.339705
H	5.831002	-4.827968	-0.685449
H	6.720447	-2.909136	0.721043
H	5.713149	-1.496954	1.046116
H	5.335162	-3.045243	1.805646
H	-0.002816	-2.644026	-1.150946
H	-5.673382	2.253662	0.482962
H	-5.065713	3.968260	2.171705
H	0.913911	-0.945969	1.221248

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	C2	1.453483
N1	C7	1.452810
N1	C10	1.446074
C2	H23	1.095060
C2	H24	1.101285
C2	C3	1.505659
C3	C4	1.426182
C3	C8	1.371383
C4	C5	1.421801
C4	C9	1.416786
C5	C13	1.414650
C5	C11	1.414785
C6	C20	1.466373
C6	C15	1.532798
C6	C16	1.532578
C6	C14	1.533212
C7	H25	1.093135
C7	H26	1.095166
C7	C17	1.501107
C8	H27	1.083425
C8	C12	1.408890
C9	H28	1.080793
C9	C18	1.368923
C10	H29	1.091167
C10	H31	1.091789
C10	H30	1.099700
C11	H32	1.083546
C11	C12	1.365044
C12	H33	1.082457
C13	H34	1.083702
C13	C19	1.367014
C14	H35	1.090850
C14	H36	1.090860
C14	H37	1.091786
C15	H38	1.090835
C15	H40	1.091831
C15	H39	1.090758
C16	H43	1.090873
C16	H41	1.091796
C16	H42	1.090852
C17	C21	1.336745
C17	H44	1.086079
C18	H45	1.082616
C18	C19	1.408764
C19	H46	1.082490
C20	C22	1.207899
C21	C22	1.422161
C21	H47	1.087473

Solvation input


CPCM Dielectric	-0.01782894Eh
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	-870.04362032	Eh
Nuclear Repulsion	1641.88984629	Eh
Electronic Energy	-2511.93346660	Eh
One Electron Energy	-4436.39986867	Eh
Two Electron Energy	1924.46640206	Eh
Potential Energy	-1735.89505032	Eh
Kinetic Energy	865.85143000	Eh
Virial Ratio	2.00484170
Dispersion correction	-0.020847416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.82091	-18.46031	0.36060
y	-18.65723	18.31655	-0.34068
z	-6.78310	6.45577	-0.32734
μ [Debye]			1.51070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04362032	Eh
Final Single Point Energy	-870.06446774
CPCM Dielectric	-0.01782894	Eh
Nuclear Repulsion	1641.88984629	Eh
Dispersion correction	-0.020847416	Eh

Report data

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