terbinafine_CONF250_octanol

Title:	terbinafine_CONF250_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433467
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_CONF250_octanol
N	-1.469097	-0.716275	-1.166341
C	-1.538729	-0.257646	0.217139
C	-1.348732	1.234035	0.347282
C	-2.416322	2.135827	0.630496
C	-2.133496	3.528084	0.741728
C	4.916106	-3.228262	0.019125
C	-1.327721	-2.157860	-1.218891
C	-0.080670	1.737073	0.183470
C	-3.761788	1.721138	0.804273
C	-2.614012	-0.272789	-1.934504
C	-0.810890	3.991330	0.567501
C	0.196395	3.110808	0.291014
C	-3.182928	4.435050	1.023560
C	5.422616	-4.250081	-1.004792
C	4.869706	-3.869224	1.411057
C	5.847307	-2.010984	0.040275
C	0.046600	-2.656585	-0.900740
C	-4.754695	2.622400	1.074005
C	-4.466242	3.996825	1.187324
C	3.567789	-2.789069	-0.352793
C	1.159462	-1.919100	-0.947603
C	2.455733	-2.416635	-0.641357
H	-0.734206	-0.743198	0.772443
H	-2.470792	-0.589476	0.695925
H	-2.050210	-2.672224	-0.562918
H	-1.576915	-2.495867	-2.231105
H	0.735691	1.055018	-0.022610
H	-4.019777	0.674335	0.724215
H	-2.512452	-0.592881	-2.972468
H	-2.674044	0.815866	-1.937628
H	-3.572657	-0.659789	-1.556664
H	-0.609031	5.052032	0.658171
H	1.211569	3.462669	0.159372
H	-2.948196	5.489703	1.106681
H	4.775444	-5.127197	-1.046399
H	6.425726	-4.585220	-0.733138
H	5.472699	-3.819530	-2.005857
H	5.868052	-4.200405	1.703967
H	4.516544	-3.161706	2.162477
H	4.209376	-4.737381	1.428159
H	5.900880	-1.534300	-0.939503
H	5.509148	-1.264333	0.760153
H	6.857489	-2.315506	0.321113
H	0.114939	-3.707085	-0.637067
H	-5.772506	2.276876	1.202427
H	-5.261016	4.699083	1.403238
H	1.096681	-0.872441	-1.227199

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	1.459180
N1	C7	1.449454
N1	C10	1.448304
C2	H23	1.091504
C2	H24	1.099131
C2	C3	1.509354
C3	C4	1.425899
C3	C8	1.373995
C4	C5	1.425041
C4	C9	1.418606
C5	C13	1.415388
C5	C11	1.412175
C6	C20	1.466006
C6	C15	1.533121
C6	C14	1.532668
C6	C16	1.532758
C7	H26	1.095867
C7	H25	1.103114
C7	C17	1.496230
C8	C12	1.405517
C8	H27	1.083565
C9	C18	1.367806
C9	H28	1.081094
C10	H30	1.090313
C10	H29	1.090937
C10	H31	1.100696
C11	H32	1.083539
C11	C12	1.366158
C12	H33	1.082457
C13	H34	1.083652
C13	C19	1.365926
C14	H37	1.090877
C14	H36	1.091945
C14	H35	1.090823
C15	H38	1.091866
C15	H39	1.090842
C15	H40	1.090883
C16	H42	1.090900
C16	H43	1.091820
C16	H41	1.090900
C17	C21	1.335868
C17	H44	1.085239
C18	C19	1.408932
C18	H45	1.082506
C19	H46	1.082336
C20	C22	1.207744
C21	C22	1.421846
C21	H47	1.085178

Solvation input


CPCM Dielectric	-0.01940074Eh
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	-870.04171894	Eh
Nuclear Repulsion	1616.47053016	Eh
Electronic Energy	-2486.51224910	Eh
One Electron Energy	-4385.47643904	Eh
Two Electron Energy	1898.96418995	Eh
Potential Energy	-1735.88890964	Eh
Kinetic Energy	865.84719069	Eh
Virial Ratio	2.00484442
Dispersion correction	-0.020058298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.45304	-17.85387	-0.40083
y	-18.54926	18.19335	-0.35590
z	-2.55555	2.71078	0.15524
μ [Debye]			1.41847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04171894	Eh
Final Single Point Energy	-870.06177724
CPCM Dielectric	-0.01940074	Eh
Nuclear Repulsion	1616.47053016	Eh
Dispersion correction	-0.020058298	Eh

Report data

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