terbinafine_CONF186_water

Title:	terbinafine_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433404
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_CONF186_water
N	-1.951328	-1.398112	0.705764
C	-1.483266	-0.131265	0.176508
C	-2.424930	1.025718	0.412703
C	-1.957624	2.364201	0.237187
C	-2.857508	3.448712	0.430413
C	5.041692	-2.809865	-0.918534
C	-1.327955	-2.526724	0.023842
C	-3.739392	0.823962	0.747622
C	-0.623792	2.667646	-0.134292
C	-1.779374	-1.460222	2.145610
C	-4.202514	3.187252	0.779873
C	-4.630720	1.900162	0.931190
C	-2.395977	4.776068	0.267652
C	5.479802	-3.469672	0.393291
C	5.646488	-1.404536	-1.018265
C	5.508057	-3.658614	-2.106656
C	0.168290	-2.596763	0.103860
C	-0.205930	3.962704	-0.285136
C	-1.098193	5.031941	-0.078327
C	3.579242	-2.708188	-0.938363
C	0.954804	-2.538045	-0.975306
C	2.373809	-2.631270	-0.937839
H	-1.347222	-0.237556	-0.904818
H	-0.489661	0.117083	0.575393
H	-1.748656	-3.441481	0.451900
H	-1.629516	-2.504759	-1.026340
H	-4.107031	-0.184129	0.879896
H	0.086190	1.871067	-0.308527
H	-2.366441	-0.680900	2.631468
H	-0.738709	-1.333141	2.473220
H	-2.136626	-2.418686	2.523373
H	-4.881555	4.019336	0.921295
H	-5.660310	1.694941	1.194452
H	-3.093329	5.590649	0.422612
H	5.154600	-2.888656	1.256963
H	6.568225	-3.543389	0.426431
H	5.071030	-4.476305	0.487524
H	5.331688	-0.776294	-0.184457
H	6.735861	-1.468165	-0.999972
H	5.353049	-0.911207	-1.945548
H	5.211045	-3.211528	-3.056009
H	6.596572	-3.739331	-2.098851
H	5.095506	-4.667064	-2.061553
H	0.619634	-2.710872	1.084500
H	0.819227	4.166512	-0.565547
H	-0.754916	6.051169	-0.197368
H	0.504163	-2.421695	-1.957772

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	1.451407
N1	C2	1.450550
N1	C7	1.458553
C2	H23	1.095021
C2	C3	1.510341
C2	H24	1.099107
C3	C8	1.371381
C3	C4	1.428537
C4	C9	1.417457
C4	C5	1.422425
C5	C11	1.414046
C5	C13	1.414700
C6	C14	1.532374
C6	C20	1.466114
C6	C16	1.532810
C6	C15	1.533191
C7	H26	1.092842
C7	H25	1.094076
C7	C17	1.500019
C8	C12	1.409386
C8	H27	1.081158
C9	H28	1.081189
C9	C18	1.369138
C10	H31	1.090407
C10	H30	1.098390
C10	H29	1.089976
C11	C12	1.364866
C11	H32	1.083264
C12	H33	1.082348
C13	H34	1.083446
C13	C19	1.367266
C14	H35	1.090534
C14	H36	1.091420
C14	H37	1.090543
C15	H40	1.090566
C15	H39	1.091383
C15	H38	1.090423
C16	H41	1.090584
C16	H42	1.091532
C16	H43	1.090506
C17	C21	1.336657
C17	H44	1.085535
C18	H45	1.082181
C18	C19	1.407896
C19	H46	1.082052
C20	C22	1.207885
C21	C22	1.422558
C21	H47	1.087131

Solvation input


CPCM Dielectric	-0.02121192Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.02940904	Eh
Nuclear Repulsion	1599.39210932	Eh
Electronic Energy	-2469.42151836	Eh
One Electron Energy	-4351.23038667	Eh
Two Electron Energy	1881.80886831	Eh
Potential Energy	-1735.88581182	Eh
Kinetic Energy	865.85640278	Eh
Virial Ratio	2.00481951
Dispersion correction	-0.019038416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.89934	-22.20918	0.69016
y	-17.09277	16.87349	-0.21927
z	-0.05446	0.20471	0.15025
μ [Debye]			1.87987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02940904	Eh
Final Single Point Energy	-870.04844745
CPCM Dielectric	-0.02121192	Eh
Nuclear Repulsion	1599.39210932	Eh
Dispersion correction	-0.019038416	Eh

Report data

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