terbinafine_CONF46_water

Title:	terbinafine_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465931
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H26N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
terbinafine_CONF46_water
N	1.677907	-0.770358	-0.572924
C	3.005666	-0.333012	-0.016023
C	2.885819	0.815439	0.937660
C	2.604224	2.134839	0.474893
C	2.445571	3.172758	1.433067
C	-5.217097	-2.788218	-1.256252
C	0.760801	-1.306670	0.484680
C	3.040279	0.584152	2.281103
C	2.476198	2.465864	-0.896518
C	1.875856	-1.744902	-1.673197
C	2.603458	2.884729	2.808773
C	2.906169	1.619987	3.224610
C	2.137647	4.482122	0.997164
C	-5.743534	-4.216748	-1.085695
C	-5.302337	-2.372825	-2.729547
C	-6.043497	-1.823246	-0.398830
C	-0.636558	-1.408993	-0.014374
C	2.182773	3.744581	-1.287947
C	2.002539	4.763936	-0.333769
C	-3.818369	-2.727632	-0.824662
C	-1.311468	-2.560038	-0.056397
C	-2.666397	-2.649400	-0.472587
H	3.633289	-0.093264	-0.873566
H	3.433283	-1.206105	0.474529
H	1.164045	-2.266465	0.806279
H	0.802934	-0.612586	1.323949
H	3.260376	-0.418995	2.625243
H	2.628555	1.715714	-1.662436
H	2.388983	-2.618228	-1.279252
H	2.473945	-1.279107	-2.450987
H	0.910833	-2.032531	-2.079504
H	2.483463	3.686658	3.526885
H	3.033244	1.402734	4.276503
H	2.012960	5.261037	1.739514
H	-5.172665	-4.925469	-1.686440
H	-6.785845	-4.267023	-1.405072
H	-5.694430	-4.536198	-0.044216
H	-4.929241	-1.359062	-2.878379
H	-4.726116	-3.045022	-3.366095
H	-6.341697	-2.401633	-3.061091
H	-6.001863	-2.094204	0.656620
H	-5.687901	-0.797498	-0.501259
H	-7.088165	-1.851358	-0.713408
H	-1.116609	-0.482533	-0.313280
H	2.093425	3.975347	-2.341205
H	1.766026	5.768556	-0.658165
H	-0.824973	-3.482478	0.247348
H	1.223145	0.052923	-0.979810

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C10	1.483078
N1	C2	1.504777
N1	H48	1.024771
N1	C7	1.499080
C2	H24	1.088939
C2	H23	1.089390
C2	C3	1.497603
C3	C8	1.371930
C3	C4	1.426277
C4	C5	1.421458
C4	C9	1.416593
C5	C11	1.414375
C5	C13	1.413953
C6	C14	1.531967
C6	C15	1.533106
C6	C20	1.465053
C6	C16	1.532736
C7	H25	1.089605
C7	C17	1.487325
C7	H26	1.089908
C8	H27	1.083134
C8	C12	1.407532
C9	H28	1.082852
C9	C18	1.369099
C10	H30	1.086109
C10	H29	1.086826
C10	H31	1.085857
C11	H32	1.083131
C11	C12	1.365330
C12	H33	1.081585
C13	H34	1.083208
C13	C19	1.367134
C14	H37	1.090476
C14	H36	1.091303
C14	H35	1.090446
C15	H40	1.091339
C15	H39	1.090446
C15	H38	1.090443
C16	H41	1.090471
C16	H42	1.090458
C16	H43	1.091366
C17	H44	1.085413
C17	C21	1.334981
C18	H45	1.081937
C18	C19	1.407844
C19	H46	1.081865
C20	C22	1.207111
C21	C22	1.420223
C21	H47	1.086202

Solvation input


CPCM Dielectric	-0.11059721Eh
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	-870.49971971	Eh
Nuclear Repulsion	1622.43681470	Eh
Electronic Energy	-2492.93653442	Eh
One Electron Energy	-4376.11017281	Eh
Two Electron Energy	1883.17363840	Eh
Potential Energy	-1736.71284012	Eh
Kinetic Energy	866.21312041	Eh
Virial Ratio	2.00494867

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.12744	22.92579	2.79834
y	-17.14021	15.83974	-1.30047
z	-10.00111	9.04540	-0.95571
μ [Debye]			8.21096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.49971971	Eh
Dispersion correction	-0.02033975	Eh
Final Single Point Energy	-870.52005947	Eh
CPCM Dielectric	-0.11059721	Eh
Nuclear Repulsion	1622.4368147	Eh

Report data

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