terbinafine_CONF11_water

Title:	terbinafine_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433428
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_CONF11_water
N	-3.125876	-1.171055	0.821299
C	-3.401315	-0.054545	-0.083046
C	-2.192757	0.498157	-0.788718
C	-1.209287	1.273592	-0.107553
C	-0.051871	1.700177	-0.811738
C	3.786176	-0.709012	0.166370
C	-2.450690	-2.265851	0.136485
C	-2.017205	0.226987	-2.122195
C	-1.319472	1.611097	1.261719
C	-4.387256	-1.631044	1.373974
C	0.092113	1.378188	-2.182361
C	-0.877169	0.664916	-2.826331
C	0.953224	2.423012	-0.127943
C	4.253625	0.332410	1.188283
C	3.878914	-0.124805	-1.247599
C	4.663521	-1.962015	0.266011
C	-0.979968	-2.044216	-0.076797
C	-0.330163	2.311278	1.899343
C	0.823687	2.717167	1.201444
C	2.391060	-1.068665	0.442725
C	-0.140332	-1.629697	0.876258
C	1.233855	-1.354777	0.640381
H	-3.891091	0.731361	0.498507
H	-4.126527	-0.358964	-0.854853
H	-2.579352	-3.165882	0.744959
H	-2.925842	-2.493625	-0.829773
H	-2.763730	-0.358450	-2.645523
H	-2.195918	1.312864	1.819342
H	-4.215542	-2.429271	2.096470
H	-5.083675	-2.010257	0.611406
H	-4.885539	-0.813859	1.897125
H	0.980299	1.707275	-2.708670
H	-0.772016	0.422276	-3.875794
H	1.834099	2.736989	-0.675367
H	3.642762	1.235230	1.141910
H	5.288302	0.614833	0.985886
H	4.203882	-0.058266	2.205256
H	3.555838	-0.847390	-1.997919
H	3.260501	0.768275	-1.349850
H	4.911125	0.152969	-1.469172
H	4.351507	-2.722928	-0.450180
H	5.703345	-1.705511	0.054151
H	4.620976	-2.397986	1.264756
H	-0.590378	-2.244170	-1.068763
H	-0.436796	2.557187	2.947905
H	1.601421	3.264390	1.717915
H	-0.507484	-1.428491	1.877130

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	1.451936
N1	C7	1.457198
N1	C2	1.462977
C2	H24	1.101948
C2	H23	1.093496
C2	C3	1.504681
C3	C4	1.425657
C3	C8	1.372047
C4	C9	1.414552
C4	C5	1.420374
C5	C13	1.414313
C5	C11	1.415279
C6	C16	1.532866
C6	C15	1.532712
C6	C20	1.466994
C6	C14	1.532114
C7	H25	1.094007
C7	C17	1.502543
C7	H26	1.100593
C8	C12	1.409706
C8	H27	1.083470
C9	C18	1.369507
C9	H28	1.080761
C10	H29	1.090253
C10	H31	1.090763
C10	H30	1.100142
C11	H32	1.083593
C11	C12	1.364904
C12	H33	1.082268
C13	C19	1.367690
C13	H34	1.083603
C14	H35	1.091049
C14	H36	1.091459
C14	H37	1.090567
C15	H40	1.091656
C15	H38	1.090636
C15	H39	1.091092
C16	H43	1.090583
C16	H42	1.091748
C16	H41	1.090537
C17	H44	1.084324
C17	C21	1.336087
C18	C19	1.408254
C18	H45	1.082277
C19	H46	1.082158
C20	C22	1.208326
C21	C22	1.421129
C21	H47	1.084910

Solvation input


CPCM Dielectric	-0.02466356Eh
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	-870.02542682	Eh
Nuclear Repulsion	1786.96960959	Eh
Electronic Energy	-2656.99503642	Eh
One Electron Energy	-4727.60055875	Eh
Two Electron Energy	2070.60552234	Eh
Potential Energy	-1735.89592858	Eh
Kinetic Energy	865.87050176	Eh
Virial Ratio	2.00479855
Dispersion correction	-0.026444058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.57504	-8.98553	-0.41049
y	-7.35710	7.22026	-0.13684
z	1.62919	-2.06679	-0.43760
μ [Debye]			1.56422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02542682	Eh
Final Single Point Energy	-870.05187088
CPCM Dielectric	-0.02466356	Eh
Nuclear Repulsion	1786.96960959	Eh
Dispersion correction	-0.026444058	Eh

Report data

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