terbinafine_CONF54_water

Title:	terbinafine_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466962
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_CONF54_water
N	1.088249	-0.584257	0.506591
C	2.358804	-0.282073	1.254264
C	3.092431	0.882920	0.664615
C	2.617289	2.216313	0.840725
C	3.310831	3.276652	0.196288
C	-5.409826	-3.023867	-1.401240
C	0.258541	-1.597519	1.241661
C	4.223878	0.655398	-0.076310
C	1.484371	2.540614	1.627131
C	1.345580	-0.999572	-0.892530
C	4.468176	2.993396	-0.565850
C	4.923132	1.711959	-0.689814
C	2.837867	4.602313	0.331070
C	-6.406785	-2.351388	-0.451412
C	-5.783387	-4.497482	-1.590755
C	-5.420894	-2.305721	-2.756013
C	-1.117477	-1.665981	0.681776
C	1.052378	3.834684	1.741224
C	1.728617	4.878056	1.081388
C	-4.062300	-2.938995	-0.832478
C	-1.629623	-2.775713	0.145198
C	-2.949351	-2.855475	-0.372786
H	2.963623	-1.186591	1.214687
H	2.079523	-0.109392	2.293041
H	0.783615	-2.550372	1.182526
H	0.227937	-1.277014	2.283415
H	4.580050	-0.359504	-0.203906
H	0.947248	1.771318	2.167604
H	0.398041	-1.166652	-1.395179
H	1.928714	-1.917031	-0.883384
H	1.889194	-0.215659	-1.409456
H	4.989898	3.812180	-1.045955
H	5.813708	1.498903	-1.265334
H	3.371604	5.398194	-0.173826
H	-6.421981	-2.841679	0.522429
H	-7.411755	-2.407946	-0.873175
H	-6.163460	-1.299315	-0.299676
H	-5.092164	-4.997459	-2.270032
H	-5.775801	-5.033837	-0.641435
H	-6.786436	-4.573568	-2.013838
H	-4.715388	-2.760118	-3.452337
H	-6.417200	-2.365114	-3.197428
H	-5.162051	-1.251846	-2.648802
H	-1.715721	-0.762901	0.746920
H	0.186780	4.058253	2.350606
H	1.371341	5.894772	1.175952
H	-1.023507	-3.675247	0.087019
H	0.537043	0.278588	0.471030

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	C2	1.504872
N1	C10	1.481973
N1	H48	1.024497
N1	C7	1.501813
C2	C3	1.497699
C2	H23	1.088818
C2	H24	1.089438
C3	C8	1.371462
C3	C4	1.426433
C4	C9	1.416725
C4	C5	1.421485
C5	C13	1.413944
C5	C11	1.414403
C6	C20	1.465101
C6	C15	1.531994
C6	C16	1.533384
C6	C14	1.532426
C7	H25	1.089554
C7	H26	1.090372
C7	C17	1.487139
C8	C12	1.407716
C8	H27	1.083128
C9	C18	1.369033
C9	H28	1.082787
C10	H30	1.087134
C10	H31	1.085011
C10	H29	1.085542
C11	C12	1.365442
C11	H32	1.083098
C12	H33	1.081546
C13	H34	1.083154
C13	C19	1.367277
C14	H37	1.090453
C14	H35	1.090405
C14	H36	1.091351
C15	H40	1.091282
C15	H38	1.090497
C15	H39	1.090386
C16	H42	1.091330
C16	H43	1.090480
C16	H41	1.090451
C17	H44	1.085216
C17	C21	1.334809
C18	C19	1.407589
C18	H45	1.081938
C19	H46	1.081804
C20	C22	1.207041
C21	C22	1.419983
C21	H47	1.086243

Solvation input


CPCM Dielectric	-0.11032358Eh
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	-870.49956351	Eh
Nuclear Repulsion	1607.98536087	Eh
Electronic Energy	-2478.48492438	Eh
One Electron Energy	-4347.13526078	Eh
Two Electron Energy	1868.65033640	Eh
Potential Energy	-1736.71589809	Eh
Kinetic Energy	866.21633458	Eh
Virial Ratio	2.00494476

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.21489	25.04353	1.82864
y	-17.03051	16.03267	-0.99783
z	-6.98217	7.69061	0.70844
μ [Debye]			5.59281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.49956351	Eh
Dispersion correction	-0.02028838	Eh
Final Single Point Energy	-870.5198519	Eh
CPCM Dielectric	-0.11032358	Eh
Nuclear Repulsion	1607.98536087	Eh

Report data

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