terbinafine_CONF1_water

Title:	terbinafine_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465920
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_CONF1_water
N	3.280125	-1.054976	-0.787912
C	3.463017	-0.040586	0.313339
C	2.176997	0.448622	0.900283
C	1.308786	1.324562	0.185446
C	0.041475	1.633719	0.749912
C	-3.925102	-0.729099	-0.327472
C	2.316126	-2.156602	-0.458469
C	1.814550	-0.005167	2.142090
C	1.636642	1.892041	-1.069662
C	4.602555	-1.603204	-1.181566
C	-0.300496	1.122089	2.022836
C	0.576853	0.338012	2.715974
C	-0.863215	2.446829	0.029285
C	-4.905451	-1.888657	-0.530869
C	-3.959357	0.200966	-1.544949
C	-4.299468	0.055612	0.935460
C	0.900784	-1.740437	-0.664978
C	0.744776	2.687011	-1.738556
C	-0.524961	2.956936	-1.193484
C	-2.565940	-1.252192	-0.164777
C	-0.081472	-2.025182	0.191139
C	-1.429832	-1.636007	-0.025389
H	4.068681	0.757685	-0.114521
H	4.057744	-0.537914	1.077829
H	2.558386	-2.975941	-1.137751
H	2.518285	-2.489387	0.559105
H	2.482161	-0.664227	2.683300
H	2.609324	1.720765	-1.513465
H	4.478206	-2.221553	-2.065595
H	4.996273	-2.198485	-0.361894
H	5.276489	-0.780332	-1.402140
H	-1.269902	1.366524	2.439745
H	0.318135	-0.042496	3.694725
H	-1.830283	2.663466	0.467136
H	-5.918460	-1.499440	-0.649794
H	-4.902588	-2.566407	0.323520
H	-4.659723	-2.465482	-1.423266
H	-4.964541	0.605266	-1.675370
H	-3.271481	1.038922	-1.422696
H	-3.688405	-0.330277	-2.457843
H	-3.609854	0.884276	1.104695
H	-5.304923	0.467870	0.833036
H	-4.284532	-0.584506	1.818209
H	0.678744	-1.225967	-1.595183
H	1.018865	3.113023	-2.694671
H	-1.223084	3.578264	-1.738068
H	0.141036	-2.545144	1.117955
H	2.912967	-0.570456	-1.611203

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	H48	1.023412
N1	C7	1.500469
N1	C10	1.484701
N1	C2	1.508373
C2	C3	1.495886
C2	H24	1.088798
C2	H23	1.089555
C3	C4	1.425501
C3	C8	1.370904
C4	C9	1.415916
C4	C5	1.421365
C5	C11	1.413876
C5	C13	1.413830
C6	C15	1.532464
C6	C20	1.465407
C6	C14	1.532002
C6	C16	1.533271
C7	C17	1.489642
C7	H26	1.089528
C7	H25	1.091527
C8	C12	1.406772
C8	H27	1.083039
C9	H28	1.082777
C9	C18	1.369241
C10	H29	1.085968
C10	H31	1.086259
C10	H30	1.086847
C11	H32	1.083194
C11	C12	1.365635
C12	H33	1.081515
C13	H34	1.083451
C13	C19	1.367402
C14	H35	1.091705
C14	H37	1.090634
C14	H36	1.090566
C15	H39	1.091004
C15	H38	1.091267
C15	H40	1.090417
C16	H43	1.090514
C16	H41	1.091280
C16	H42	1.091507
C17	H44	1.085939
C17	C21	1.333733
C18	H45	1.082020
C18	C19	1.407904
C19	H46	1.081664
C20	C22	1.207263
C21	C22	1.420006
C21	H47	1.085752

Solvation input


CPCM Dielectric	-0.11662185Eh
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	-870.49612991	Eh
Nuclear Repulsion	1794.98366493	Eh
Electronic Energy	-2665.47979484	Eh
One Electron Energy	-4721.85939131	Eh
Two Electron Energy	2056.37959646	Eh
Potential Energy	-1736.71843927	Eh
Kinetic Energy	866.22230936	Eh
Virial Ratio	2.00493386

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.35397	12.06574	5.71177
y	-7.21370	5.44917	-1.76453
z	-5.27785	3.98050	-1.29735
μ [Debye]			15.54886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.49612991	Eh
Dispersion correction	-0.02690401	Eh
Final Single Point Energy	-870.52303392	Eh
CPCM Dielectric	-0.11662185	Eh
Nuclear Repulsion	1794.98366493	Eh

Report data

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