terbinafine_CONF175_water

Title:	terbinafine_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433407
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_CONF175_water
N	-2.040983	-1.400812	0.148522
C	-1.680430	-0.075434	-0.321671
C	-1.961785	1.029805	0.667407
C	-2.035760	2.385534	0.224452
C	-2.269406	3.417365	1.175523
C	5.035763	-2.826815	-0.621644
C	-1.379892	-2.428268	-0.643765
C	-2.103654	0.763555	2.005696
C	-1.879080	2.759649	-1.133966
C	-3.480053	-1.579899	0.099167
C	-2.415106	3.089453	2.543158
C	-2.330703	1.788103	2.945691
C	-2.351996	4.761162	0.741631
C	5.704380	-3.618223	-1.750607
C	5.267220	-3.536925	0.716254
C	5.621860	-1.411275	-0.564205
C	0.087395	-2.494483	-0.380463
C	-1.963252	4.069298	-1.524096
C	-2.205736	5.084282	-0.578781
C	3.595440	-2.735733	-0.880920
C	1.014704	-2.530413	-1.342005
C	2.408764	-2.645669	-1.085688
H	-2.181742	0.136716	-1.278113
H	-0.608452	-0.060165	-0.542791
H	-1.817021	-3.390252	-0.357766
H	-1.567311	-2.312914	-1.723253
H	-2.046829	-0.258357	2.353495
H	-1.686050	2.006343	-1.885117
H	-3.752033	-2.556808	0.499327
H	-3.884788	-1.508190	-0.921022
H	-3.983192	-0.827589	0.705737
H	-2.591236	3.883040	3.259007
H	-2.438938	1.531385	3.991556
H	-2.533669	5.533890	1.478997
H	5.314114	-4.634885	-1.808008
H	6.779626	-3.679707	-1.573763
H	5.548686	-3.139321	-2.717906
H	4.798153	-2.996167	1.538991
H	4.865068	-4.550463	0.702510
H	6.337089	-3.601737	0.922133
H	5.475298	-0.882377	-1.506608
H	5.161981	-0.823089	0.230698
H	6.694531	-1.461985	-0.368931
H	0.394472	-2.549153	0.659262
H	-1.843121	4.327498	-2.568111
H	-2.273612	6.115383	-0.899997
H	0.711596	-2.471160	-2.384102

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	1.451010
N1	C2	1.451794
N1	C7	1.456168
C2	H24	1.094652
C2	H23	1.100501
C2	C3	1.509632
C3	C8	1.371872
C3	C4	1.428175
C4	C5	1.422604
C4	C9	1.417678
C5	C11	1.413924
C5	C13	1.414522
C6	C20	1.466305
C6	C15	1.532253
C6	C14	1.532297
C6	C16	1.533154
C7	H26	1.101693
C7	C17	1.492194
C7	H25	1.094665
C8	C12	1.408844
C8	H27	1.080971
C9	H28	1.081184
C9	C18	1.369112
C10	H29	1.090162
C10	H30	1.099881
C10	H31	1.089517
C11	C12	1.364796
C11	H32	1.083163
C12	H33	1.082337
C13	H34	1.083431
C13	C19	1.367218
C14	H37	1.090530
C14	H36	1.091425
C14	H35	1.090506
C15	H40	1.091424
C15	H38	1.090568
C15	H39	1.090493
C16	H42	1.090561
C16	H43	1.091479
C16	H41	1.090567
C17	H44	1.085501
C17	C21	1.336322
C18	H45	1.082158
C18	C19	1.408052
C19	H46	1.082107
C20	C22	1.207577
C21	H47	1.086900
C21	C22	1.422106

Solvation input


CPCM Dielectric	-0.02100832Eh
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	-870.03052637	Eh
Nuclear Repulsion	1595.34757595	Eh
Electronic Energy	-2465.37810233	Eh
One Electron Energy	-4343.28705211	Eh
Two Electron Energy	1877.90894979	Eh
Potential Energy	-1735.89049132	Eh
Kinetic Energy	865.85996495	Eh
Virial Ratio	2.00481667
Dispersion correction	-0.018670697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.80834	-17.82595	-0.01761
y	-17.15749	16.98003	-0.17746
z	-4.04238	3.62745	-0.41493
μ [Debye]			1.14794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03052637	Eh
Final Single Point Energy	-870.04919707
CPCM Dielectric	-0.02100832	Eh
Nuclear Repulsion	1595.34757595	Eh
Dispersion correction	-0.018670697	Eh

Report data

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