terbinafine_CONF101_gas

Title:	terbinafine_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466829
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_CONF101_gas
N	1.646860	-0.874058	-0.734235
C	1.104724	0.031516	0.349100
C	1.318928	1.473330	0.007475
C	2.394845	2.236588	0.544743
C	2.535359	3.586812	0.120949
C	-5.220532	-3.106901	-0.126099
C	1.140449	-2.295285	-0.597604
C	0.433095	2.052476	-0.870161
C	3.325946	1.735364	1.485129
C	3.128131	-0.832483	-0.827765
C	1.615683	4.130438	-0.802397
C	0.579496	3.384625	-1.287320
C	3.591602	4.371309	0.636057
C	-5.563275	-3.999053	-1.326665
C	-5.839365	-1.714233	-0.313668
C	-5.742502	-3.740974	1.168979
C	-0.326561	-2.391071	-0.808937
C	4.334878	2.521352	1.968556
C	4.475134	3.853663	1.538514
C	-3.768099	-2.965584	-0.039077
C	-1.173939	-2.711708	0.177699
C	-2.569822	-2.844772	0.031860
H	1.571534	-0.283429	1.281014
H	0.041382	-0.192073	0.420955
H	1.691041	-2.883268	-1.334122
H	1.437645	-2.636861	0.394925
H	-0.412372	1.479756	-1.238837
H	3.242902	0.722579	1.857201
H	3.552773	-1.238304	0.087189
H	3.459820	0.193211	-0.959693
H	3.450025	-1.433831	-1.674146
H	1.736967	5.160125	-1.114418
H	-0.132244	3.813659	-1.978626
H	3.686538	5.398150	0.306520
H	-6.645363	-4.111831	-1.402365
H	-5.128458	-4.992580	-1.221462
H	-5.203758	-3.566778	-2.260241
H	-6.924635	-1.801320	-0.376401
H	-5.603227	-1.057198	0.523169
H	-5.486137	-1.241920	-1.230291
H	-5.312720	-4.729194	1.330337
H	-5.510524	-3.123311	2.036368
H	-6.826261	-3.850420	1.114352
H	-0.701616	-2.242627	-1.816326
H	5.027579	2.118779	2.695045
H	5.277090	4.463732	1.930299
H	-0.778535	-2.894557	1.175078
H	1.281087	-0.503682	-1.614431

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	1.512478
N1	C7	1.514928
N1	C10	1.484803
N1	H48	1.022601
C2	C3	1.497137
C2	H23	1.088837
C2	H24	1.088968
C3	C4	1.424365
C3	C8	1.374902
C4	C5	1.422129
C4	C9	1.415097
C5	C13	1.412948
C5	C11	1.412056
C6	C14	1.534525
C6	C20	1.461884
C6	C16	1.533535
C6	C15	1.535468
C7	H26	1.090923
C7	H25	1.091483
C7	C17	1.485246
C8	H27	1.085700
C8	C12	1.403594
C9	C18	1.367268
C9	H28	1.082159
C10	H30	1.086034
C10	H31	1.087012
C10	H29	1.087268
C11	H32	1.082738
C11	C12	1.365676
C12	H33	1.080994
C13	C19	1.364923
C13	H34	1.082594
C14	H37	1.089807
C14	H35	1.090580
C14	H36	1.089601
C15	H39	1.089840
C15	H38	1.090564
C15	H40	1.089976
C16	H42	1.089810
C16	H43	1.090640
C16	H41	1.089646
C17	C21	1.339518
C17	H44	1.085143
C18	C19	1.407004
C18	H45	1.081520
C19	H46	1.081117
C20	C22	1.206439
C21	C22	1.409775
C21	H47	1.088367

Total SCF energy

	Value	Units
Total Energy	-870.41522306	Eh
Nuclear Repulsion	1622.15327741	Eh
Electronic Energy	-2492.56850047	Eh
One Electron Energy	-4376.34467606	Eh
Two Electron Energy	1883.77617559	Eh
Potential Energy	-1736.65658278	Eh
Kinetic Energy	866.24135972	Eh
Virial Ratio	2.00481836

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-18.09557	20.06293	1.96736
y	-18.36204	17.52895	-0.83309
z	-2.79861	2.02323	-0.77538
μ [Debye]			5.77707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41522306	Eh
Dispersion correction	-0.0205563	Eh
Final Single Point Energy	-870.43577936	Eh
Nuclear Repulsion	1622.15327741	Eh

Report data

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