terbinafine_CONF44_gas

Title:	terbinafine_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465823
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_CONF44_gas
N	1.701410	-0.731089	-0.535462
C	3.055072	-0.364372	0.032140
C	2.948839	0.773480	0.993858
C	2.606692	2.074262	0.524630
C	2.415335	3.107381	1.479165
C	-5.213120	-2.751766	-1.326700
C	0.780088	-1.325685	0.507886
C	3.145438	0.553740	2.333589
C	2.445904	2.392884	-0.845590
C	1.826621	-1.602220	-1.728408
C	2.621093	2.833784	2.850444
C	2.994539	1.590223	3.271146
C	2.033360	4.394165	1.040392
C	-5.848381	-3.914410	-0.552749
C	-5.279400	-3.030235	-2.834984
C	-5.944280	-1.443204	-1.003322
C	-0.632624	-1.335858	0.049434
C	2.079743	3.651381	-1.240142
C	1.856460	4.661187	-0.287816
C	-3.810227	-2.631661	-0.931914
C	-1.298662	-2.466777	-0.215837
C	-2.653868	-2.530109	-0.603669
H	3.697657	-0.134592	-0.819270
H	3.449241	-1.262251	0.508161
H	1.156113	-2.327896	0.719352
H	0.902849	-0.714439	1.402190
H	3.422071	-0.434300	2.682883
H	2.668456	1.662833	-1.617040
H	2.350277	-2.513241	-1.447957
H	2.392128	-1.082482	-2.497627
H	0.837815	-1.849543	-2.103809
H	2.483895	3.632430	3.568526
H	3.162888	1.391993	4.320279
H	1.886624	5.174223	1.776793
H	-6.895070	-4.019701	-0.840979
H	-5.811903	-3.743587	0.522916
H	-5.343866	-4.856673	-0.764747
H	-6.321456	-3.121849	-3.144120
H	-4.828320	-2.221833	-3.410245
H	-4.769559	-3.958397	-3.091863
H	-5.909108	-1.220828	0.063084
H	-5.510333	-0.600584	-1.541487
H	-6.992031	-1.524532	-1.295291
H	-1.144915	-0.381159	-0.009284
H	1.976942	3.876846	-2.292944
H	1.564097	5.650224	-0.611800
H	-0.783595	-3.420377	-0.117525
H	1.267890	0.146408	-0.836075

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	1.512962
N1	C10	1.482453
N1	H48	1.023869
N1	C7	1.513590
C2	C3	1.493618
C2	H24	1.090024
C2	H23	1.091152
C3	C8	1.371793
C3	C4	1.424526
C4	C5	1.419538
C4	C9	1.415936
C5	C11	1.413364
C5	C13	1.412176
C6	C20	1.462323
C6	C15	1.535206
C6	C14	1.534372
C6	C16	1.533461
C7	H25	1.091118
C7	C17	1.485273
C7	H26	1.090170
C8	C12	1.405731
C8	H27	1.083861
C9	C18	1.368780
C9	H28	1.085191
C10	H29	1.087579
C10	H30	1.087025
C10	H31	1.086201
C11	C12	1.364879
C11	H32	1.082728
C12	H33	1.080887
C13	H34	1.082732
C13	C19	1.366284
C14	H37	1.089650
C14	H36	1.089755
C14	H35	1.090743
C15	H38	1.090797
C15	H40	1.089683
C15	H39	1.089914
C16	H42	1.089927
C16	H43	1.090707
C16	H41	1.089913
C17	H44	1.085053
C17	C21	1.339012
C18	C19	1.405876
C18	H45	1.081570
C19	H46	1.081035
C20	C22	1.206327
C21	C22	1.411031
C21	H47	1.088261

Total SCF energy

	Value	Units
Total Energy	-870.41771211	Eh
Nuclear Repulsion	1626.94131216	Eh
Electronic Energy	-2497.35902427	Eh
One Electron Energy	-4385.78337761	Eh
Two Electron Energy	1888.42435334	Eh
Potential Energy	-1736.65894386	Eh
Kinetic Energy	866.24123175	Eh
Virial Ratio	2.00482138

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.12135	22.01387	1.89252
y	-17.03947	16.38721	-0.65226
z	-10.18247	9.65738	-0.52509
μ [Debye]			5.26023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41771211	Eh
Dispersion correction	-0.02052736	Eh
Final Single Point Energy	-870.43823947	Eh
Nuclear Repulsion	1626.94131216	Eh

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