terbinafine_CONF81_gas

Title:	terbinafine_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466869
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_CONF81_gas
N	1.842576	-0.654559	-0.997599
C	1.705193	-0.438319	0.493018
C	1.484638	1.005138	0.807649
C	2.521666	1.954150	0.576475
C	2.237982	3.329516	0.783674
C	-4.821365	-3.381305	0.003175
C	0.564841	-0.374040	-1.763905
C	0.268767	1.418145	1.289200
C	3.825879	1.597656	0.155256
C	2.402893	-1.994133	-1.300810
C	0.965044	3.711641	1.264256
C	0.006343	2.777621	1.533249
C	3.239296	4.290915	0.522726
C	-4.732192	-4.662783	-0.834187
C	-6.124590	-2.637048	-0.314721
C	-4.764477	-3.725481	1.498220
C	-0.522245	-1.336127	-1.451966
C	4.777532	2.552648	-0.082711
C	4.479013	3.915699	0.088015
C	-3.687486	-2.516393	-0.318314
C	-1.661175	-0.952258	-0.860607
C	-2.746249	-1.809692	-0.582348
H	2.617538	-0.830675	0.945640
H	0.873832	-1.059585	0.823906
H	0.280032	0.649822	-1.524551
H	0.846868	-0.408166	-2.818326
H	-0.504590	0.686984	1.493190
H	4.119924	0.555998	0.075763
H	1.767635	-2.759625	-0.864507
H	3.399930	-2.070680	-0.874389
H	2.457603	-2.133638	-2.377670
H	0.762824	4.762393	1.429382
H	-0.957005	3.075735	1.922659
H	3.011410	5.337417	0.680900
H	-3.811778	-5.209838	-0.629831
H	-4.768445	-4.443562	-1.901100
H	-5.571488	-5.317579	-0.597120
H	-6.978422	-3.272762	-0.077260
H	-6.212873	-1.721629	0.269626
H	-6.184669	-2.374412	-1.370515
H	-4.830994	-2.830413	2.116230
H	-5.601213	-4.375781	1.756302
H	-3.842556	-4.248513	1.752372
H	-0.415847	-2.363011	-1.781851
H	5.772424	2.257129	-0.387348
H	5.238271	4.660314	-0.106302
H	-1.784865	0.090437	-0.576229
H	2.517329	0.041234	-1.324895

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	C7	1.516088
N1	C10	1.483358
N1	H48	1.023006
N1	C2	1.512472
C2	C3	1.493722
C2	H24	1.089321
C2	H23	1.091413
C3	C4	1.424602
C3	C8	1.371426
C4	C5	1.419521
C4	C9	1.416151
C5	C13	1.412449
C5	C11	1.413276
C6	C16	1.535205
C6	C14	1.533399
C6	C15	1.534070
C6	C20	1.461886
C7	H26	1.092020
C7	C17	1.484814
C7	H25	1.089358
C8	H27	1.083646
C8	C12	1.405917
C9	C18	1.369044
C9	H28	1.085280
C10	H30	1.087096
C10	H31	1.087236
C10	H29	1.086228
C11	H32	1.082700
C11	C12	1.365232
C12	H33	1.080996
C13	H34	1.082644
C13	C19	1.366257
C14	H35	1.090042
C14	H36	1.089805
C14	H37	1.090585
C15	H40	1.089628
C15	H38	1.090665
C15	H39	1.089609
C16	H43	1.089997
C16	H41	1.089728
C16	H42	1.090699
C17	H44	1.083806
C17	C21	1.339486
C18	H45	1.081640
C18	C19	1.405763
C19	H46	1.081057
C20	C22	1.206262
C21	H47	1.087834
C21	C22	1.410676

Total SCF energy

	Value	Units
Total Energy	-870.41637994	Eh
Nuclear Repulsion	1652.71302590	Eh
Electronic Energy	-2523.12940584	Eh
One Electron Energy	-4437.22268510	Eh
Two Electron Energy	1914.09327926	Eh
Potential Energy	-1736.66200566	Eh
Kinetic Energy	866.24562572	Eh
Virial Ratio	2.00481475

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.76305	18.86306	2.10000
y	-21.87199	21.27598	-0.59601
z	-3.71829	2.66700	-1.05129
μ [Debye]			6.15852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41637994	Eh
Dispersion correction	-0.02160609	Eh
Final Single Point Energy	-870.43798604	Eh
Nuclear Repulsion	1652.7130259	Eh

Report data

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