terbinafine_CONF36_gas

Title:	terbinafine_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466851
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_CONF36_gas
N	2.317460	-1.215196	-0.305194
C	2.142534	-0.876487	1.159115
C	2.434432	0.565997	1.415654
C	1.529384	1.567238	0.958001
C	1.877784	2.929948	1.151633
C	-4.669230	-1.736730	-1.183641
C	1.675838	-2.533584	-0.679224
C	3.586426	0.922893	2.069346
C	0.298530	1.274537	0.322698
C	3.740398	-1.159162	-0.720520
C	3.078703	3.251956	1.823683
C	3.910761	2.273473	2.286180
C	1.009579	3.940154	0.682452
C	-4.961637	-0.570819	-0.228765
C	-5.271454	-3.033360	-0.625113
C	-5.252476	-1.441299	-2.570708
C	0.198508	-2.493378	-0.497725
C	-0.522728	2.277014	-0.118128
C	-0.161607	3.624897	0.052929
C	-3.220638	-1.897956	-1.294613
C	-0.624819	-2.153763	-1.499081
C	-2.024563	-2.034444	-1.376177
H	2.812420	-1.534000	1.713818
H	1.119363	-1.140340	1.423922
H	1.944872	-2.719905	-1.719519
H	2.154612	-3.297479	-0.065215
H	4.261147	0.155471	2.430689
H	-0.044846	0.252369	0.210975
H	4.156442	-0.190633	-0.459326
H	3.809101	-1.308605	-1.794785
H	4.290647	-1.945581	-0.208989
H	3.328804	4.294470	1.975221
H	4.820179	2.528088	2.811916
H	1.284358	4.976233	0.834938
H	-4.555536	-0.757323	0.765268
H	-6.039848	-0.438453	-0.132023
H	-4.542293	0.364186	-0.600636
H	-4.871252	-3.266779	0.361144
H	-6.352701	-2.923949	-0.533409
H	-5.074270	-3.879821	-1.282196
H	-4.841131	-0.522698	-2.989010
H	-5.049580	-2.252810	-3.268905
H	-6.334214	-1.322959	-2.498323
H	-0.212560	-2.749457	0.470991
H	-1.464097	2.028233	-0.589644
H	-0.818573	4.407361	-0.300526
H	-0.210108	-1.945209	-2.483937
H	1.813425	-0.490654	-0.824361

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	1.513117
N1	C10	1.483371
N1	H48	1.023986
N1	C7	1.513183
C2	H24	1.089321
C2	H23	1.090305
C2	C3	1.493913
C3	C4	1.425146
C3	C8	1.371779
C4	C9	1.415728
C4	C5	1.419808
C5	C11	1.413346
C5	C13	1.412242
C6	C16	1.533431
C6	C15	1.534887
C6	C20	1.461755
C6	C14	1.535135
C7	H25	1.090554
C7	H26	1.090764
C7	C17	1.488980
C8	C12	1.405801
C8	H27	1.083861
C9	C18	1.368851
C9	H28	1.084074
C10	H29	1.085985
C10	H30	1.086784
C10	H31	1.087609
C11	C12	1.365157
C11	H32	1.082751
C12	H33	1.080865
C13	H34	1.082689
C13	C19	1.366515
C14	H36	1.090605
C14	H35	1.089864
C14	H37	1.090125
C15	H38	1.089655
C15	H39	1.090631
C15	H40	1.089558
C16	H41	1.089958
C16	H43	1.090597
C16	H42	1.089585
C17	H44	1.083035
C17	C21	1.340119
C18	C19	1.405865
C18	H45	1.081848
C19	H46	1.081103
C20	C22	1.206597
C21	C22	1.410186
C21	H47	1.088771

Total SCF energy

	Value	Units
Total Energy	-870.41704212	Eh
Nuclear Repulsion	1679.68857581	Eh
Electronic Energy	-2550.10561793	Eh
One Electron Energy	-4491.11053327	Eh
Two Electron Energy	1941.00491535	Eh
Potential Energy	-1736.66131488	Eh
Kinetic Energy	866.24427276	Eh
Virial Ratio	2.00481708

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.94951	16.57754	2.62803
y	-12.97334	11.82962	-1.14371
z	-6.54204	6.17372	-0.36832
μ [Debye]			7.34500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41704212	Eh
Dispersion correction	-0.02193987	Eh
Final Single Point Energy	-870.43898199	Eh
Nuclear Repulsion	1679.68857581	Eh

Report data

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