terbinafine_CONF59_gas

Title:	terbinafine_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433529
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_CONF59_gas
N	-2.152598	-1.176111	-0.388869
C	-3.266870	-0.352490	0.039431
C	-2.853912	0.785266	0.934569
C	-1.962258	1.797497	0.475285
C	-1.606028	2.853365	1.354980
C	4.662560	-2.178533	-1.279438
C	-1.460802	-1.837870	0.694146
C	-3.350816	0.860250	2.209430
C	-1.424449	1.807194	-0.833552
C	-2.537441	-2.098020	-1.431944
C	-2.141665	2.882278	2.662760
C	-2.999857	1.908694	3.081178
C	-0.724575	3.862793	0.906278
C	4.982475	-1.754319	-2.717861
C	5.002043	-3.661896	-1.089246
C	5.483211	-1.330632	-0.298863
C	-0.024215	-2.136917	0.393582
C	-0.579706	2.801862	-1.241250
C	-0.219732	3.840226	-0.362271
C	3.236547	-1.968370	-1.021191
C	0.691255	-1.527634	-0.553528
C	2.066317	-1.783564	-0.797553
H	-4.048195	-0.940950	0.550118
H	-3.741164	0.050675	-0.861705
H	-1.483846	-1.192532	1.578411
H	-1.970963	-2.768477	0.999287
H	-4.029811	0.090819	2.557938
H	-1.667735	1.003459	-1.512508
H	-3.305477	-2.819989	-1.111881
H	-1.670188	-2.663014	-1.772174
H	-2.932256	-1.551397	-2.290158
H	-1.862461	3.691578	3.326451
H	-3.412765	1.933605	4.080888
H	-0.455012	4.660104	1.588295
H	6.044932	-1.895414	-2.925982
H	4.742013	-0.703570	-2.879808
H	4.414805	-2.343805	-3.437912
H	4.782482	-3.987932	-0.072519
H	4.429521	-4.287759	-1.773894
H	6.063394	-3.833920	-1.278917
H	5.257031	-0.270464	-0.412128
H	5.273076	-1.609438	0.733626
H	6.550836	-1.472048	-0.478956
H	0.453633	-2.873386	1.030758
H	-0.177867	2.787577	-2.245852
H	0.455393	4.617736	-0.694435
H	0.210092	-0.780568	-1.176279

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	C2	1.450308
N1	C7	1.445485
N1	C10	1.444308
C2	H23	1.103429
C2	H24	1.095236
C2	C3	1.505422
C3	C4	1.424991
C3	C8	1.370331
C4	C5	1.419725
C4	C9	1.415057
C5	C11	1.413517
C5	C13	1.413237
C6	C14	1.533416
C6	C15	1.533554
C6	C20	1.464368
C6	C16	1.534253
C7	H26	1.104267
C7	H25	1.094951
C7	C17	1.497848
C8	H27	1.083751
C8	C12	1.407960
C9	C18	1.367177
C9	H28	1.079889
C10	H31	1.091424
C10	H30	1.089542
C10	H29	1.101616
C11	C12	1.363610
C11	H32	1.083239
C12	H33	1.081912
C13	H34	1.083290
C13	C19	1.365501
C14	H36	1.090010
C14	H35	1.091804
C14	H37	1.090053
C15	H38	1.090064
C15	H40	1.091803
C15	H39	1.090059
C16	H43	1.091904
C16	H41	1.089928
C16	H42	1.089919
C17	H44	1.084767
C17	C21	1.334219
C18	H45	1.082083
C18	C19	1.407262
C19	H46	1.081965
C20	C22	1.205656
C21	H47	1.085101
C21	C22	1.419804

Total SCF energy

	Value	Units
Total Energy	-870.02378750	Eh
Nuclear Repulsion	1656.66611154	Eh
Electronic Energy	-2526.68989904	Eh
One Electron Energy	-4465.29518930	Eh
Two Electron Energy	1938.60529026	Eh
Potential Energy	-1735.91538251	Eh
Kinetic Energy	865.89159501	Eh
Virial Ratio	2.00477218
Dispersion correction	-0.020754003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.83301	-17.00917	-0.17616
y	-16.06373	15.92224	-0.14149
z	-7.91843	8.03457	0.11615
μ [Debye]			0.64575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.0237875	Eh
Final Single Point Energy	-870.04454151
Nuclear Repulsion	1656.66611154	Eh
Dispersion correction	-0.020754003	Eh

Report data

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