terbinafine_CONF17_octanol

Title:	terbinafine_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465875
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_CONF17_octanol
N	2.341149	-1.181732	-0.426928
C	1.844759	-0.770370	0.933675
C	2.255741	0.619927	1.310050
C	1.576788	1.759611	0.784885
C	2.018076	3.053638	1.175885
C	-4.767364	-1.917029	-1.168664
C	1.635256	-2.418283	-0.916250
C	3.289817	0.792095	2.195212
C	0.474343	1.670215	-0.099922
C	3.812041	-1.363462	-0.452357
C	3.090886	3.181119	2.088421
C	3.709448	2.074397	2.594839
C	1.368451	4.197429	0.657030
C	-5.170117	-0.803938	-0.192452
C	-5.589483	-3.179465	-0.886530
C	-5.001186	-1.453789	-2.610495
C	0.207215	-2.137815	-1.226496
C	-0.138478	2.796325	-0.579841
C	0.314961	4.075016	-0.205206
C	-3.345633	-2.212267	-0.977514
C	-0.801175	-2.693717	-0.549262
C	-2.171102	-2.435604	-0.811530
H	2.247164	-1.501334	1.634325
H	0.761920	-0.883610	0.926795
H	2.170470	-2.740618	-1.810109
H	1.753017	-3.180775	-0.146356
H	3.793926	-0.076729	2.601553
H	0.085347	0.705131	-0.400100
H	4.120250	-1.595258	-1.468179
H	4.079485	-2.180684	0.212983
H	4.297315	-0.447372	-0.129549
H	3.408778	4.173158	2.385903
H	4.521943	2.173625	3.302330
H	1.718894	5.177157	0.958702
H	-5.016579	-1.108025	0.843696
H	-6.227260	-0.563518	-0.319659
H	-4.595223	0.106457	-0.367170
H	-5.317055	-3.992314	-1.560783
H	-5.448070	-3.526815	0.137654
H	-6.651256	-2.968422	-1.026305
H	-4.712909	-2.222346	-3.328712
H	-6.059361	-1.232855	-2.761582
H	-4.434184	-0.549634	-2.836089
H	0.006777	-1.459497	-2.049668
H	-0.982810	2.703008	-1.250532
H	-0.176347	4.956663	-0.595742
H	-0.584573	-3.378314	0.266622
H	2.122423	-0.432033	-1.090491

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	H48	1.024795
N1	C10	1.482294
N1	C7	1.505583
N1	C2	1.505610
C2	H23	1.089563
C2	H24	1.088766
C2	C3	1.497828
C3	C4	1.426764
C3	C8	1.372030
C4	C9	1.416425
C4	C5	1.422013
C5	C11	1.414176
C5	C13	1.414030
C6	C16	1.532364
C6	C20	1.464590
C6	C15	1.532718
C6	C14	1.534331
C7	H26	1.089953
C7	H25	1.090568
C7	C17	1.488024
C8	C12	1.407157
C8	H27	1.083556
C9	H28	1.082964
C9	C18	1.368940
C10	H29	1.086562
C10	H31	1.085779
C10	H30	1.087224
C11	C12	1.365252
C11	H32	1.083371
C12	H33	1.081914
C13	H34	1.083367
C13	C19	1.366849
C14	H35	1.090709
C14	H36	1.091574
C14	H37	1.090802
C15	H39	1.090689
C15	H40	1.091530
C15	H38	1.090668
C16	H43	1.090816
C16	H42	1.091501
C16	H41	1.090697
C17	H44	1.085312
C17	C21	1.335861
C18	H45	1.082327
C18	C19	1.407483
C19	H46	1.082221
C20	C22	1.207043
C21	C22	1.418488
C21	H47	1.086856

Solvation input


CPCM Dielectric	-0.09728280Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.50829414	Eh
Nuclear Repulsion	1660.77770893	Eh
Electronic Energy	-2531.28600307	Eh
One Electron Energy	-4452.92490293	Eh
Two Electron Energy	1921.63889986	Eh
Potential Energy	-1736.70217915	Eh
Kinetic Energy	866.19388501	Eh
Virial Ratio	2.00498088

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.24524	18.03367	3.78843
y	-13.46094	11.55935	-1.90159
z	-7.29113	6.68895	-0.60218
μ [Debye]			10.88260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50829414	Eh
Dispersion correction	-0.02118819	Eh
Final Single Point Energy	-870.52948233	Eh
CPCM Dielectric	-0.0972828	Eh
Nuclear Repulsion	1660.77770893	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License