terbinafine_CONF8_octanol

Title:	terbinafine_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433435
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_CONF8_octanol
N	-3.271337	-0.958825	-0.732254
C	-3.403766	-0.156919	0.476688
C	-2.107882	0.417314	0.978787
C	-1.360979	1.350498	0.202842
C	-0.102237	1.801885	0.684513
C	3.960322	-0.949771	-0.243468
C	-2.360755	-2.084332	-0.584893
C	-1.621052	0.021340	2.197203
C	-1.820593	1.849703	-1.040264
C	-4.580316	-1.388822	-1.177406
C	0.372181	1.338860	1.933873
C	-0.381269	0.480125	2.682319
C	0.654443	2.710761	-0.092262
C	4.331421	-0.738010	-1.715091
C	4.887713	-1.996470	0.382402
C	4.086329	0.374973	0.519193
C	-0.923851	-1.697127	-0.731340
C	-1.070674	2.736372	-1.764714
C	0.183359	3.169092	-1.291156
C	2.572155	-1.411173	-0.155679
C	0.051910	-2.121240	0.075376
C	1.415703	-1.748551	-0.071945
H	-3.859209	-0.741979	1.292522
H	-4.105868	0.654053	0.257224
H	-2.516151	-2.637018	0.355961
H	-2.590231	-2.789889	-1.390529
H	-2.188641	-0.685105	2.791366
H	-2.774402	1.522659	-1.429294
H	-5.222481	-0.520621	-1.335254
H	-5.093751	-2.054697	-0.466755
H	-4.501958	-1.915250	-2.129555
H	1.335517	1.683027	2.291423
H	-0.022293	0.133481	3.642917
H	1.613384	3.046569	0.284616
H	4.247745	-1.665299	-2.283482
H	5.361790	-0.385708	-1.795668
H	3.684756	0.004754	-2.184561
H	5.924052	-1.656530	0.331850
H	4.641850	-2.168915	1.431178
H	4.821605	-2.951319	-0.140990
H	5.114563	0.739724	0.472102
H	3.437950	1.141343	0.091456
H	3.821035	0.254302	1.570470
H	-0.684185	-1.057575	-1.575037
H	-1.441838	3.107566	-2.711500
H	0.768214	3.866977	-1.876510
H	-0.189681	-2.752376	0.926469

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	C10	1.447924
N1	C7	1.455212
N1	C2	1.456754
C2	C3	1.503716
C2	H24	1.094891
C2	H23	1.102410
C3	C4	1.425057
C3	C8	1.370524
C4	C5	1.421333
C4	C9	1.416250
C5	C11	1.414343
C5	C13	1.414920
C6	C20	1.465471
C6	C14	1.532394
C6	C15	1.532105
C6	C16	1.533778
C7	C17	1.495349
C7	H25	1.102187
C7	H26	1.095226
C8	H27	1.083629
C8	C12	1.408149
C9	C18	1.368718
C9	H28	1.080765
C10	H31	1.090804
C10	H30	1.100922
C10	H29	1.091359
C11	H32	1.083655
C11	C12	1.365754
C12	H33	1.082485
C13	C19	1.367236
C13	H34	1.083684
C14	H37	1.090998
C14	H35	1.090841
C14	H36	1.091911
C15	H40	1.090892
C15	H39	1.090925
C15	H38	1.091839
C16	H41	1.092028
C16	H43	1.090929
C16	H42	1.091182
C17	H44	1.085491
C17	C21	1.335205
C18	H45	1.082567
C18	C19	1.408582
C19	H46	1.082469
C20	C22	1.207566
C21	C22	1.421454
C21	H47	1.086765

Solvation input


CPCM Dielectric	-0.02042656Eh
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	-870.04182510	Eh
Nuclear Repulsion	1759.16249138	Eh
Electronic Energy	-2629.20431648	Eh
One Electron Energy	-4671.68142168	Eh
Two Electron Energy	2042.47710520	Eh
Potential Energy	-1735.91065887	Eh
Kinetic Energy	865.86883377	Eh
Virial Ratio	2.00481943
Dispersion correction	-0.024857090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.19248	-9.51836	-0.32589
y	-7.52649	7.36882	-0.15767
z	-3.46927	3.59219	0.12292
μ [Debye]			0.97179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.0418251	Eh
Final Single Point Energy	-870.06668219
CPCM Dielectric	-0.02042656	Eh
Nuclear Repulsion	1759.16249138	Eh
Dispersion correction	-0.024857090	Eh

Report data

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