terbinafine_CONF3_octanol

Title:	terbinafine_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466920
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_CONF3_octanol
N	3.258109	-1.058925	-0.792172
C	3.468666	-0.105579	0.357852
C	2.195966	0.439861	0.921787
C	1.402970	1.379029	0.200575
C	0.139548	1.751890	0.733807
C	-4.028919	-0.864569	-0.290132
C	2.258836	-2.145999	-0.517031
C	1.770501	-0.018218	2.141531
C	1.804153	1.954065	-1.029967
C	4.563566	-1.627562	-1.212389
C	-0.273020	1.229098	1.981090
C	0.535082	0.380616	2.682566
C	-0.686261	2.643222	0.010986
C	-4.095205	0.662809	-0.166313
C	-4.873048	-1.511589	0.812808
C	-4.548667	-1.296263	-1.665529
C	0.850995	-1.693144	-0.698588
C	0.985461	2.820185	-1.703767
C	-0.278178	3.161653	-1.186479
C	-2.634702	-1.290784	-0.144525
C	-0.121296	-1.985225	0.166847
C	-1.479082	-1.617286	-0.022531
H	4.134606	0.671792	-0.017144
H	4.008387	-0.669922	1.117013
H	2.480457	-2.939080	-1.233871
H	2.453014	-2.531825	0.483482
H	2.382282	-0.724422	2.689841
H	2.779557	1.738803	-1.449137
H	4.423208	-2.202706	-2.123140
H	4.942091	-2.269773	-0.421346
H	5.262044	-0.816115	-1.397689
H	-1.238901	1.519833	2.376322
H	0.222625	-0.005804	3.643575
H	-1.648663	2.915620	0.427148
H	-3.500704	1.150427	-0.939890
H	-3.732509	0.998526	0.806222
H	-5.128192	0.999421	-0.273523
H	-4.523126	-1.221657	1.804431
H	-5.913922	-1.196216	0.718711
H	-4.845090	-2.600210	0.749467
H	-3.960922	-0.853267	-2.470639
H	-4.517963	-2.380481	-1.780831
H	-5.584500	-0.974477	-1.789369
H	0.621387	-1.164949	-1.619301
H	1.315511	3.252421	-2.639506
H	-0.916642	3.843786	-1.732396
H	0.115549	-2.518859	1.082835
H	2.906981	-0.521346	-1.589237

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	1.501992
N1	C10	1.484637
N1	H48	1.023521
N1	C2	1.508562
C2	H24	1.089085
C2	H23	1.090139
C2	C3	1.495090
C3	C8	1.370632
C3	C4	1.425141
C4	C9	1.416280
C4	C5	1.421125
C5	C13	1.413826
C5	C11	1.413944
C6	C20	1.465163
C6	C16	1.532389
C6	C15	1.532209
C6	C14	1.533822
C7	C17	1.489986
C7	H26	1.089767
C7	H25	1.091766
C8	C12	1.406431
C8	H27	1.083348
C9	H28	1.083261
C9	C18	1.369097
C10	H29	1.086259
C10	H31	1.086579
C10	H30	1.086952
C11	H32	1.083356
C11	C12	1.365657
C12	H33	1.081891
C13	H34	1.083332
C13	C19	1.367196
C14	H35	1.090699
C14	H37	1.091725
C14	H36	1.090907
C15	H40	1.090821
C15	H39	1.091665
C15	H38	1.090790
C16	H41	1.090822
C16	H43	1.091711
C16	H42	1.090764
C17	H44	1.086012
C17	C21	1.334031
C18	H45	1.082298
C18	C19	1.407470
C19	H46	1.082112
C20	C22	1.207039
C21	H47	1.086230
C21	C22	1.419446

Solvation input


CPCM Dielectric	-0.10204987Eh
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	-870.50383574	Eh
Nuclear Repulsion	1779.87457860	Eh
Electronic Energy	-2650.37841435	Eh
One Electron Energy	-4691.71905767	Eh
Two Electron Energy	2041.34064333	Eh
Potential Energy	-1736.71511960	Eh
Kinetic Energy	866.21128386	Eh
Virial Ratio	2.00495555

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.11491	12.49727	5.38236
y	-8.29936	6.55299	-1.74637
z	-5.21811	3.95922	-1.25890
μ [Debye]			14.73463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50383574	Eh
Dispersion correction	-0.02595671	Eh
Final Single Point Energy	-870.52979245	Eh
CPCM Dielectric	-0.10204987	Eh
Nuclear Repulsion	1779.8745786	Eh

Report data

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