terbinafine_CONF255_octanol

Title:	terbinafine_CONF255_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433466
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_CONF255_octanol
N	-0.811165	-0.437696	-0.720880
C	-2.067859	0.138248	-0.283327
C	-1.901878	1.485824	0.383697
C	-2.987745	2.410002	0.447333
C	-2.795051	3.663734	1.093217
C	5.226184	-3.861033	-0.314318
C	-0.883964	-1.870866	-0.907689
C	-0.709731	1.822475	0.973097
C	-4.267207	2.138214	-0.100441
C	-0.324736	0.228396	-1.913665
C	-1.543268	3.967027	1.675538
C	-0.525637	3.059000	1.620370
C	-3.860485	4.592867	1.146388
C	5.177509	-5.115303	0.565026
C	6.253964	-2.872413	0.247421
C	5.611137	-4.250466	-1.745974
C	0.445003	-2.556557	-0.863310
C	-5.279868	3.056372	-0.030129
C	-5.076673	4.301281	0.595379
C	3.906539	-3.221544	-0.330245
C	1.569887	-2.017498	-0.385851
C	2.821910	-2.691108	-0.359156
H	-2.534001	-0.542209	0.436379
H	-2.774621	0.215916	-1.122457
H	-1.505119	-2.303243	-0.114966
H	-1.388462	-2.147078	-1.849198
H	0.114917	1.123067	0.931273
H	-4.462097	1.189537	-0.581400
H	-0.176212	1.292336	-1.728342
H	-1.019912	0.130161	-2.761633
H	0.636117	-0.181723	-2.222636
H	-1.407160	4.924212	2.164610
H	0.433495	3.284571	2.068958
H	-3.694875	5.545468	1.635730
H	4.910348	-4.870313	1.593908
H	6.155622	-5.600567	0.577764
H	4.449988	-5.836459	0.189979
H	7.244562	-3.331121	0.265918
H	6.313156	-1.970561	-0.363372
H	6.003313	-2.573993	1.266327
H	6.595170	-4.723492	-1.753163
H	4.896298	-4.955673	-2.172287
H	5.653622	-3.377257	-2.398347
H	0.458467	-3.574646	-1.240419
H	-6.246499	2.823602	-0.458198
H	-5.884088	5.020785	0.640548
H	1.556325	-1.002576	0.001588

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	1.450182
N1	C7	1.447126
N1	C2	1.449981
C2	C3	1.512756
C2	H23	1.094663
C2	H24	1.099856
C3	C8	1.371838
C3	C4	1.427327
C4	C9	1.418079
C4	C5	1.423426
C5	C11	1.413522
C5	C13	1.414661
C6	C20	1.466514
C6	C14	1.532582
C6	C16	1.532803
C6	C15	1.532727
C7	H26	1.103291
C7	H25	1.095990
C7	C17	1.496093
C8	C12	1.407781
C8	H27	1.082111
C9	C18	1.368737
C9	H28	1.081338
C10	H31	1.089449
C10	H29	1.090125
C10	H30	1.100895
C11	H32	1.083476
C11	C12	1.364965
C12	H33	1.082612
C13	H34	1.083666
C13	C19	1.366655
C14	H36	1.091947
C14	H35	1.090868
C14	H37	1.090877
C15	H40	1.090894
C15	H39	1.090829
C15	H38	1.091806
C16	H43	1.090821
C16	H41	1.091845
C16	H42	1.090896
C17	C21	1.335633
C17	H44	1.085771
C18	C19	1.407958
C18	H45	1.082497
C19	H46	1.082426
C20	C22	1.207733
C21	C22	1.421979
C21	H47	1.086444

Solvation input


CPCM Dielectric	-0.01839940Eh
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	-870.04216611	Eh
Nuclear Repulsion	1581.60425914	Eh
Electronic Energy	-2451.64642525	Eh
One Electron Energy	-4315.69750488	Eh
Two Electron Energy	1864.05107963	Eh
Potential Energy	-1735.88627768	Eh
Kinetic Energy	865.84411156	Eh
Virial Ratio	2.00484851
Dispersion correction	-0.019028247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.93219	-23.28260	-0.35041
y	-20.21168	19.88000	-0.33168
z	-6.64798	6.24081	-0.40717
μ [Debye]			1.60474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04216611	Eh
Final Single Point Energy	-870.06119436
CPCM Dielectric	-0.0183994	Eh
Nuclear Repulsion	1581.60425914	Eh
Dispersion correction	-0.019028247	Eh

Report data

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