terbinafine_CONF76_octanol

Title:	terbinafine_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433438
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_CONF76_octanol
N	-2.227565	-1.343346	0.618574
C	-2.288010	-0.434111	-0.516210
C	-2.538814	0.993944	-0.112684
C	-1.535713	1.757360	0.555165
C	-1.816111	3.102415	0.919721
C	4.578646	-1.913415	-1.293173
C	-1.609075	-2.609128	0.248684
C	-3.744782	1.582287	-0.395818
C	-0.254074	1.236508	0.857711
C	-3.531149	-1.534363	1.215781
C	-3.078254	3.661498	0.609519
C	-4.021249	2.917250	-0.038879
C	-0.823517	3.865534	1.578630
C	5.367955	-3.057977	-0.647436
C	4.862672	-0.603605	-0.548478
C	4.978910	-1.772737	-2.765502
C	-0.129181	-2.453843	0.126238
C	0.689523	2.001667	1.487719
C	0.402733	3.329779	1.858737
C	3.144533	-2.203027	-1.205055
C	0.557731	-2.627876	-1.006267
C	1.960174	-2.417444	-1.109116
H	-3.067348	-0.742851	-1.231817
H	-1.341559	-0.494519	-1.059348
H	-1.816512	-3.327435	1.047120
H	-2.032689	-3.036082	-0.674455
H	-4.508302	1.005503	-0.904989
H	-0.009398	0.220163	0.584042
H	-3.449662	-2.182380	2.088900
H	-4.267038	-1.982822	0.530668
H	-3.938869	-0.582754	1.557360
H	-3.280633	4.688761	0.888457
H	-4.985368	3.345370	-0.281499
H	-1.051051	4.888091	1.856066
H	5.102259	-3.181624	0.403314
H	6.438284	-2.849668	-0.701269
H	5.184046	-4.005116	-1.156273
H	4.314854	0.230978	-0.988166
H	4.581086	-0.674813	0.503080
H	5.927909	-0.368794	-0.596535
H	4.784671	-2.691219	-3.321067
H	4.433071	-0.962584	-3.251112
H	6.045505	-1.552898	-2.842890
H	0.396105	-2.158529	1.029514
H	1.664463	1.583204	1.703334
H	1.155501	3.923063	2.361700
H	0.035281	-2.915259	-1.915019

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	1.446539
N1	C2	1.455368
N1	C7	1.456555
C2	C3	1.505017
C2	H23	1.102171
C2	H24	1.092894
C3	C4	1.426548
C3	C8	1.371376
C4	C5	1.421512
C4	C9	1.416128
C5	C11	1.414851
C5	C13	1.414834
C6	C16	1.532238
C6	C20	1.465715
C6	C14	1.532973
C6	C15	1.533246
C7	C17	1.493048
C7	H26	1.101782
C7	H25	1.093844
C8	C12	1.409243
C8	H27	1.083927
C9	C18	1.368486
C9	H28	1.080610
C10	H30	1.100921
C10	H29	1.090368
C10	H31	1.090170
C11	H32	1.083528
C11	C12	1.365124
C12	H33	1.082440
C13	H34	1.083681
C13	C19	1.367180
C14	H35	1.090852
C14	H36	1.091739
C14	H37	1.090784
C15	H39	1.090933
C15	H40	1.091868
C15	H38	1.090852
C16	H43	1.091761
C16	H42	1.090919
C16	H41	1.090867
C17	H44	1.085838
C17	C21	1.335928
C18	H45	1.082640
C18	C19	1.408469
C19	H46	1.082413
C20	C22	1.207429
C21	C22	1.421867
C21	H47	1.086910

Solvation input


CPCM Dielectric	-0.01883495Eh
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	-870.04521142	Eh
Nuclear Repulsion	1651.98520162	Eh
Electronic Energy	-2522.03041304	Eh
One Electron Energy	-4456.65867247	Eh
Two Electron Energy	1934.62825943	Eh
Potential Energy	-1735.90818755	Eh
Kinetic Energy	865.86297612	Eh
Virial Ratio	2.00483014
Dispersion correction	-0.020540131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.34749	-15.45258	-0.10509
y	-13.06779	12.85368	-0.21411
z	-4.26533	4.10345	-0.16188
μ [Debye]			0.73269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04521142	Eh
Final Single Point Energy	-870.06575156
CPCM Dielectric	-0.01883495	Eh
Nuclear Repulsion	1651.98520162	Eh
Dispersion correction	-0.020540131	Eh

Report data

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