terbinafine_CONF241_octanol

Title:	terbinafine_CONF241_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433470
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_CONF241_octanol
N	-1.985749	-1.354331	0.198915
C	-2.021131	-0.046798	-0.427363
C	-2.448229	1.065557	0.501837
C	-2.146525	2.425432	0.189320
C	-2.578250	3.454492	1.073159
C	4.935147	-3.027991	-1.276834
C	-0.865088	-1.536132	1.114807
C	-3.172627	0.791218	1.634335
C	-1.438898	2.808193	-0.978395
C	-2.075414	-2.421213	-0.776000
C	-3.312951	3.118003	2.233287
C	-3.607528	1.812252	2.501640
C	-2.271419	4.803146	0.776162
C	5.981491	-3.463787	-0.244634
C	5.342231	-1.686436	-1.895868
C	4.817635	-4.092172	-2.374660
C	0.485321	-1.602151	0.465541
C	-1.160951	4.122849	-1.241298
C	-1.575540	5.133885	-0.353196
C	3.634854	-2.883120	-0.617638
C	1.276480	-2.677385	0.527782
C	2.554094	-2.765773	-0.092137
H	-2.739992	-0.092566	-1.252269
H	-1.062999	0.204314	-0.901189
H	-0.874318	-0.715191	1.837897
H	-1.035316	-2.451781	1.687591
H	-3.413371	-0.237624	1.868188
H	-1.112340	2.058146	-1.685919
H	-1.273672	-2.420806	-1.527080
H	-3.025778	-2.356320	-1.308980
H	-2.048907	-3.388415	-0.270777
H	-3.639479	3.908719	2.898474
H	-4.177066	1.551232	3.384777
H	-2.601101	5.574816	1.462144
H	6.084592	-2.727846	0.554323
H	6.956103	-3.578160	-0.723831
H	5.717875	-4.419933	0.210010
H	6.308553	-1.781626	-2.395432
H	4.613736	-1.351819	-2.636087
H	5.431792	-0.907803	-1.136728
H	5.777424	-4.219508	-2.879828
H	4.525574	-5.058700	-1.960951
H	4.077976	-3.809163	-3.125216
H	0.826403	-0.729864	-0.084254
H	-0.618413	4.387776	-2.140016
H	-1.345155	6.169269	-0.569838
H	0.945008	-3.558053	1.073486

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	1.448011
N1	C2	1.450213
N1	C7	1.458695
C2	H24	1.097991
C2	H23	1.095137
C2	C3	1.511013
C3	C8	1.372066
C3	C4	1.427569
C4	C5	1.423560
C4	C9	1.418027
C5	C13	1.414645
C5	C11	1.413827
C6	C16	1.533464
C6	C20	1.465022
C6	C14	1.533033
C6	C15	1.532544
C7	C17	1.499836
C7	H25	1.094024
C7	H26	1.093377
C8	C12	1.408498
C8	H27	1.082202
C9	C18	1.369194
C9	H28	1.081573
C10	H31	1.091528
C10	H29	1.098595
C10	H30	1.091545
C11	C12	1.365201
C11	H32	1.083663
C12	H33	1.082791
C13	H34	1.083852
C13	C19	1.367145
C14	H35	1.091133
C14	H36	1.092053
C14	H37	1.091059
C15	H40	1.091139
C15	H38	1.091972
C15	H39	1.091145
C16	H41	1.092064
C16	H43	1.091111
C16	H42	1.091160
C17	H44	1.086046
C17	C21	1.336389
C18	C19	1.408120
C18	H45	1.082695
C19	H46	1.082604
C20	C22	1.207462
C21	C22	1.422817
C21	H47	1.087770

Solvation input


CPCM Dielectric	-0.01857675Eh
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	-870.04232887	Eh
Nuclear Repulsion	1598.48242269	Eh
Electronic Energy	-2468.52475156	Eh
One Electron Energy	-4349.32615997	Eh
Two Electron Energy	1880.80140841	Eh
Potential Energy	-1735.87586027	Eh
Kinetic Energy	865.83353140	Eh
Virial Ratio	2.00486098
Dispersion correction	-0.019148185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.99646	-20.58464	0.41181
y	-18.80066	18.70171	-0.09895
z	-9.18447	8.71141	-0.47306
μ [Debye]			1.61393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04232887	Eh
Final Single Point Energy	-870.06147706
CPCM Dielectric	-0.01857675	Eh
Nuclear Repulsion	1598.48242269	Eh
Dispersion correction	-0.019148185	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License