terbinafine_CONF2_octanol

Title:	terbinafine_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433482
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_CONF2_octanol
N	-3.277684	-1.043771	-0.683457
C	-3.456225	-0.054426	0.371631
C	-2.171979	0.529324	0.892143
C	-1.313792	1.306195	0.060231
C	-0.073983	1.764458	0.581389
C	3.901920	-0.825802	-0.206394
C	-2.382544	-2.132064	-0.318224
C	-1.805323	0.290171	2.191012
C	-1.639336	1.634198	-1.278185
C	-4.570347	-1.531833	-1.114850
C	0.272149	1.466833	1.919991
C	-0.583695	0.757505	2.712575
C	0.796809	2.509252	-0.248262
C	4.267776	0.001172	1.032184
C	3.962580	0.059855	-1.455497
C	4.877434	-1.998124	-0.354797
C	-0.942648	-1.781855	-0.520931
C	-0.779989	2.362952	-2.055411
C	0.456028	2.800010	-1.539999
C	2.534359	-1.332175	-0.044385
C	0.038456	-2.062878	0.340524
C	1.394921	-1.696604	0.121700
H	-4.005792	-0.482578	1.226151
H	-4.092087	0.741493	-0.029158
H	-2.551694	-2.501871	0.705790
H	-2.609780	-2.972088	-0.982945
H	-2.457764	-0.295398	2.827861
H	-2.575686	1.296497	-1.699381
H	-4.454573	-2.210163	-1.961098
H	-5.190700	-0.697422	-1.446524
H	-5.127450	-2.065632	-0.329198
H	1.221713	1.815163	2.308265
H	-0.322608	0.538409	3.739914
H	1.740948	2.851215	0.159234
H	4.230802	-0.603577	1.939036
H	3.585772	0.843294	1.160269
H	5.279852	0.399602	0.933331
H	4.970013	0.461187	-1.581352
H	3.709831	-0.503048	-2.354761
H	3.271787	0.900593	-1.378920
H	4.856338	-2.648674	0.520576
H	4.640748	-2.603689	-1.230994
H	5.896901	-1.623728	-0.470907
H	-0.702170	-1.289353	-1.457921
H	-1.048835	2.601946	-3.076708
H	1.130612	3.368935	-2.166707
H	-0.192496	-2.548653	1.284839

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	C7	1.455697
N1	C10	1.447509
N1	C2	1.457358
C2	C3	1.503657
C2	H24	1.094733
C2	H23	1.102516
C3	C4	1.425514
C3	C8	1.370654
C4	C9	1.415953
C4	C5	1.420823
C5	C11	1.414300
C5	C13	1.414679
C6	C15	1.532425
C6	C20	1.467271
C6	C16	1.532315
C6	C14	1.533562
C7	H25	1.101805
C7	C17	1.495673
C7	H26	1.095048
C8	H27	1.083581
C8	C12	1.408121
C9	C18	1.368810
C9	H28	1.080833
C10	H29	1.090720
C10	H30	1.091369
C10	H31	1.101160
C11	H32	1.083403
C11	C12	1.365212
C12	H33	1.082402
C13	H34	1.083693
C13	C19	1.367208
C14	H35	1.090628
C14	H36	1.091194
C14	H37	1.092161
C15	H40	1.090825
C15	H38	1.091709
C15	H39	1.090604
C16	H42	1.091078
C16	H43	1.092230
C16	H41	1.090843
C17	H44	1.085513
C17	C21	1.335531
C18	H45	1.082794
C18	C19	1.408690
C19	H46	1.082360
C20	C22	1.207771
C21	H47	1.086760
C21	C22	1.421984

Solvation input


CPCM Dielectric	-0.02040442Eh
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	-870.04129546	Eh
Nuclear Repulsion	1769.91484894	Eh
Electronic Energy	-2639.95614440	Eh
One Electron Energy	-4693.19136223	Eh
Two Electron Energy	2053.23521783	Eh
Potential Energy	-1735.90576572	Eh
Kinetic Energy	865.86447026	Eh
Virial Ratio	2.00482388
Dispersion correction	-0.025559769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.87517	-9.23744	-0.36228
y	-7.02080	6.91656	-0.10424
z	-3.16434	3.29764	0.13330
μ [Debye]			1.01633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04129546	Eh
Final Single Point Energy	-870.06685523
CPCM Dielectric	-0.02040442	Eh
Nuclear Repulsion	1769.91484894	Eh
Dispersion correction	-0.025559769	Eh

Report data

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