terbinafine_CONF58_octanol

Title:	terbinafine_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466932
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_CONF58_octanol
N	2.163092	-1.206462	-0.548616
C	3.320659	-0.372388	-0.068707
C	2.894421	0.725047	0.857412
C	2.124292	1.831804	0.393002
C	1.666257	2.786859	1.340739
C	-4.800419	-2.094820	-1.214752
C	1.379976	-1.839393	0.568328
C	3.228847	0.638737	2.184964
C	1.788911	2.029333	-0.968829
C	2.620582	-2.208905	-1.541264
C	2.029438	2.651897	2.701005
C	2.811145	1.611155	3.112354
C	0.859152	3.864019	0.908891
C	-4.870318	-3.423029	-1.974755
C	-5.180928	-0.938057	-2.146559
C	-5.753255	-2.129134	-0.014394
C	0.033080	-2.268739	0.087041
C	1.009361	3.085384	-1.357413
C	0.527591	4.007293	-0.409510
C	-3.434488	-1.886164	-0.728792
C	-1.006059	-1.430047	0.152534
C	-2.310724	-1.714428	-0.323024
H	3.812775	0.005553	-0.965315
H	4.009631	-1.054765	0.427867
H	1.979187	-2.666845	0.946678
H	1.280675	-1.095288	1.355906
H	3.817988	-0.201603	2.532044
H	2.167476	1.362641	-1.734030
H	3.325337	-2.883663	-1.062308
H	3.101689	-1.694823	-2.368757
H	1.766353	-2.767569	-1.913516
H	1.681568	3.391960	3.411321
H	3.098373	1.516049	4.150897
H	0.508555	4.578651	1.643524
H	-5.885838	-3.589523	-2.338243
H	-4.600972	-4.262924	-1.333358
H	-4.200933	-3.425489	-2.835885
H	-4.511222	-0.880353	-3.005464
H	-6.195811	-1.082844	-2.520771
H	-5.148547	0.019974	-1.626356
H	-6.777580	-2.283990	-0.358292
H	-5.501835	-2.939644	0.670600
H	-5.723470	-1.192467	0.543522
H	-0.079102	-3.260204	-0.333972
H	0.766577	3.216417	-2.403843
H	-0.093498	4.833246	-0.729630
H	-0.862283	-0.443164	0.587189
H	1.512790	-0.585241	-1.037412

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	C2	1.505308
N1	C7	1.503807
N1	C10	1.483084
N1	H48	1.023587
C2	H24	1.089452
C2	C3	1.497911
C2	H23	1.090378
C3	C4	1.426074
C3	C8	1.371745
C4	C5	1.421313
C4	C9	1.416362
C5	C11	1.414369
C5	C13	1.413572
C6	C14	1.531871
C6	C20	1.464740
C6	C16	1.532949
C6	C15	1.533347
C7	H25	1.089440
C7	H26	1.088040
C7	C17	1.493353
C8	H27	1.083385
C8	C12	1.407169
C9	C18	1.368919
C9	H28	1.083200
C10	H30	1.086503
C10	H29	1.086912
C10	H31	1.086455
C11	C12	1.365071
C11	H32	1.083169
C12	H33	1.081719
C13	H34	1.083191
C13	C19	1.366983
C14	H36	1.090578
C14	H35	1.091387
C14	H37	1.090700
C15	H40	1.090634
C15	H39	1.091323
C15	H38	1.090667
C16	H41	1.091553
C16	H42	1.090576
C16	H43	1.090643
C17	C21	1.336975
C17	H44	1.082977
C18	H45	1.082187
C18	C19	1.407316
C19	H46	1.081863
C20	C22	1.207057
C21	H47	1.087904
C21	C22	1.417455

Solvation input


CPCM Dielectric	-0.09507485Eh
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	-870.50585771	Eh
Nuclear Repulsion	1666.32032420	Eh
Electronic Energy	-2536.82618191	Eh
One Electron Energy	-4463.95142459	Eh
Two Electron Energy	1927.12524268	Eh
Potential Energy	-1736.71800078	Eh
Kinetic Energy	866.21214307	Eh
Virial Ratio	2.00495689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.75883	19.17449	3.41566
y	-16.37820	14.45847	-1.91973
z	-9.71838	8.81972	-0.89865
μ [Debye]			10.21780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50585771	Eh
Dispersion correction	-0.02126282	Eh
Final Single Point Energy	-870.52712054	Eh
CPCM Dielectric	-0.09507485	Eh
Nuclear Repulsion	1666.3203242	Eh

Report data

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