terbinafine_CONF203_octanol

Title:	terbinafine_CONF203_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433480
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_CONF203_octanol
N	-2.265598	-1.551258	-0.099352
C	-2.051877	-0.207638	-0.602778
C	-1.859492	0.831089	0.476012
C	-1.780439	2.210345	0.116234
C	-1.585079	3.186285	1.130834
C	4.631838	-2.430677	-0.518007
C	-1.796310	-2.559607	-1.024197
C	-1.726439	0.481650	1.794848
C	-1.874902	2.653903	-1.225937
C	-3.652626	-1.764470	0.260163
C	-1.465402	2.776366	2.479380
C	-1.531750	1.451515	2.799438
C	-1.505465	4.552823	0.775461
C	5.014968	-2.792335	-1.956699
C	5.158697	-3.501579	0.444423
C	5.228543	-1.066923	-0.151792
C	-0.309902	-2.695596	-1.089853
C	-1.789974	3.983796	-1.540338
C	-1.606175	4.946791	-0.530139
C	3.171230	-2.357389	-0.413426
C	0.557219	-2.141093	-0.237777
C	1.967858	-2.284234	-0.343997
H	-2.882268	0.094733	-1.260612
H	-1.161145	-0.202849	-1.237393
H	-2.206355	-3.528712	-0.718332
H	-2.178152	-2.402986	-2.047903
H	-1.770668	-0.562850	2.073698
H	-2.012973	1.937769	-2.024865
H	-4.332125	-1.738505	-0.605237
H	-3.986271	-0.997955	0.960106
H	-3.773001	-2.730530	0.752578
H	-1.316106	3.526085	3.247210
H	-1.434050	1.133271	3.829618
H	-1.358951	5.286707	1.559245
H	4.608487	-3.762797	-2.244662
H	6.101355	-2.840148	-2.053901
H	4.646834	-2.048930	-2.665088
H	4.902238	-3.268054	1.478614
H	4.748614	-4.484689	0.209233
H	6.246485	-3.565485	0.374309
H	4.973584	-0.782348	0.870027
H	6.317069	-1.101157	-0.229704
H	4.868748	-0.283051	-0.819537
H	0.062320	-3.310314	-1.903359
H	-1.864217	4.298287	-2.573493
H	-1.542106	5.995339	-0.790919
H	0.195650	-1.529132	0.583073

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	C2	1.450665
N1	C10	1.448640
N1	C7	1.446491
C2	H23	1.101691
C2	C3	1.509885
C2	H24	1.093692
C3	C8	1.370817
C3	C4	1.427598
C4	C5	1.421280
C4	C9	1.416718
C5	C11	1.414543
C5	C13	1.414233
C6	C20	1.466180
C6	C15	1.533194
C6	C14	1.532129
C6	C16	1.532969
C7	H25	1.095835
C7	H26	1.103770
C7	C17	1.494059
C8	C12	1.409873
C8	H27	1.081986
C9	H28	1.081757
C9	C18	1.369188
C10	H30	1.090314
C10	H31	1.090979
C10	H29	1.100595
C11	H32	1.083481
C11	C12	1.364577
C12	H33	1.082634
C13	C19	1.367459
C13	H34	1.083683
C14	H35	1.090846
C14	H36	1.091774
C14	H37	1.090866
C15	H38	1.090805
C15	H40	1.091917
C15	H39	1.090866
C16	H41	1.090918
C16	H43	1.090775
C16	H42	1.091848
C17	H44	1.085458
C17	C21	1.336191
C18	C19	1.407709
C18	H45	1.082509
C19	H46	1.082388
C20	C22	1.207591
C21	C22	1.421856
C21	H47	1.085828

Solvation input


CPCM Dielectric	-0.01868769Eh
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	-870.04373422	Eh
Nuclear Repulsion	1632.01237296	Eh
Electronic Energy	-2502.05610718	Eh
One Electron Energy	-4416.73386619	Eh
Two Electron Energy	1914.67775901	Eh
Potential Energy	-1735.89323396	Eh
Kinetic Energy	865.84949974	Eh
Virial Ratio	2.00484407
Dispersion correction	-0.019533629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.97369	-15.27936	-0.30567
y	-15.88072	15.67342	-0.20730
z	-4.99765	4.40666	-0.59099
μ [Debye]			1.77138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04373422	Eh
Final Single Point Energy	-870.06326785
CPCM Dielectric	-0.01868769	Eh
Nuclear Repulsion	1632.01237296	Eh
Dispersion correction	-0.019533629	Eh

Report data

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