terbinafine_CONF62_octanol

Title:	terbinafine_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433446
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_CONF62_octanol
N	-1.234533	-0.606862	0.371466
C	-2.660186	-0.345213	0.258793
C	-3.062528	0.992445	0.819846
C	-2.606770	2.209245	0.231061
C	-3.022656	3.447908	0.791269
C	5.407523	-3.086053	-1.066902
C	-0.855125	-1.788089	-0.383818
C	-3.896501	1.049491	1.906713
C	-1.765237	2.239810	-0.908078
C	-0.807420	-0.696900	1.750641
C	-3.881368	3.453072	1.915748
C	-4.312589	2.277401	2.458893
C	-2.578833	4.659025	0.210199
C	6.149563	-2.771569	0.237499
C	5.776195	-2.051722	-2.136324
C	5.784320	-4.490240	-1.551005
C	0.618296	-1.843081	-0.617629
C	-1.358351	3.427864	-1.452568
C	-1.763861	4.652581	-0.887172
C	3.963416	-3.029365	-0.819348
C	1.380907	-2.903773	-0.338947
C	2.776864	-2.964097	-0.604498
H	-3.258852	-1.125950	0.755836
H	-2.927315	-0.386495	-0.801629
H	-1.201065	-2.722792	0.088108
H	-1.348071	-1.733110	-1.360594
H	-4.243552	0.126547	2.356500
H	-1.429499	1.312493	-1.350064
H	-1.307535	-1.505904	2.306544
H	-1.003137	0.237740	2.276639
H	0.267211	-0.874585	1.803409
H	-4.193070	4.402478	2.334737
H	-4.972514	2.279990	3.316939
H	-2.898848	5.596354	0.649868
H	7.228294	-2.810515	0.073096
H	5.902773	-3.491042	1.019316
H	5.901181	-1.775074	0.605219
H	6.850835	-2.077939	-2.327271
H	5.263033	-2.252382	-3.077863
H	5.516526	-1.040761	-1.819372
H	6.860111	-4.547159	-1.728372
H	5.524914	-5.249605	-0.812127
H	5.276889	-4.739984	-2.483873
H	1.066301	-0.961657	-1.066752
H	-0.716435	3.427719	-2.324352
H	-1.430618	5.584733	-1.324962
H	0.933154	-3.782674	0.117607

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	1.453837
N1	C10	1.446602
N1	C7	1.452481
C2	H24	1.094329
C2	H23	1.102272
C2	C3	1.505320
C3	C4	1.426529
C3	C8	1.371147
C4	C9	1.416598
C4	C5	1.421647
C5	C11	1.414873
C5	C13	1.414717
C6	C14	1.533292
C6	C16	1.532342
C6	C20	1.466268
C6	C15	1.532783
C7	C17	1.492870
C7	H26	1.095495
C7	H25	1.102750
C8	H27	1.083780
C8	C12	1.409182
C9	C18	1.368758
C9	H28	1.080735
C10	H30	1.090198
C10	H31	1.090499
C10	H29	1.101649
C11	H32	1.083550
C11	C12	1.364976
C12	H33	1.082474
C13	H34	1.083653
C13	C19	1.366910
C14	H37	1.090832
C14	H35	1.091882
C14	H36	1.090772
C15	H40	1.090839
C15	H38	1.091787
C15	H39	1.090915
C16	H42	1.090810
C16	H41	1.091799
C16	H43	1.090917
C17	H44	1.085969
C17	C21	1.335779
C18	C19	1.408561
C18	H45	1.082619
C19	H46	1.082413
C20	C22	1.207612
C21	C22	1.422270
C21	H47	1.086918

Solvation input


CPCM Dielectric	-0.01860360Eh
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	-870.04571918	Eh
Nuclear Repulsion	1588.90821462	Eh
Electronic Energy	-2458.95393380	Eh
One Electron Energy	-4330.37282916	Eh
Two Electron Energy	1871.41889536	Eh
Potential Energy	-1735.90327065	Eh
Kinetic Energy	865.85755147	Eh
Virial Ratio	2.00483702
Dispersion correction	-0.019308205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.06796	-24.11396	-0.04600
y	-17.19753	16.90536	-0.29218
z	-2.61423	2.67516	0.06092
μ [Debye]			0.76759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04571918	Eh
Final Single Point Energy	-870.06502739
CPCM Dielectric	-0.0186036	Eh
Nuclear Repulsion	1588.90821462	Eh
Dispersion correction	-0.019308205	Eh

Report data

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