terbinafine_CONF34_octanol

Title:	terbinafine_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433459
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_CONF34_octanol
N	-1.886834	-0.854893	-0.456317
C	-3.126213	-0.319333	0.078961
C	-2.940426	0.886824	0.961670
C	-2.318332	2.078079	0.481724
C	-2.175896	3.186657	1.361057
C	4.991844	-2.774301	-1.373833
C	-0.951178	-1.282948	0.566250
C	-3.398121	0.849004	2.254233
C	-1.839993	2.212050	-0.845259
C	-2.152850	-1.901742	-1.417471
C	-2.664750	3.096627	2.685757
C	-3.268212	1.952364	3.120859
C	-1.550184	4.367790	0.897425
C	5.573098	-4.156137	-1.057340
C	5.885136	-1.685855	-0.767715
C	4.902740	-2.582799	-2.892474
C	0.426613	-1.414081	0.006590
C	-1.243493	3.370317	-1.265795
C	-1.088400	4.459130	-0.386028
C	3.644882	-2.672672	-0.803211
C	1.209190	-2.484195	0.170598
C	2.528711	-2.577874	-0.352298
H	-3.691544	-1.078517	0.643748
H	-3.757522	-0.047275	-0.773522
H	-0.922138	-0.517940	1.348663
H	-1.258598	-2.220263	1.059191
H	-3.870154	-0.054326	2.622741
H	-1.932311	1.382019	-1.530422
H	-1.225056	-2.249249	-1.873772
H	-2.787380	-1.521474	-2.219816
H	-2.656516	-2.778296	-0.980190
H	-2.553776	3.948167	3.346452
H	-3.645655	1.882703	4.132962
H	-1.441601	5.202374	1.580115
H	6.575510	-4.246736	-1.480498
H	4.957841	-4.952748	-1.477979
H	5.647310	-4.319221	0.018672
H	5.964450	-1.792954	0.314904
H	6.891211	-1.752095	-1.186781
H	5.498041	-0.688456	-0.980612
H	4.274277	-3.346058	-3.353383
H	4.488018	-1.606260	-3.146034
H	5.897034	-2.651698	-3.338577
H	0.796780	-0.559345	-0.552129
H	-0.883569	3.450302	-2.283705
H	-0.606266	5.365388	-0.729591
H	0.839370	-3.343809	0.723279

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	1.452380
N1	C10	1.445847
N1	C7	1.450630
C2	C3	1.506156
C2	H23	1.102245
C2	H24	1.095123
C3	C4	1.427038
C3	C8	1.371727
C4	C5	1.422132
C4	C9	1.416912
C5	C11	1.414890
C5	C13	1.414760
C6	C20	1.466371
C6	C14	1.532154
C6	C16	1.533259
C6	C15	1.532992
C7	C17	1.492891
C7	H25	1.094646
C7	H26	1.102750
C8	H27	1.083798
C8	C12	1.409014
C9	C18	1.369031
C9	H28	1.080242
C10	H31	1.101472
C10	H29	1.090767
C10	H30	1.091325
C11	H32	1.083491
C11	C12	1.364851
C12	H33	1.082436
C13	C19	1.367055
C13	H34	1.083691
C14	H37	1.090828
C14	H36	1.090902
C14	H35	1.091834
C15	H40	1.090859
C15	H39	1.091875
C15	H38	1.090791
C16	H41	1.090856
C16	H43	1.091959
C16	H42	1.090832
C17	C21	1.335840
C17	H44	1.086169
C18	C19	1.408388
C18	H45	1.082628
C19	H46	1.082494
C20	C22	1.207538
C21	C22	1.422439
C21	H47	1.086812

Solvation input


CPCM Dielectric	-0.01755591Eh
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	-870.04458249	Eh
Nuclear Repulsion	1614.06785016	Eh
Electronic Energy	-2484.11243265	Eh
One Electron Energy	-4380.75418067	Eh
Two Electron Energy	1896.64174802	Eh
Potential Energy	-1735.90169930	Eh
Kinetic Energy	865.85711681	Eh
Virial Ratio	2.00483621
Dispersion correction	-0.019667844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.34062	-19.48143	-0.14081
y	-17.41281	17.16537	-0.24744
z	-9.53452	9.54014	0.00562
μ [Debye]			0.72379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04458249	Eh
Final Single Point Energy	-870.06425033
CPCM Dielectric	-0.01755591	Eh
Nuclear Repulsion	1614.06785016	Eh
Dispersion correction	-0.019667844	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License