terbinafine_CONF51_octanol

Title:	terbinafine_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433451
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_CONF51_octanol
N	-1.505431	-0.397910	-1.057301
C	-1.060072	0.963318	-1.305424
C	-1.293065	1.882411	-0.137135
C	-2.613257	2.209131	0.292495
C	-2.785466	3.084561	1.398651
C	5.127253	-3.317685	-0.522715
C	-0.877354	-1.043592	0.084535
C	-0.222498	2.425031	0.526176
C	-3.770957	1.707053	-0.351414
C	-1.439681	-1.198413	-2.258917
C	-1.648276	3.612948	2.054238
C	-0.393174	3.291275	1.624616
C	-4.092739	3.420126	1.823374
C	5.805522	-3.210728	0.848012
C	5.748929	-2.302753	-1.488093
C	5.301509	-4.736206	-1.076517
C	0.597226	-1.287837	-0.043409
C	-5.022835	2.055419	0.078125
C	-5.189112	2.917237	1.180115
C	3.697174	-3.027486	-0.375629
C	1.130472	-2.510301	-0.132770
C	2.522634	-2.769934	-0.263876
H	-1.613415	1.331420	-2.175250
H	0.002700	1.016350	-1.587497
H	-1.064030	-0.431702	0.971685
H	-1.388161	-1.995430	0.254479
H	0.782234	2.182062	0.199877
H	-3.667125	1.032132	-1.189276
H	-1.815598	-2.203370	-2.058664
H	-0.430214	-1.301493	-2.682917
H	-2.074813	-0.758555	-3.030446
H	-1.789032	4.278034	2.897940
H	0.477189	3.697641	2.123813
H	-4.211561	4.087296	2.668999
H	5.697888	-2.210090	1.268822
H	6.872402	-3.423413	0.754725
H	5.382693	-3.922710	1.558105
H	5.636545	-1.282262	-1.119349
H	6.816079	-2.503154	-1.603148
H	5.288807	-2.358087	-2.475563
H	4.871536	-5.480133	-0.404344
H	4.823968	-4.845632	-2.051093
H	6.362578	-4.964579	-1.194966
H	1.253054	-0.422354	-0.073019
H	-5.894126	1.661768	-0.429600
H	-6.185279	3.179956	1.512425
H	0.476995	-3.379202	-0.108459

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	1.453565
N1	C7	1.454364
N1	C10	1.445340
C2	H23	1.094662
C2	C3	1.504632
C2	H24	1.100846
C3	C4	1.426266
C3	C8	1.371325
C4	C5	1.421131
C4	C9	1.416676
C5	C13	1.414905
C5	C11	1.414987
C6	C20	1.466621
C6	C16	1.532731
C6	C14	1.533095
C6	C15	1.532489
C7	H26	1.093527
C7	H25	1.093752
C7	C17	1.500137
C8	C12	1.409283
C8	H27	1.083970
C9	C18	1.368598
C9	H28	1.080885
C10	H30	1.099739
C10	H31	1.091845
C10	H29	1.091491
C11	C12	1.365038
C11	H32	1.083506
C12	H33	1.082526
C13	H34	1.083659
C13	C19	1.367009
C14	H37	1.090841
C14	H36	1.091866
C14	H35	1.090845
C15	H38	1.090873
C15	H39	1.091882
C15	H40	1.090812
C16	H43	1.091811
C16	H42	1.090788
C16	H41	1.090927
C17	C21	1.336696
C17	H44	1.086300
C18	H45	1.082540
C18	C19	1.408815
C19	H46	1.082497
C20	C22	1.207628
C21	C22	1.422221
C21	H47	1.087480

Solvation input


CPCM Dielectric	-0.01860553Eh
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	-870.04385048	Eh
Nuclear Repulsion	1612.29424131	Eh
Electronic Energy	-2482.33809179	Eh
One Electron Energy	-4377.04624532	Eh
Two Electron Energy	1894.70815353	Eh
Potential Energy	-1735.90110342	Eh
Kinetic Energy	865.85725294	Eh
Virial Ratio	2.00483521
Dispersion correction	-0.020108043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.24381	-22.73556	0.50825
y	-17.94235	17.89274	-0.04962
z	-7.53625	7.32534	-0.21090
μ [Debye]			1.40436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04385048	Eh
Final Single Point Energy	-870.06395852
CPCM Dielectric	-0.01860553	Eh
Nuclear Repulsion	1612.29424131	Eh
Dispersion correction	-0.020108043	Eh

Report data

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