terbinafine_CONF193_water

Title:	terbinafine_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433400
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_CONF193_water
N	-2.131051	-1.444471	-0.392681
C	-1.920793	-0.324631	0.508816
C	-1.825254	1.014495	-0.179059
C	-1.881475	2.211056	0.597005
C	-1.780907	3.470555	-0.055314
C	4.744590	-2.673149	-0.334543
C	-1.676545	-2.684340	0.203047
C	-1.650570	1.112145	-1.535532
C	-2.026063	2.200596	2.006430
C	-3.529871	-1.532844	-0.768386
C	-1.608996	3.518772	-1.458360
C	-1.540939	2.361488	-2.178643
C	-1.849182	4.658003	0.709626
C	5.084046	-4.025354	-0.971735
C	5.233242	-2.650442	1.118266
C	5.415080	-1.544619	-1.125394
C	-0.194544	-2.862019	0.222604
C	-2.083596	3.367132	2.721296
C	-2.000445	4.611446	2.068054
C	3.292934	-2.476900	-0.358612
C	0.692831	-2.091412	-0.412787
C	2.095839	-2.316651	-0.372250
H	-0.994277	-0.483831	1.067258
H	-2.718091	-0.295622	1.267304
H	-2.059106	-2.821356	1.228062
H	-2.098661	-3.518698	-0.367014
H	-1.598916	0.210040	-2.129088
H	-2.088168	1.260372	2.537251
H	-3.674592	-2.314886	-1.513922
H	-3.865176	-0.594294	-1.209412
H	-4.187887	-1.750807	0.085290
H	-1.529488	4.482566	-1.946195
H	-1.403816	2.393695	-3.251735
H	-1.777648	5.610102	0.197605
H	4.618094	-4.847921	-0.428148
H	6.164164	-4.181133	-0.958622
H	4.749413	-4.070699	-2.008673
H	6.313900	-2.799383	1.150025
H	5.010239	-1.696138	1.596688
H	4.766262	-3.441876	1.705479
H	5.086712	-1.540593	-2.165382
H	5.188001	-0.569063	-0.694055
H	6.498596	-1.674441	-1.114414
H	0.154973	-3.712889	0.798336
H	-2.194441	3.333263	3.797205
H	-2.053224	5.526045	2.643793
H	0.358381	-1.236643	-0.992459

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	C10	1.451090
N1	C2	1.452910
N1	C7	1.448704
C2	C3	1.508495
C2	H24	1.100831
C2	H23	1.093451
C3	C8	1.371156
C3	C4	1.427303
C4	C9	1.416861
C4	C5	1.421961
C5	C11	1.414361
C5	C13	1.414153
C6	C15	1.532955
C6	C20	1.465059
C6	C14	1.532874
C6	C16	1.532508
C7	H25	1.102625
C7	H26	1.095128
C7	C17	1.492742
C8	H27	1.081097
C8	C12	1.409421
C9	C18	1.369361
C9	H28	1.081503
C10	H30	1.089867
C10	H29	1.090118
C10	H31	1.099662
C11	H32	1.083145
C11	C12	1.364824
C12	H33	1.082297
C13	H34	1.083409
C13	C19	1.367616
C14	H37	1.090539
C14	H36	1.091373
C14	H35	1.090511
C15	H40	1.090531
C15	H38	1.091336
C15	H39	1.090557
C16	H43	1.091321
C16	H41	1.090604
C16	H42	1.090563
C17	H44	1.085177
C17	C21	1.336036
C18	C19	1.407820
C18	H45	1.082134
C19	H46	1.082013
C20	C22	1.207850
C21	C22	1.421551
C21	H47	1.085590

Solvation input


CPCM Dielectric	-0.02169715Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.02909835	Eh
Nuclear Repulsion	1622.84113807	Eh
Electronic Energy	-2492.87023642	Eh
One Electron Energy	-4398.44285234	Eh
Two Electron Energy	1905.57261592	Eh
Potential Energy	-1735.89874398	Eh
Kinetic Energy	865.86964563	Eh
Virial Ratio	2.00480379
Dispersion correction	-0.019390400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.71719	-16.04919	-0.33199
y	-17.66764	17.23096	-0.43668
z	-0.55458	1.09040	0.53582
μ [Debye]			1.94910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02909835	Eh
Final Single Point Energy	-870.04848875
CPCM Dielectric	-0.02169715	Eh
Nuclear Repulsion	1622.84113807	Eh
Dispersion correction	-0.019390400	Eh

Report data

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