terbinafine_CONF25_water

Title:	terbinafine_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433380
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_CONF25_water
N	-3.359015	-1.517138	0.158589
C	-3.355890	-0.061779	0.293693
C	-2.053825	0.502457	0.806316
C	-1.218947	1.354217	0.024525
C	0.022071	1.793074	0.568021
C	3.816675	-0.957904	0.056692
C	-2.434644	-1.984453	-0.867229
C	-1.653655	0.163574	2.075649
C	-1.539379	1.763009	-1.294198
C	-4.704971	-1.949728	-0.170504
C	0.398067	1.395201	1.870285
C	-0.430198	0.602644	2.613082
C	0.879888	2.606359	-0.209954
C	3.878412	-1.473756	1.498668
C	4.135188	0.541385	0.033000
C	4.823386	-1.716480	-0.813434
C	-1.001232	-1.902559	-0.461468
C	-0.689646	2.550320	-2.023029
C	0.536088	2.979782	-1.478433
C	2.459689	-1.165104	-0.457511
C	-0.033937	-1.422273	-1.247164
C	1.321260	-1.314816	-0.832141
H	-4.139259	0.194964	1.010730
H	-3.653724	0.414406	-0.648539
H	-2.666786	-3.039505	-1.045919
H	-2.585196	-1.470471	-1.830337
H	-2.288916	-0.470954	2.681033
H	-2.469393	1.451654	-1.747852
H	-5.070121	-1.551732	-1.128605
H	-5.401084	-1.630567	0.605640
H	-4.747646	-3.037698	-0.224985
H	1.347876	1.731041	2.269031
H	-0.149459	0.304387	3.614756
H	1.820652	2.927773	0.220768
H	3.651528	-2.539185	1.549640
H	3.168107	-0.944703	2.135838
H	4.878675	-1.321653	1.908096
H	5.151266	0.710705	0.394354
H	4.062607	0.949198	-0.975825
H	3.452960	1.099567	0.675618
H	5.833792	-1.567701	-0.428465
H	4.617982	-2.787478	-0.815789
H	4.801070	-1.364193	-1.845332
H	-0.748886	-2.285869	0.521591
H	-0.961959	2.845778	-3.027865
H	1.199235	3.602408	-2.064465
H	-0.280111	-1.029240	-2.229455

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	1.451563
N1	C7	1.457789
N1	C2	1.461620
C2	C3	1.508813
C2	H23	1.092578
C2	H24	1.096931
C3	C4	1.426083
C3	C8	1.373384
C4	C9	1.417328
C4	C5	1.424117
C5	C11	1.412646
C5	C13	1.415107
C6	C20	1.465861
C6	C14	1.532713
C6	C16	1.531674
C6	C15	1.532932
C7	C17	1.491985
C7	H26	1.102007
C7	H25	1.094968
C8	H27	1.082900
C8	C12	1.406579
C9	C18	1.368612
C9	H28	1.080588
C10	H30	1.090338
C10	H31	1.090169
C10	H29	1.099860
C11	H32	1.083478
C11	C12	1.365986
C12	H33	1.082184
C13	H34	1.083451
C13	C19	1.366266
C14	H36	1.091062
C14	H37	1.091464
C14	H35	1.090511
C15	H39	1.090554
C15	H40	1.090853
C15	H38	1.091632
C16	H42	1.090520
C16	H43	1.090604
C16	H41	1.091447
C17	H44	1.084901
C17	C21	1.335535
C18	H45	1.082195
C18	C19	1.408349
C19	H46	1.082063
C20	C22	1.207800
C21	C22	1.421390
C21	H47	1.086265

Solvation input


CPCM Dielectric	-0.02471888Eh
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	-870.02776444	Eh
Nuclear Repulsion	1772.45184406	Eh
Electronic Energy	-2642.47960850	Eh
One Electron Energy	-4698.28600877	Eh
Two Electron Energy	2055.80640027	Eh
Potential Energy	-1735.91539227	Eh
Kinetic Energy	865.88762783	Eh
Virial Ratio	2.00478138
Dispersion correction	-0.025755688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.28084	-8.60856	-0.32772
y	-8.07425	8.20158	0.12733
z	-0.52870	0.34254	-0.18616
μ [Debye]			1.01119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02776444	Eh
Final Single Point Energy	-870.05352013
CPCM Dielectric	-0.02471888	Eh
Nuclear Repulsion	1772.45184406	Eh
Dispersion correction	-0.025755688	Eh

Report data

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