terbinafine_CONF160_water

Title:	terbinafine_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433416
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_CONF160_water
N	-1.754951	-0.785283	-1.325458
C	-1.114463	0.529634	-1.339468
C	-1.257683	1.369248	-0.086357
C	-2.320232	2.304592	0.104419
C	-2.419085	2.998957	1.344335
C	5.080525	-3.139805	-0.431623
C	-1.186948	-1.705764	-0.355187
C	-0.333830	1.209676	0.919024
C	-3.282145	2.601670	-0.894054
C	-3.194687	-0.719952	-1.178114
C	-1.456857	2.773073	2.354429
C	-0.425667	1.904091	2.139414
C	-3.476008	3.917457	1.551016
C	5.172727	-4.624483	-0.800717
C	5.919446	-2.865443	0.820845
C	5.588750	-2.283461	-1.597400
C	0.236721	-2.048406	-0.644307
C	-4.287254	3.502805	-0.669245
C	-4.394955	4.163757	0.570174
C	3.683156	-2.789695	-0.163489
C	1.187684	-2.099482	0.293097
C	2.533059	-2.481220	0.037455
H	-1.485181	1.068473	-2.212494
H	-0.049003	0.374930	-1.522338
H	-1.288638	-1.364780	0.686036
H	-1.768094	-2.631687	-0.422299
H	0.497384	0.531777	0.768150
H	-3.225061	2.120109	-1.859717
H	-3.617485	-1.718771	-1.295147
H	-3.625401	-0.095757	-1.960502
H	-3.535370	-0.332670	-0.209110
H	-1.545182	3.308484	3.292052
H	0.324233	1.741935	2.902634
H	-3.540326	4.427230	2.504908
H	4.819647	-5.258566	0.013326
H	6.210185	-4.891332	-1.009625
H	4.581166	-4.850925	-1.688477
H	6.964518	-3.116688	0.631403
H	5.872408	-1.814508	1.108443
H	5.577283	-3.464035	1.665922
H	5.004252	-2.459304	-2.501258
H	5.534772	-1.220341	-1.360272
H	6.629677	-2.528786	-1.815336
H	0.480859	-2.309908	-1.669347
H	-5.005809	3.711358	-1.451139
H	-5.198522	4.868797	0.737782
H	0.944014	-1.836851	1.319155

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	1.448730
N1	C2	1.462678
N1	C7	1.453045
C2	H23	1.090850
C2	C3	1.515174
C2	H24	1.092053
C3	C4	1.428382
C3	C8	1.374685
C4	C9	1.417914
C4	C5	1.424537
C5	C11	1.413222
C5	C13	1.415431
C6	C20	1.465303
C6	C14	1.532645
C6	C15	1.532233
C6	C16	1.533184
C7	H25	1.100344
C7	H26	1.095248
C7	C17	1.492591
C8	C12	1.407124
C8	H27	1.083156
C9	H28	1.080585
C9	C18	1.368513
C10	H31	1.097734
C10	H30	1.089617
C10	H29	1.090914
C11	C12	1.365545
C11	H32	1.083330
C12	H33	1.082197
C13	H34	1.083474
C13	C19	1.366447
C14	H36	1.091407
C14	H37	1.090568
C14	H35	1.090593
C15	H40	1.090662
C15	H38	1.091416
C15	H39	1.090591
C16	H41	1.090650
C16	H42	1.090581
C16	H43	1.091425
C17	C21	1.336288
C17	H44	1.085677
C18	C19	1.408764
C18	H45	1.082208
C19	H46	1.082078
C20	C22	1.207584
C21	H47	1.086805
C21	C22	1.421658

Solvation input


CPCM Dielectric	-0.02104207Eh
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	-870.03027365	Eh
Nuclear Repulsion	1625.81149400	Eh
Electronic Energy	-2495.84176765	Eh
One Electron Energy	-4404.00751195	Eh
Two Electron Energy	1908.16574430	Eh
Potential Energy	-1735.89754777	Eh
Kinetic Energy	865.86727412	Eh
Virial Ratio	2.00480790
Dispersion correction	-0.020773943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.48565	-18.50364	-0.01799
y	-16.75807	16.79575	0.03768
z	-5.00440	5.16089	0.15649
μ [Debye]			0.41169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03027365	Eh
Final Single Point Energy	-870.05104759
CPCM Dielectric	-0.02104207	Eh
Nuclear Repulsion	1625.811494	Eh
Dispersion correction	-0.020773943	Eh

Report data

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