terbinafine_CONF4_water

Title:	terbinafine_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466959
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H26N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
terbinafine_CONF4_water
N	3.266313	-1.064853	-0.781167
C	3.455962	-0.090325	0.352878
C	2.173185	0.447885	0.900712
C	1.375410	1.372142	0.165679
C	0.102341	1.732531	0.683840
C	-4.005702	-0.851560	-0.253090
C	2.271920	-2.152123	-0.501745
C	1.741953	-0.005424	2.120137
C	1.782822	1.945228	-1.063860
C	4.581958	-1.636314	-1.163981
C	-0.316310	1.213825	1.930797
C	0.496546	0.381887	2.646710
C	-0.727293	2.608925	-0.052526
C	-4.012466	0.680772	-0.307972
C	-4.819645	-1.331770	0.952888
C	-4.603670	-1.420790	-1.543690
C	0.861967	-1.706185	-0.681668
C	0.961837	2.799986	-1.748938
C	-0.311852	3.127993	-1.247094
C	-2.619781	-1.308984	-0.120096
C	-0.106824	-2.011064	0.183210
C	-1.466083	-1.643679	-0.001310
H	4.114495	0.687515	-0.031024
H	3.996462	-0.635126	1.124622
H	2.494036	-2.945368	-1.217606
H	2.469300	-2.534525	0.499163
H	2.356767	-0.702248	2.676132
H	2.762841	1.734216	-1.472836
H	4.944015	-2.261481	-0.352587
H	5.280323	-0.825771	-1.349628
H	4.460043	-2.228552	-2.065552
H	-1.291110	1.493432	2.311280
H	0.179840	-0.002067	3.606841
H	-1.698140	2.867684	0.351776
H	-5.037322	1.043757	-0.404117
H	-3.442093	1.048562	-1.161665
H	-3.584938	1.111042	0.598766
H	-4.417357	-0.937284	1.886414
H	-5.853001	-0.992697	0.861432
H	-4.827155	-2.420311	1.019277
H	-4.617569	-2.511190	-1.527271
H	-5.631311	-1.072414	-1.661204
H	-4.036564	-1.100936	-2.418409
H	0.631959	-1.168138	-1.596155
H	1.297092	3.231489	-2.682716
H	-0.952670	3.798727	-1.803100
H	0.135294	-2.555344	1.090999
H	2.928540	-0.546726	-1.596028

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C7	1.499683
N1	C10	1.484600
N1	H48	1.023008
N1	C2	1.507226
C2	H24	1.088364
C2	H23	1.089074
C2	C3	1.495095
C3	C8	1.370565
C3	C4	1.425121
C4	C9	1.416396
C4	C5	1.420942
C5	C13	1.413716
C5	C11	1.413940
C6	C14	1.533329
C6	C20	1.465504
C6	C16	1.532069
C6	C15	1.532151
C7	C17	1.489698
C7	H26	1.089498
C7	H25	1.091343
C8	C12	1.406530
C8	H27	1.082908
C9	H28	1.082693
C9	C18	1.368926
C10	H31	1.085559
C10	H30	1.085891
C10	H29	1.086407
C11	H32	1.083135
C11	C12	1.365792
C12	H33	1.081469
C13	H34	1.083033
C13	C19	1.367119
C14	H36	1.090590
C14	H35	1.091481
C14	H37	1.090911
C15	H38	1.090379
C15	H39	1.091402
C15	H40	1.090589
C16	H43	1.090435
C16	H42	1.091431
C16	H41	1.090612
C17	H44	1.085672
C17	C21	1.333987
C18	H45	1.081911
C18	C19	1.407736
C19	H46	1.081515
C20	C22	1.207125
C21	H47	1.085791
C21	C22	1.420072

Solvation input


CPCM Dielectric	-0.11627304Eh
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	-870.49644304	Eh
Nuclear Repulsion	1784.27445540	Eh
Electronic Energy	-2654.77089844	Eh
One Electron Energy	-4700.48881855	Eh
Two Electron Energy	2045.71792010	Eh
Potential Energy	-1736.73384187	Eh
Kinetic Energy	866.23739883	Eh
Virial Ratio	2.00491672

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.87612	12.53422	5.65810
y	-8.11345	6.29972	-1.81373
z	-4.88280	3.59088	-1.29192
μ [Debye]			15.45546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.49644304	Eh
Dispersion correction	-0.0262171	Eh
Final Single Point Energy	-870.52266014	Eh
CPCM Dielectric	-0.11627304	Eh
Nuclear Repulsion	1784.2744554	Eh

Report data

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