terbinafine_CONF178_octanol

Title:	terbinafine_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465880
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_CONF178_octanol
N	2.050013	-1.539864	0.710221
C	1.927951	-0.355329	1.626760
C	2.601408	0.862922	1.060056
C	1.878298	2.006199	0.610075
C	2.609336	3.094909	0.055445
C	-4.953308	-2.361537	-0.844875
C	1.384415	-1.370005	-0.630212
C	3.973166	0.853337	0.982870
C	0.469751	2.132420	0.697849
C	1.628275	-2.785041	1.396140
C	4.018026	3.026816	-0.026319
C	4.689322	1.930386	0.434158
C	1.917264	4.240531	-0.402660
C	-5.508788	-1.432785	-1.930909
C	-5.400152	-1.870411	0.536781
C	-5.452198	-3.791885	-1.075327
C	-0.100635	-1.323012	-0.546787
C	-0.170558	3.255461	0.250450
C	0.556712	4.321768	-0.311821
C	-3.489796	-2.344495	-0.903667
C	-0.865300	-2.331542	-0.975450
C	-2.283577	-2.319021	-0.937131
H	2.411256	-0.653538	2.556740
H	0.871397	-0.223657	1.843152
H	1.791534	-0.457672	-1.066206
H	1.719219	-2.211786	-1.235422
H	4.525521	-0.003286	1.354969
H	-0.123878	1.344413	1.139502
H	1.733352	-3.621776	0.710726
H	0.594377	-2.696113	1.716376
H	2.269279	-2.938094	2.259726
H	4.558543	3.863657	-0.451884
H	5.769065	1.884975	0.385382
H	2.489180	5.057573	-0.825803
H	-6.599873	-1.435048	-1.896631
H	-5.203534	-1.755644	-2.926974
H	-5.170158	-0.405758	-1.788617
H	-5.058535	-0.852167	0.727121
H	-6.489927	-1.877067	0.598511
H	-5.014962	-2.511287	1.330989
H	-5.153085	-4.165605	-2.055446
H	-5.064822	-4.476236	-0.319461
H	-6.542247	-3.817845	-1.023727
H	-0.562633	-0.423827	-0.157848
H	-1.247163	3.326952	0.334421
H	0.036406	5.203164	-0.663164
H	-0.399262	-3.224396	-1.383958
H	3.045931	-1.648081	0.502166

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	H48	1.023157
N1	C7	1.506198
N1	C2	1.502686
N1	C10	1.482840
C2	H24	1.086494
C2	H23	1.089667
C2	C3	1.502942
C3	C8	1.373961
C3	C4	1.425641
C4	C5	1.423840
C4	C9	1.416912
C5	C11	1.412703
C5	C13	1.414664
C6	C20	1.464792
C6	C15	1.532921
C6	C16	1.532284
C6	C14	1.533169
C7	H25	1.090040
C7	H26	1.089481
C7	C17	1.488134
C8	C12	1.404991
C8	H27	1.085061
C9	C18	1.367985
C9	H28	1.080929
C10	H29	1.086719
C10	H30	1.086004
C10	H31	1.086320
C11	H32	1.083313
C11	C12	1.365590
C12	H33	1.081798
C13	C19	1.365999
C13	H34	1.083372
C14	H36	1.090671
C14	H37	1.090734
C14	H35	1.091626
C15	H39	1.091542
C15	H40	1.090807
C15	H38	1.090758
C16	H43	1.091578
C16	H41	1.090765
C16	H42	1.090747
C17	H44	1.083166
C17	C21	1.336262
C18	C19	1.407864
C18	H45	1.082239
C19	H46	1.082136
C20	C22	1.206952
C21	C22	1.418850
C21	H47	1.086857

Solvation input


CPCM Dielectric	-0.09901744Eh
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	-870.50479254	Eh
Nuclear Repulsion	1654.54764796	Eh
Electronic Energy	-2525.05244051	Eh
One Electron Energy	-4440.62135893	Eh
Two Electron Energy	1915.56891842	Eh
Potential Energy	-1736.70906034	Eh
Kinetic Energy	866.20426780	Eh
Virial Ratio	2.00496479

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.59046	22.80205	3.21159
y	-17.64260	15.09991	-2.54269
z	-0.17597	1.41615	1.24018
μ [Debye]			10.87866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50479254	Eh
Dispersion correction	-0.02127793	Eh
Final Single Point Energy	-870.52607047	Eh
CPCM Dielectric	-0.09901744	Eh
Nuclear Repulsion	1654.54764796	Eh

Report data

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