terbinafine_CONF135_octanol

Title:	terbinafine_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465859
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_CONF135_octanol
N	2.874091	-1.727094	0.021932
C	2.379949	-0.983186	1.230542
C	2.420458	0.508124	1.046416
C	1.241892	1.310526	1.046616
C	1.375079	2.709219	0.814153
C	-4.282750	-1.497231	-1.103784
C	2.130463	-1.424174	-1.249882
C	3.647425	1.104001	0.881562
C	-0.060103	0.800772	1.278952
C	2.952873	-3.181954	0.303664
C	2.656135	3.270716	0.617855
C	3.773255	2.486013	0.661216
C	0.220857	3.527525	0.786529
C	-4.591005	-1.755002	0.376398
C	-4.685144	-2.717880	-1.939018
C	-5.044361	-0.257809	-1.584750
C	0.683825	-1.760276	-1.177641
C	-1.155944	1.618660	1.253274
C	-1.020061	2.996601	0.995713
C	-2.843222	-1.270755	-1.245799
C	-0.258569	-0.839168	-1.394271
C	-1.651862	-1.099885	-1.335734
H	3.037137	-1.286048	2.045239
H	1.390865	-1.372559	1.452273
H	2.284359	-0.368658	-1.468211
H	2.636994	-2.003003	-2.024142
H	4.549115	0.501715	0.922211
H	-0.210712	-0.248824	1.486037
H	3.340120	-3.691337	-0.574246
H	1.967523	-3.564117	0.552746
H	3.623742	-3.339503	1.143782
H	2.739299	4.336715	0.442891
H	4.755768	2.919237	0.528233
H	0.340615	4.587849	0.598444
H	-4.056733	-2.630381	0.748058
H	-5.660074	-1.931440	0.509127
H	-4.312641	-0.900726	0.995489
H	-4.468883	-2.566134	-2.997240
H	-4.158547	-3.615307	-1.611236
H	-5.756538	-2.900770	-1.837787
H	-4.773358	0.626037	-1.005358
H	-4.842743	-0.048052	-2.635996
H	-6.118806	-0.415326	-1.473707
H	0.402381	-2.788799	-0.980078
H	-2.138358	1.200535	1.431689
H	-1.897460	3.629661	0.972362
H	0.031072	0.184703	-1.612600
H	3.834157	-1.418154	-0.150688

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	1.023215
N1	C10	1.483980
N1	C7	1.504079
N1	C2	1.502769
C2	H23	1.089657
C2	C3	1.503180
C2	H24	1.085847
C3	C8	1.373934
C3	C4	1.425786
C4	C5	1.424121
C4	C9	1.417399
C5	C11	1.412415
C5	C13	1.415138
C6	C20	1.464138
C6	C14	1.533755
C6	C15	1.532815
C6	C16	1.532171
C7	H26	1.091373
C7	C17	1.486925
C7	H25	1.088791
C8	H27	1.085102
C8	C12	1.405113
C9	H28	1.080379
C9	C18	1.367650
C10	H31	1.086593
C10	H30	1.085820
C10	H29	1.086350
C11	H32	1.083459
C11	C12	1.365868
C12	H33	1.081989
C13	H34	1.083515
C13	C19	1.365839
C14	H37	1.091122
C14	H36	1.091630
C14	H35	1.090810
C15	H39	1.090927
C15	H38	1.090701
C15	H40	1.091596
C16	H43	1.091593
C16	H41	1.091019
C16	H42	1.090764
C17	H44	1.084482
C17	C21	1.335468
C18	C19	1.408376
C18	H45	1.082496
C19	H46	1.082192
C20	C22	1.206907
C21	C22	1.418684
C21	H47	1.086219

Solvation input


CPCM Dielectric	-0.09975608Eh
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	-870.50382551	Eh
Nuclear Repulsion	1726.66520535	Eh
Electronic Energy	-2597.16903086	Eh
One Electron Energy	-4585.09691524	Eh
Two Electron Energy	1987.92788437	Eh
Potential Energy	-1736.71455107	Eh
Kinetic Energy	866.21072556	Eh
Virial Ratio	2.00495618

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.72501	17.31053	4.58552
y	-16.15047	13.20525	-2.94521
z	-4.16790	4.29922	0.13132
μ [Debye]			13.85653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50382551	Eh
Dispersion correction	-0.02386422	Eh
Final Single Point Energy	-870.52768973	Eh
CPCM Dielectric	-0.09975608	Eh
Nuclear Repulsion	1726.66520535	Eh

Report data

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