terbinafine_CONF169_octanol

Title:	terbinafine_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433497
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_CONF169_octanol
N	-1.047855	-0.338483	-1.230624
C	-2.252667	0.384600	-0.875717
C	-1.987284	1.706694	-0.194196
C	-3.008262	2.337395	0.578824
C	-2.733300	3.581872	1.210887
C	5.335299	-3.724404	-0.634216
C	-0.425895	-0.929390	-0.056485
C	-0.777685	2.337927	-0.336777
C	-4.302164	1.782185	0.743386
C	-1.317312	-1.340002	-2.240983
C	-1.464736	4.183946	1.046511
C	-0.512048	3.575127	0.281700
C	-3.735104	4.202764	1.993340
C	5.513591	-4.035522	-2.124945
C	5.636613	-4.977195	0.195532
C	6.281459	-2.589062	-0.227113
C	0.977394	-1.360006	-0.322687
C	-5.253392	2.409704	1.501577
C	-4.967966	3.630899	2.141223
C	3.950130	-3.307965	-0.394953
C	1.457687	-2.566057	-0.007296
C	2.808806	-2.957329	-0.214767
H	-2.911605	-0.237674	-0.251251
H	-2.816147	0.579434	-1.793835
H	-0.400281	-0.172955	0.734502
H	-1.014819	-1.773072	0.340657
H	-0.003261	1.870101	-0.930260
H	-4.557801	0.848389	0.261523
H	-1.718270	-0.868621	-3.139311
H	-2.034858	-2.108385	-1.913985
H	-0.396099	-1.850696	-2.524208
H	-1.264175	5.131850	1.531555
H	0.458158	4.036468	0.148126
H	-3.507038	5.145858	2.476101
H	4.849757	-4.839221	-2.446143
H	6.540847	-4.349295	-2.320994
H	5.306270	-3.159718	-2.741280
H	6.665374	-5.300432	0.024751
H	5.517271	-4.786197	1.262834
H	4.976640	-5.802139	-0.076005
H	6.084846	-1.682960	-0.801799
H	6.180245	-2.345775	0.831366
H	7.317446	-2.882879	-0.406973
H	1.634017	-0.620020	-0.770642
H	-6.233425	1.963279	1.610992
H	-5.726069	4.114004	2.744033
H	0.798036	-3.308079	0.434865

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	C7	1.454169
N1	C2	1.449269
N1	C10	1.447920
C2	H23	1.100628
C2	C3	1.510904
C2	H24	1.094719
C3	C4	1.427494
C3	C8	1.371829
C4	C5	1.422614
C4	C9	1.417576
C5	C11	1.413778
C5	C13	1.414691
C6	C20	1.466070
C6	C14	1.533250
C6	C15	1.532566
C6	C16	1.532956
C7	C17	1.491816
C7	H25	1.094765
C7	H26	1.102884
C8	C12	1.408453
C8	H27	1.082042
C9	H28	1.081442
C9	C18	1.368747
C10	H29	1.090853
C10	H30	1.101005
C10	H31	1.090715
C11	C12	1.364995
C11	H32	1.083519
C12	H33	1.082579
C13	H34	1.083743
C13	C19	1.367058
C14	H36	1.091853
C14	H37	1.090818
C14	H35	1.090768
C15	H39	1.090805
C15	H38	1.091786
C15	H40	1.090793
C16	H42	1.090784
C16	H41	1.090844
C16	H43	1.091763
C17	C21	1.335931
C17	H44	1.086000
C18	H45	1.082466
C18	C19	1.407811
C19	H46	1.082354
C20	C22	1.207490
C21	C22	1.421851
C21	H47	1.086850

Solvation input


CPCM Dielectric	-0.01821857Eh
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	-870.04457940	Eh
Nuclear Repulsion	1576.27991954	Eh
Electronic Energy	-2446.32449893	Eh
One Electron Energy	-4304.93217782	Eh
Two Electron Energy	1858.60767889	Eh
Potential Energy	-1735.89847870	Eh
Kinetic Energy	865.85389930	Eh
Virial Ratio	2.00483994
Dispersion correction	-0.018752484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.27715	-22.46303	-0.18588
y	-21.08513	20.75189	-0.33324
z	-7.22604	7.18149	-0.04454
μ [Debye]			0.97647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.0445794	Eh
Final Single Point Energy	-870.06333188
CPCM Dielectric	-0.01821857	Eh
Nuclear Repulsion	1576.27991954	Eh
Dispersion correction	-0.018752484	Eh

Report data

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