terbinafine_CONF119_octanol

Title:	terbinafine_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433506
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_CONF119_octanol
N	-2.166773	-1.377974	0.550993
C	-2.329597	-0.460778	-0.568106
C	-2.572741	0.958891	-0.131366
C	-1.537242	1.730868	0.474273
C	-1.812385	3.066181	0.877007
C	4.546740	-1.875915	-1.333583
C	-1.686298	-2.679376	0.102369
C	-3.805364	1.530066	-0.319528
C	-0.228685	1.227681	0.674912
C	-3.396093	-1.524289	1.300645
C	-3.103689	3.605822	0.670337
C	-4.078470	2.853793	0.079755
C	-0.785056	3.840074	1.466864
C	4.485403	-0.802054	-2.426140
C	5.060603	-3.191312	-1.929414
C	5.478343	-1.415651	-0.207128
C	-0.320253	-2.605171	-0.519916
C	0.747685	2.003381	1.239272
C	0.468670	3.323717	1.643667
C	3.199976	-2.079658	-0.791698
C	0.782818	-2.371272	0.197437
C	2.083142	-2.231493	-0.358648
H	-3.155344	-0.774295	-1.227837
H	-1.423952	-0.498325	-1.180208
H	-1.650040	-3.334473	0.976717
H	-2.383278	-3.150268	-0.608594
H	-4.593563	0.947533	-0.782513
H	0.007555	0.215624	0.377653
H	-4.232484	-1.914709	0.698990
H	-3.709427	-0.567821	1.719439
H	-3.241626	-2.208051	2.136977
H	-3.303267	4.624795	0.980315
H	-5.064946	3.267776	-0.085391
H	-1.007740	4.855769	1.772443
H	4.118999	0.146504	-2.031060
H	3.829375	-1.103544	-3.243931
H	5.481330	-0.631693	-2.840098
H	6.065132	-3.049827	-2.333280
H	5.109424	-3.978513	-1.175827
H	4.419285	-3.539586	-2.740296
H	5.543378	-2.161211	0.586691
H	6.484703	-1.251364	-0.597576
H	5.133654	-0.480318	0.236193
H	-0.239517	-2.725578	-1.594981
H	1.742900	1.599428	1.376213
H	1.248364	3.926056	2.092132
H	0.707187	-2.258367	1.276461

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	C2	1.456071
N1	C10	1.447278
N1	C7	1.458001
C2	C3	1.505098
C2	H23	1.102450
C2	H24	1.093742
C3	C4	1.426536
C3	C8	1.371497
C4	C5	1.421604
C4	C9	1.416254
C5	C13	1.415008
C5	C11	1.414705
C6	C20	1.465921
C6	C15	1.532755
C6	C16	1.532523
C6	C14	1.533173
C7	C17	1.502938
C7	H26	1.101358
C7	H25	1.093138
C8	C12	1.409350
C8	H27	1.083955
C9	H28	1.080940
C9	C18	1.368763
C10	H31	1.091257
C10	H30	1.090137
C10	H29	1.101801
C11	H32	1.083616
C11	C12	1.365479
C12	H33	1.082493
C13	H34	1.083791
C13	C19	1.367374
C14	H37	1.091904
C14	H35	1.090918
C14	H36	1.090895
C15	H38	1.091881
C15	H39	1.090854
C15	H40	1.090923
C16	H42	1.091879
C16	H41	1.090980
C16	H43	1.090959
C17	H44	1.084795
C17	C21	1.336439
C18	H45	1.082767
C18	C19	1.408784
C19	H46	1.082523
C20	C22	1.207437
C21	C22	1.421130
C21	H47	1.087548

Solvation input


CPCM Dielectric	-0.01857822Eh
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	-870.04213993	Eh
Nuclear Repulsion	1659.24811986	Eh
Electronic Energy	-2529.29025979	Eh
One Electron Energy	-4471.26936966	Eh
Two Electron Energy	1941.97910987	Eh
Potential Energy	-1735.88787109	Eh
Kinetic Energy	865.84573116	Eh
Virial Ratio	2.00484660
Dispersion correction	-0.020847200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.88830	-15.02483	-0.13653
y	-13.29775	13.06303	-0.23472
z	-6.07792	5.72598	-0.35195
μ [Debye]			1.12988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04213993	Eh
Final Single Point Energy	-870.06298713
CPCM Dielectric	-0.01857822	Eh
Nuclear Repulsion	1659.24811986	Eh
Dispersion correction	-0.020847200	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License