terbinafine_CONF212_octanol

Title:	terbinafine_CONF212_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433476
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_CONF212_octanol
N	-1.807293	-1.113935	-0.105200
C	-1.200050	0.153767	-0.479001
C	-1.544487	1.251984	0.498452
C	-2.241057	2.440158	0.131223
C	-2.502216	3.423016	1.130357
C	5.137750	-3.116425	-0.319626
C	-1.214629	-2.225963	-0.828271
C	-1.152802	1.086610	1.805196
C	-2.696604	2.703328	-1.186810
C	-3.243323	-1.083416	-0.280035
C	-2.077549	3.203730	2.458971
C	-1.414131	2.055241	2.788709
C	-3.187577	4.611343	0.780645
C	5.999303	-3.002140	-1.581567
C	5.333841	-4.496799	0.317585
C	5.533419	-2.022889	0.679805
C	0.212440	-2.438953	-0.445005
C	-3.355346	3.862454	-1.493394
C	-3.603586	4.831862	-0.501546
C	3.728194	-2.942678	-0.682518
C	1.206992	-2.568745	-1.327262
C	2.565598	-2.784584	-0.967074
H	-1.452989	0.428103	-1.512100
H	-0.114326	0.029005	-0.469499
H	-1.780147	-3.125864	-0.563751
H	-1.299578	-2.117409	-1.922299
H	-0.622857	0.184346	2.086339
H	-2.525202	1.982364	-1.973760
H	-3.681437	-2.024130	0.056171
H	-3.554084	-0.923410	-1.323829
H	-3.685219	-0.287933	0.321136
H	-2.282043	3.959378	3.208022
H	-1.084670	1.886031	3.805982
H	-3.374500	5.348790	1.552483
H	5.740895	-3.770846	-2.311298
H	7.054314	-3.121658	-1.326710
H	5.877895	-2.029111	-2.059980
H	4.728577	-4.609635	1.218087
H	5.062898	-5.296413	-0.373358
H	6.380508	-4.634428	0.596755
H	5.406813	-1.027713	0.250969
H	4.931758	-2.077533	1.588251
H	6.581764	-2.135218	0.963784
H	0.423375	-2.503779	0.618468
H	-3.689005	4.037144	-2.508381
H	-4.123463	5.745891	-0.758553
H	0.992917	-2.493081	-2.390361

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	1.454489
N1	C10	1.446956
N1	C7	1.452821
C2	H24	1.092910
C2	C3	1.510011
C2	H23	1.098422
C3	C4	1.425421
C3	C8	1.374171
C4	C5	1.425652
C4	C9	1.419152
C5	C11	1.411964
C5	C13	1.415676
C6	C20	1.465854
C6	C15	1.532946
C6	C14	1.532263
C6	C16	1.533374
C7	H25	1.095264
C7	H26	1.102677
C7	C17	1.492911
C8	H27	1.083496
C8	C12	1.404933
C9	C18	1.368031
C9	H28	1.080952
C10	H31	1.090629
C10	H29	1.090835
C10	H30	1.100763
C11	C12	1.366703
C11	H32	1.083466
C12	H33	1.082599
C13	H34	1.083745
C13	C19	1.365908
C14	H35	1.090959
C14	H36	1.091918
C14	H37	1.091057
C15	H40	1.091966
C15	H38	1.090862
C15	H39	1.090961
C16	H42	1.090989
C16	H43	1.091920
C16	H41	1.091011
C17	H44	1.086127
C17	C21	1.335798
C18	C19	1.408949
C18	H45	1.082610
C19	H46	1.082485
C20	C22	1.207309
C21	C22	1.422017
C21	H47	1.087075

Solvation input


CPCM Dielectric	-0.01870632Eh
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	-870.04342355	Eh
Nuclear Repulsion	1595.88276663	Eh
Electronic Energy	-2465.92619018	Eh
One Electron Energy	-4344.24031880	Eh
Two Electron Energy	1878.31412863	Eh
Potential Energy	-1735.89438313	Eh
Kinetic Energy	865.85095958	Eh
Virial Ratio	2.00484202
Dispersion correction	-0.019275184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.81851	-18.77831	0.04019
y	-17.51479	17.43318	-0.08161
z	-3.13029	2.83118	-0.29911
μ [Debye]			0.79466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04342355	Eh
Final Single Point Energy	-870.06269873
CPCM Dielectric	-0.01870632	Eh
Nuclear Repulsion	1595.88276663	Eh
Dispersion correction	-0.019275184	Eh

Report data

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