terbinafine_CONF160_octanol

Title:	terbinafine_CONF160_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433500
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_CONF160_octanol
N	-1.750047	-0.778129	-1.289665
C	-1.107295	0.530677	-1.323348
C	-1.250431	1.382421	-0.077216
C	-2.317840	2.312537	0.111370
C	-2.421686	3.008038	1.349899
C	5.081303	-3.143671	-0.439948
C	-1.193128	-1.703002	-0.322204
C	-0.325409	1.230153	0.927868
C	-3.279930	2.602730	-0.888828
C	-3.192876	-0.728177	-1.216040
C	-1.458239	2.789081	2.360475
C	-0.421763	1.926459	2.146739
C	-3.484115	3.920833	1.553100
C	5.177288	-4.628407	-0.808767
C	5.919618	-2.866090	0.812507
C	5.587726	-2.286789	-1.606112
C	0.228470	-2.050076	-0.622086
C	-4.289651	3.499212	-0.667759
C	-4.402388	4.161147	0.570373
C	3.682492	-2.797390	-0.168652
C	1.186160	-2.122751	0.307025
C	2.530660	-2.498333	0.036781
H	-1.478168	1.058155	-2.204015
H	-0.041246	0.372372	-1.503241
H	-1.288843	-1.365206	0.721746
H	-1.781126	-2.625201	-0.391892
H	0.509123	0.555423	0.779240
H	-3.218599	2.119422	-1.853427
H	-3.598366	-1.733790	-1.342863
H	-3.589421	-0.118690	-2.028703
H	-3.592039	-0.332438	-0.271823
H	-1.548700	3.324164	3.298352
H	0.329184	1.770421	2.910698
H	-3.554515	4.432429	2.505801
H	4.824774	-5.264667	0.004124
H	6.215453	-4.894537	-1.017013
H	4.587242	-4.857694	-1.697078
H	6.965910	-3.114979	0.624887
H	5.870968	-1.814877	1.099803
H	5.579281	-3.463400	1.659513
H	5.005347	-2.463174	-2.511441
H	5.532871	-1.223065	-1.371120
H	6.629665	-2.529718	-1.824202
H	0.462911	-2.289834	-1.655069
H	-5.007320	3.703533	-1.451993
H	-5.209757	4.862797	0.735899
H	0.950069	-1.877694	1.339500

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	C10	1.445570
N1	C2	1.458505
N1	C7	1.449665
C2	H23	1.091492
C2	C3	1.516180
C2	H24	1.092649
C3	C4	1.428301
C3	C8	1.374425
C4	C9	1.417824
C4	C5	1.424240
C5	C11	1.413307
C5	C13	1.415359
C6	C20	1.466351
C6	C14	1.532867
C6	C15	1.532471
C6	C16	1.533183
C7	H25	1.101408
C7	H26	1.095924
C7	C17	1.493764
C8	C12	1.407044
C8	H27	1.083418
C9	H28	1.080648
C9	C18	1.368243
C10	H31	1.098857
C10	H30	1.090479
C10	H29	1.091679
C11	C12	1.365314
C11	H32	1.083564
C12	H33	1.082545
C13	H34	1.083663
C13	C19	1.366283
C14	H36	1.091778
C14	H37	1.090790
C14	H35	1.090818
C15	H40	1.090884
C15	H38	1.091730
C15	H39	1.090850
C16	H41	1.090824
C16	H42	1.090752
C16	H43	1.091886
C17	C21	1.336301
C17	H44	1.086048
C18	C19	1.408488
C18	H45	1.082506
C19	H46	1.082385
C20	C22	1.207624
C21	H47	1.087105
C21	C22	1.421891

Solvation input


CPCM Dielectric	-0.01835048Eh
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	-870.04212199	Eh
Nuclear Repulsion	1624.54871797	Eh
Electronic Energy	-2494.59083996	Eh
One Electron Energy	-4401.43318865	Eh
Two Electron Energy	1906.84234869	Eh
Potential Energy	-1735.89229535	Eh
Kinetic Energy	865.85017336	Eh
Virial Ratio	2.00484142
Dispersion correction	-0.020751543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.48194	-18.50846	-0.02653
y	-16.81110	16.83479	0.02369
z	-5.18666	5.29514	0.10848
μ [Debye]			0.29018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04212199	Eh
Final Single Point Energy	-870.06287353
CPCM Dielectric	-0.01835048	Eh
Nuclear Repulsion	1624.54871797	Eh
Dispersion correction	-0.020751543	Eh

Report data

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