terbinafine_CONF24_octanol

Title:	terbinafine_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465887
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_CONF24_octanol
N	2.234398	-1.245878	-0.263855
C	1.761941	-0.644991	1.033153
C	2.274254	0.745291	1.250543
C	1.692690	1.862031	0.579798
C	2.237606	3.154269	0.812660
C	-4.910322	-2.050584	-0.972033
C	1.488444	-2.511830	-0.584127
C	3.314881	0.941773	2.122760
C	0.591576	1.752222	-0.304554
C	3.698309	-1.478051	-0.271862
C	3.315484	3.306614	1.715077
C	3.838261	2.225529	2.364189
C	1.686347	4.272915	0.147042
C	-5.153322	-2.057203	-2.485164
C	-5.293162	-0.684264	-0.390392
C	-5.741886	-3.151277	-0.304336
C	0.064080	-2.238611	-0.915981
C	0.078529	2.854465	-0.932900
C	0.633581	4.128955	-0.712460
C	-3.489664	-2.296597	-0.711074
C	-0.950731	-2.709523	-0.185999
C	-2.318136	-2.486953	-0.491647
H	2.107425	-1.316138	1.818667
H	0.673646	-0.680964	1.023269
H	2.002069	-2.959746	-1.435514
H	1.597012	-3.175111	0.274043
H	3.744973	0.091741	2.638587
H	0.125140	0.792586	-0.489281
H	3.986375	-1.866558	-1.243942
H	3.947171	-2.197654	0.503124
H	4.217918	-0.542806	-0.091263
H	3.715881	4.298078	1.888786
H	4.656597	2.345828	3.061020
H	2.112448	5.251081	0.333256
H	-4.567642	-1.285449	-2.986067
H	-6.207917	-1.866331	-2.691476
H	-4.893575	-3.020183	-2.926391
H	-5.124963	-0.648273	0.686500
H	-4.717946	0.119873	-0.850765
H	-6.351220	-0.488159	-0.572307
H	-5.490142	-4.136098	-0.699705
H	-5.585060	-3.168783	0.774760
H	-6.803785	-2.977348	-0.487000
H	-0.128543	-1.654453	-1.810059
H	-0.764626	2.745561	-1.602600
H	0.218718	4.991086	-1.216950
H	-0.742589	-3.297353	0.703980
H	2.033127	-0.581430	-1.016801

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	C2	1.505493
N1	H48	1.024172
N1	C10	1.482229
N1	C7	1.503880
C2	H23	1.089417
C2	H24	1.088934
C2	C3	1.497534
C3	C4	1.426613
C3	C8	1.371959
C4	C5	1.421632
C4	C9	1.416541
C5	C11	1.413997
C5	C13	1.413613
C6	C14	1.532533
C6	C20	1.465227
C6	C16	1.532594
C6	C15	1.533526
C7	H25	1.090550
C7	H26	1.090039
C7	C17	1.487813
C8	H27	1.083333
C8	C12	1.407211
C9	H28	1.082861
C9	C18	1.368567
C10	H31	1.085031
C10	H29	1.085753
C10	H30	1.086446
C11	H32	1.083279
C11	C12	1.365059
C12	H33	1.081536
C13	C19	1.366669
C13	H34	1.083073
C14	H36	1.091406
C14	H37	1.090633
C14	H35	1.090655
C15	H39	1.090620
C15	H38	1.090542
C15	H40	1.091346
C16	H42	1.090573
C16	H43	1.091443
C16	H41	1.090671
C17	C21	1.335842
C17	H44	1.085228
C18	C19	1.407480
C18	H45	1.082252
C19	H46	1.081615
C20	C22	1.207005
C21	C22	1.418716
C21	H47	1.086706

Solvation input


CPCM Dielectric	-0.09761202Eh
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	-870.50860105	Eh
Nuclear Repulsion	1653.06938633	Eh
Electronic Energy	-2523.57798738	Eh
One Electron Energy	-4437.50587466	Eh
Two Electron Energy	1913.92788727	Eh
Potential Energy	-1736.71706864	Eh
Kinetic Energy	866.20846759	Eh
Virial Ratio	2.00496432

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.28495	18.92553	3.64058
y	-14.49626	12.48332	-2.01294
z	-5.93557	5.56362	-0.37195
μ [Debye]			10.61612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50860105	Eh
Dispersion correction	-0.02100745	Eh
Final Single Point Energy	-870.5296085	Eh
CPCM Dielectric	-0.09761202	Eh
Nuclear Repulsion	1653.06938633	Eh

Report data

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