terbinafine_CONF42_octanol

Title:	terbinafine_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433454
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_CONF42_octanol
N	-1.964967	-1.103272	0.959892
C	-1.967115	-0.521309	-0.373292
C	-2.486095	0.890639	-0.412161
C	-1.791943	1.952457	0.240341
C	-2.312125	3.273126	0.161306
C	4.865904	-2.336538	-0.967871
C	-1.265648	-2.378266	0.971283
C	-3.633935	1.174057	-1.107226
C	-0.587339	1.749612	0.957231
C	-3.304357	-1.238078	1.490209
C	-3.501195	3.513057	-0.567073
C	-4.145947	2.484360	-1.191152
C	-1.626944	4.330172	0.805552
C	5.581444	-1.996878	0.344366
C	5.025448	-1.177360	-1.959025
C	5.458957	-3.615531	-1.568754
C	0.197923	-2.210796	0.727396
C	0.056695	2.793354	1.564498
C	-0.469418	4.098073	1.495102
C	3.439164	-2.539791	-0.698574
C	0.868171	-2.843420	-0.240060
C	2.261657	-2.682143	-0.472555
H	-2.558553	-1.132719	-1.074812
H	-0.942086	-0.533480	-0.754480
H	-1.400302	-2.819074	1.964333
H	-1.688507	-3.097766	0.250272
H	-4.163336	0.370283	-1.605557
H	-0.170675	0.755405	1.030976
H	-3.263499	-1.653942	2.497446
H	-3.952898	-1.889143	0.883824
H	-3.790351	-0.265068	1.561864
H	-3.888442	4.523473	-0.624256
H	-5.053909	2.667103	-1.751524
H	-2.034544	5.332151	0.740080
H	5.176422	-1.089399	0.794332
H	6.645205	-1.834679	0.159619
H	5.486837	-2.805179	1.070840
H	4.526649	-1.392069	-2.905211
H	4.608011	-0.251921	-1.559961
H	6.083470	-1.006565	-2.167919
H	5.361970	-4.459516	-0.884560
H	4.965907	-3.881348	-2.504933
H	6.521083	-3.472850	-1.777448
H	0.725544	-1.534383	1.393554
H	0.976765	2.615224	2.106467
H	0.046312	4.913599	1.985702
H	0.336646	-3.513999	-0.910553

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	1.454231
N1	C10	1.446850
N1	C2	1.454670
C2	H24	1.093680
C2	H23	1.102611
C2	C3	1.504808
C3	C4	1.426556
C3	C8	1.371487
C4	C9	1.416386
C4	C5	1.421620
C5	C13	1.414875
C5	C11	1.414917
C6	C14	1.532753
C6	C16	1.532513
C6	C20	1.466090
C6	C15	1.533471
C7	H25	1.094802
C7	H26	1.102881
C7	C17	1.493174
C8	H27	1.083814
C8	C12	1.409288
C9	C18	1.368558
C9	H28	1.080507
C10	H29	1.090476
C10	H31	1.089988
C10	H30	1.100997
C11	H32	1.083592
C11	C12	1.365063
C12	H33	1.082500
C13	C19	1.367193
C13	H34	1.083691
C14	H35	1.090885
C14	H36	1.091800
C14	H37	1.090901
C15	H40	1.091887
C15	H39	1.090845
C15	H38	1.090948
C16	H41	1.090797
C16	H42	1.090957
C16	H43	1.091798
C17	C21	1.336195
C17	H44	1.086133
C18	C19	1.408511
C18	H45	1.082585
C19	H46	1.082473
C20	C22	1.207423
C21	C22	1.421924
C21	H47	1.087086

Solvation input


CPCM Dielectric	-0.01848033Eh
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	-870.04571185	Eh
Nuclear Repulsion	1628.83228833	Eh
Electronic Energy	-2498.87800018	Eh
One Electron Energy	-4410.26570813	Eh
Two Electron Energy	1911.38770796	Eh
Potential Energy	-1735.90308502	Eh
Kinetic Energy	865.85737317	Eh
Virial Ratio	2.00483722
Dispersion correction	-0.019903612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.46460	-17.50615	-0.04155
y	-14.63700	14.35810	-0.27891
z	-2.08736	1.94810	-0.13926
μ [Debye]			0.79939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04571185	Eh
Final Single Point Energy	-870.06561546
CPCM Dielectric	-0.01848033	Eh
Nuclear Repulsion	1628.83228833	Eh
Dispersion correction	-0.019903612	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License