terbinafine_CONF39_octanol

Title:	terbinafine_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465895
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_CONF39_octanol
N	2.265224	-1.336536	-0.146176
C	1.972767	-0.744733	1.206368
C	2.349456	0.703087	1.288702
C	1.538138	1.709945	0.685462
C	1.968193	3.063131	0.757674
C	-4.721744	-1.840992	-0.942232
C	1.610869	-2.678696	-0.335590
C	3.493678	1.059554	1.956277
C	0.319258	1.430921	0.019698
C	3.720088	-1.421967	-0.414347
C	3.157682	3.382357	1.452867
C	3.899625	2.403708	2.049366
C	1.194079	4.073159	0.141616
C	-5.299565	-1.563295	-2.333845
C	-5.015300	-0.659482	-0.009356
C	-5.338457	-3.122008	-0.367750
C	0.127454	-2.600561	-0.188465
C	-0.412674	2.432266	-0.559667
C	0.031533	3.766726	-0.509371
C	-3.271881	-2.015914	-1.046034
C	-0.668332	-2.297667	-1.219000
C	-2.075641	-2.162075	-1.113554
H	2.531914	-1.339898	1.927647
H	0.912446	-0.893710	1.403795
H	1.896155	-3.014468	-1.331733
H	2.056814	-3.349603	0.397778
H	4.100998	0.292033	2.420846
H	-0.062912	0.418586	-0.028440
H	4.163137	-0.433017	-0.348271
H	3.869860	-1.816968	-1.415465
H	4.175129	-2.084008	0.318422
H	3.467486	4.418869	1.510218
H	4.803467	2.651846	2.589636
H	1.538178	5.098941	0.195822
H	-5.095316	-2.384911	-3.021356
H	-4.883990	-0.650740	-2.763296
H	-6.382215	-1.441524	-2.268274
H	-6.093948	-0.516634	0.078073
H	-4.616847	-0.833223	0.990985
H	-4.583261	0.266742	-0.390459
H	-6.420476	-3.005655	-0.283970
H	-5.142033	-3.981875	-1.009280
H	-4.945368	-3.342885	0.625291
H	-0.296488	-2.786613	0.791165
H	-1.344071	2.195754	-1.057975
H	-0.553017	4.546486	-0.979789
H	-0.235562	-2.127371	-2.202055
H	1.863593	-0.716352	-0.855859

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	1.505037
N1	C10	1.481838
N1	H48	1.024493
N1	C7	1.505142
C2	H24	1.088785
C2	H23	1.089546
C2	C3	1.498284
C3	C4	1.426849
C3	C8	1.371849
C4	C9	1.416603
C4	C5	1.421715
C5	C11	1.414243
C5	C13	1.413838
C6	C14	1.532181
C6	C16	1.533417
C6	C20	1.464061
C6	C15	1.533753
C7	H25	1.089235
C7	H26	1.089409
C7	C17	1.492739
C8	C12	1.407199
C8	H27	1.083398
C9	H28	1.083140
C9	C18	1.368970
C10	H29	1.085671
C10	H30	1.086598
C10	H31	1.087341
C11	C12	1.365300
C11	H32	1.083340
C12	H33	1.081848
C13	H34	1.083315
C13	C19	1.367186
C14	H36	1.090820
C14	H37	1.091448
C14	H35	1.090615
C15	H39	1.090703
C15	H38	1.091573
C15	H40	1.090774
C16	H43	1.090613
C16	H41	1.091477
C16	H42	1.090649
C17	H44	1.083521
C17	C21	1.336796
C18	C19	1.407350
C18	H45	1.082474
C19	H46	1.082136
C20	C22	1.207026
C21	C22	1.417753
C21	H47	1.087514

Solvation input


CPCM Dielectric	-0.09592965Eh
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	-870.50682956	Eh
Nuclear Repulsion	1673.73021459	Eh
Electronic Energy	-2544.23704415	Eh
One Electron Energy	-4478.73705831	Eh
Two Electron Energy	1934.50001416	Eh
Potential Energy	-1736.70834819	Eh
Kinetic Energy	866.20151862	Eh
Virial Ratio	2.00497033

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.25814	17.92171	3.66357
y	-14.03516	11.90953	-2.12563
z	-4.36964	4.18983	-0.17981
μ [Debye]			10.77565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50682956	Eh
Dispersion correction	-0.02169357	Eh
Final Single Point Energy	-870.52852313	Eh
CPCM Dielectric	-0.09592965	Eh
Nuclear Repulsion	1673.73021459	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License