terbinafine_CONF162_octanol

Title:	terbinafine_CONF162_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466902
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_CONF162_octanol
N	0.872828	-0.429340	-0.145819
C	2.274277	-0.229289	0.360406
C	2.452029	1.102411	1.029267
C	3.045921	2.219572	0.372024
C	3.157316	3.445367	1.086407
C	-5.535233	-3.424639	-0.760334
C	0.683876	-1.851196	-0.603567
C	2.018617	1.227121	2.326571
C	3.530848	2.179684	-0.958385
C	0.486863	0.548007	-1.190841
C	2.684614	3.528395	2.415546
C	2.126948	2.441597	3.025992
C	3.737322	4.570488	0.455513
C	-5.666568	-4.377294	-1.954502
C	-6.241109	-2.099248	-1.071631
C	-6.152180	-4.063738	0.488203
C	-0.737979	-2.133646	-0.950782
C	4.089032	3.284681	-1.540455
C	4.194015	4.495878	-0.829890
C	-4.115410	-3.162236	-0.518707
C	-1.575235	-2.682347	-0.065098
C	-2.944574	-2.944020	-0.323631
H	2.939704	-0.392390	-0.484382
H	2.450680	-1.030986	1.075870
H	1.349552	-1.993023	-1.454675
H	1.022435	-2.486075	0.214066
H	1.585635	0.369250	2.829135
H	3.468859	1.267358	-1.535733
H	1.110681	0.393347	-2.067625
H	0.614487	1.556568	-0.811028
H	-0.558019	0.403247	-1.448865
H	2.774720	4.469292	2.945141
H	1.770832	2.505496	4.045595
H	3.812806	5.496731	1.012479
H	-5.169808	-5.328854	-1.760469
H	-5.231963	-3.946056	-2.857181
H	-6.720265	-4.582011	-2.152362
H	-5.823260	-1.624752	-1.960481
H	-7.302572	-2.278092	-1.252569
H	-6.155992	-1.397465	-0.240842
H	-5.667723	-5.009893	0.732957
H	-6.068800	-3.406651	1.354905
H	-7.211929	-4.262556	0.318456
H	-1.083602	-1.876767	-1.945087
H	4.454668	3.227751	-2.557545
H	4.636210	5.362228	-1.304252
H	-1.209443	-2.945911	0.924240
H	0.240728	-0.288869	0.648594

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	1.503444
N1	H48	1.024878
N1	C7	1.505626
N1	C10	1.481974
C2	C3	1.500798
C2	H24	1.088910
C2	H23	1.087686
C3	C4	1.425737
C3	C8	1.373461
C4	C5	1.423139
C4	C9	1.416592
C5	C11	1.413135
C5	C13	1.414331
C6	C14	1.533244
C6	C20	1.463945
C6	C16	1.532291
C6	C15	1.533567
C7	C17	1.490640
C7	H26	1.089136
C7	H25	1.089782
C8	H27	1.084429
C8	C12	1.405659
C9	H28	1.081440
C9	C18	1.367989
C10	H31	1.085961
C10	H30	1.085238
C10	H29	1.087115
C11	H32	1.083456
C11	C12	1.365564
C12	H33	1.081893
C13	H34	1.083437
C13	C19	1.366161
C14	H36	1.090723
C14	H37	1.091483
C14	H35	1.090819
C15	H40	1.090850
C15	H38	1.090779
C15	H39	1.091525
C16	H42	1.090820
C16	H43	1.091518
C16	H41	1.090785
C17	C21	1.336603
C17	H44	1.083552
C18	C19	1.408163
C18	H45	1.082314
C19	H46	1.082182
C20	C22	1.206868
C21	C22	1.417886
C21	H47	1.087226

Solvation input


CPCM Dielectric	-0.09805613Eh
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	-870.50621374	Eh
Nuclear Repulsion	1599.91085676	Eh
Electronic Energy	-2470.41707049	Eh
One Electron Energy	-4331.20827330	Eh
Two Electron Energy	1860.79120281	Eh
Potential Energy	-1736.71690833	Eh
Kinetic Energy	866.21069459	Eh
Virial Ratio	2.00495898

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.71332	25.96592	1.25260
y	-16.78232	16.13522	-0.64710
z	-7.22760	6.92589	-0.30171
μ [Debye]			3.66475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50621374	Eh
Dispersion correction	-0.02019852	Eh
Final Single Point Energy	-870.52641225	Eh
CPCM Dielectric	-0.09805613	Eh
Nuclear Repulsion	1599.91085676	Eh

Report data

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