terbinafine_CONF112_octanol

Title:	terbinafine_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433510
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_CONF112_octanol
N	-2.111353	-1.330895	0.511108
C	-2.203005	-0.429996	-0.627706
C	-2.518402	0.988710	-0.237767
C	-1.590736	1.774364	0.508241
C	-1.931025	3.112217	0.847504
C	4.614795	-1.996778	-1.338077
C	-1.624873	-2.644020	0.106298
C	-3.712380	1.547960	-0.615525
C	-0.326675	1.281379	0.915321
C	-3.377179	-1.453986	1.201282
C	-3.176034	3.642569	0.434477
C	-4.046802	2.876042	-0.284889
C	-1.014805	3.896887	1.586581
C	4.512843	-1.329502	-2.714444
C	5.257401	-3.381673	-1.478783
C	5.460189	-1.126971	-0.401473
C	-0.249715	-2.590550	-0.496704
C	0.542273	2.067580	1.622220
C	0.195097	3.387902	1.968764
C	3.269366	-2.142299	-0.774825
C	0.849680	-2.362123	0.227764
C	2.154408	-2.257548	-0.326093
H	-2.961735	-0.772693	-1.350857
H	-1.246072	-0.449858	-1.157931
H	-1.606123	-3.276587	0.997941
H	-2.310856	-3.129931	-0.605815
H	-4.419812	0.953989	-1.182292
H	-0.043043	0.268031	0.668680
H	-4.185650	-1.851424	0.567127
H	-3.702714	-0.487335	1.585738
H	-3.267942	-2.122520	2.056828
H	-3.424176	4.664850	0.694215
H	-4.998101	3.281735	-0.604338
H	-1.287837	4.913519	1.843897
H	4.062802	-0.338356	-2.643223
H	3.911214	-1.925106	-3.402333
H	5.507876	-1.215962	-3.149219
H	4.676863	-4.024832	-2.141431
H	6.261307	-3.286222	-1.897363
H	5.342972	-3.880662	-0.512603
H	5.024867	-0.134145	-0.279821
H	5.551717	-1.578907	0.587136
H	6.465499	-1.005536	-0.809499
H	-0.157864	-2.725513	-1.569028
H	1.504162	1.670708	1.921220
H	0.889149	3.996343	2.534279
H	0.768627	-2.232182	1.303998

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	1.446999
N1	C2	1.454963
N1	C7	1.457680
C2	H24	1.094191
C2	H23	1.102751
C2	C3	1.504744
C3	C4	1.426304
C3	C8	1.371512
C4	C5	1.421530
C4	C9	1.416545
C5	C13	1.414709
C5	C11	1.414889
C6	C20	1.465813
C6	C15	1.533191
C6	C16	1.532476
C6	C14	1.532983
C7	C17	1.502508
C7	H26	1.101720
C7	H25	1.093398
C8	H27	1.083737
C8	C12	1.408886
C9	C18	1.368535
C9	H28	1.080811
C10	H31	1.091251
C10	H30	1.090043
C10	H29	1.101696
C11	C12	1.365023
C11	H32	1.083557
C12	H33	1.082407
C13	H34	1.083651
C13	C19	1.367111
C14	H35	1.090862
C14	H37	1.091793
C14	H36	1.090822
C15	H38	1.090770
C15	H39	1.091855
C15	H40	1.090787
C16	H42	1.090858
C16	H41	1.090875
C16	H43	1.091733
C17	C21	1.336302
C17	H44	1.084680
C18	H45	1.082654
C18	C19	1.408501
C19	H46	1.082458
C20	C22	1.207383
C21	C22	1.421270
C21	H47	1.087076

Solvation input


CPCM Dielectric	-0.01823652Eh
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	-870.04226367	Eh
Nuclear Repulsion	1651.98452266	Eh
Electronic Energy	-2522.02678633	Eh
One Electron Energy	-4456.71459203	Eh
Two Electron Energy	1934.68780570	Eh
Potential Energy	-1735.89961481	Eh
Kinetic Energy	865.85735114	Eh
Virial Ratio	2.00483326
Dispersion correction	-0.020614822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.33742	-15.45519	-0.11776
y	-13.86071	13.60032	-0.26039
z	-6.30062	5.93062	-0.37000
μ [Debye]			1.18833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04226367	Eh
Final Single Point Energy	-870.06287849
CPCM Dielectric	-0.01823652	Eh
Nuclear Repulsion	1651.98452266	Eh
Dispersion correction	-0.020614822	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License