terbinafine_CONF3_octanol

Title:	terbinafine_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433462
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_CONF3_octanol
N	-3.284214	-0.991190	-0.712262
C	-3.443624	-0.082205	0.415590
C	-2.152291	0.475699	0.946892
C	-1.320046	1.314484	0.149858
C	-0.072191	1.749870	0.672214
C	3.907343	-0.844493	-0.268585
C	-2.385736	-2.104300	-0.443908
C	-1.753433	0.153665	2.217978
C	-1.680192	1.728413	-1.155379
C	-4.584869	-1.446906	-1.155466
C	0.308123	1.365880	1.979110
C	-0.522980	0.595915	2.741315
C	0.771702	2.558538	-0.125036
C	3.957132	0.160050	-1.424593
C	4.861064	-2.009838	-0.552331
C	4.310019	-0.149774	1.037785
C	-0.947136	-1.740992	-0.629301
C	-0.845512	2.515991	-1.901522
C	0.397708	2.931735	-1.385997
C	2.536737	-1.346377	-0.129162
C	0.035818	-2.083589	0.207025
C	1.392888	-1.708571	0.008907
H	-3.970058	-0.574850	1.249316
H	-4.094421	0.735318	0.088512
H	-2.546575	-2.556738	0.547674
H	-2.618011	-2.888098	-1.172683
H	-2.385867	-0.480397	2.828193
H	-2.623624	1.410287	-1.575830
H	-5.126272	-2.041664	-0.403727
H	-4.486097	-2.056928	-2.054288
H	-5.212418	-0.590590	-1.408933
H	1.263974	1.696764	2.368104
H	-0.235964	0.310318	3.745227
H	1.722023	2.882268	0.283109
H	3.285640	1.002016	-1.248888
H	3.672131	-0.305248	-2.369256
H	4.969081	0.554689	-1.535818
H	4.842588	-2.744691	0.253739
H	4.601650	-2.520339	-1.480691
H	5.884403	-1.641300	-0.647138
H	4.284769	-0.842353	1.880328
H	5.324684	0.245574	0.957419
H	3.642480	0.682406	1.266213
H	-0.710466	-1.185327	-1.531382
H	-1.140418	2.820646	-2.897550
H	1.051737	3.549348	-1.988278
H	-0.193778	-2.630131	1.117612

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	1.455435
N1	C10	1.447691
N1	C2	1.457297
C2	C3	1.503689
C2	H24	1.094925
C2	H23	1.102239
C3	C4	1.425291
C3	C8	1.370567
C4	C9	1.415869
C4	C5	1.421112
C5	C11	1.414236
C5	C13	1.414817
C6	C14	1.532299
C6	C20	1.466249
C6	C15	1.532359
C6	C16	1.533423
C7	H25	1.101728
C7	C17	1.495304
C7	H26	1.095173
C8	H27	1.083683
C8	C12	1.408361
C9	C18	1.368831
C9	H28	1.080762
C10	H30	1.090763
C10	H31	1.091485
C10	H29	1.100893
C11	H32	1.083721
C11	C12	1.365480
C12	H33	1.082489
C13	H34	1.083740
C13	C19	1.367176
C14	H35	1.091183
C14	H37	1.091857
C14	H36	1.090924
C15	H39	1.090761
C15	H40	1.091802
C15	H38	1.090917
C16	H41	1.090955
C16	H43	1.091014
C16	H42	1.091927
C17	H44	1.085600
C17	C21	1.335295
C18	H45	1.082523
C18	C19	1.408618
C19	H46	1.082563
C20	C22	1.207741
C21	H47	1.086550
C21	C22	1.421805

Solvation input


CPCM Dielectric	-0.02038127Eh
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	-870.04136848	Eh
Nuclear Repulsion	1767.83042317	Eh
Electronic Energy	-2637.87179165	Eh
One Electron Energy	-4689.02419164	Eh
Two Electron Energy	2051.15239999	Eh
Potential Energy	-1735.90788956	Eh
Kinetic Energy	865.86652108	Eh
Virial Ratio	2.00482158
Dispersion correction	-0.025402734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.89200	-9.24578	-0.35377
y	-6.99777	6.87881	-0.11896
z	-3.56217	3.68836	0.12619
μ [Debye]			1.00145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04136848	Eh
Final Single Point Energy	-870.06677121
CPCM Dielectric	-0.02038127	Eh
Nuclear Repulsion	1767.83042317	Eh
Dispersion correction	-0.025402734	Eh

Report data

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