terbinafine_CONF37_octanol

Title:	terbinafine_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465894
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_CONF37_octanol
N	2.288387	-1.309417	-0.252584
C	2.001121	-0.834769	1.146174
C	2.347097	0.608800	1.343470
C	1.507417	1.641851	0.830351
C	1.899148	2.994687	1.020956
C	-4.674347	-1.755414	-1.105431
C	1.653977	-2.643246	-0.541487
C	3.485715	0.936674	2.034709
C	0.296004	1.388645	0.141170
C	3.740617	-1.341962	-0.544093
C	3.084745	3.284681	1.735404
C	3.856874	2.278692	2.240867
C	1.091893	4.032747	0.501773
C	-5.321113	-3.133967	-0.924570
C	-5.210474	-1.091979	-2.377939
C	-4.977424	-0.873585	0.111609
C	0.168787	-2.589803	-0.399592
C	-0.466580	2.415051	-0.346178
C	-0.063458	3.752525	-0.173011
C	-3.223689	-1.921393	-1.220563
C	-0.620817	-2.206294	-1.407200
C	-2.029200	-2.075295	-1.301263
H	2.581041	-1.474623	1.809921
H	0.947135	-1.023528	1.342685
H	1.948555	-2.902401	-1.557592
H	2.104681	-3.360246	0.143858
H	4.113919	0.148169	2.431791
H	-0.058471	0.375286	0.000277
H	3.882768	-1.651612	-1.575022
H	4.220495	-2.049200	0.126829
H	4.162912	-0.351834	-0.405074
H	3.368273	4.320305	1.879621
H	4.758819	2.504027	2.794180
H	1.404718	5.059128	0.651371
H	-6.403918	-3.027316	-0.836798
H	-4.957605	-3.628885	-0.023040
H	-5.115618	-3.785052	-1.775099
H	-6.291881	-0.964397	-2.302993
H	-4.766514	-0.107693	-2.532945
H	-5.004786	-1.698231	-3.261103
H	-4.603975	-1.323117	1.032671
H	-4.526758	0.114644	0.009971
H	-6.056039	-0.741916	0.215014
H	-0.261547	-2.854907	0.558285
H	-1.389695	2.195068	-0.866967
H	-0.674179	4.553902	-0.566947
H	-0.181110	-1.953512	-2.368682
H	1.868767	-0.644907	-0.907796

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	1.504771
N1	C10	1.481556
N1	H48	1.023209
N1	C7	1.505005
C2	H24	1.088638
C2	H23	1.089165
C2	C3	1.497503
C3	C4	1.426726
C3	C8	1.371774
C4	C9	1.416547
C4	C5	1.421249
C5	C11	1.414275
C5	C13	1.413782
C6	C14	1.533436
C6	C20	1.464655
C6	C15	1.531945
C6	C16	1.533188
C7	H25	1.089223
C7	H26	1.089459
C7	C17	1.492910
C8	C12	1.407577
C8	H27	1.083538
C9	C18	1.368412
C9	H28	1.082774
C10	H31	1.085363
C10	H29	1.085774
C10	H30	1.086556
C11	C12	1.365170
C11	H32	1.083376
C12	H33	1.081867
C13	H34	1.083373
C13	C19	1.367002
C14	H36	1.090797
C14	H35	1.091579
C14	H37	1.090660
C15	H39	1.090847
C15	H38	1.091483
C15	H40	1.090792
C16	H41	1.090825
C16	H42	1.090883
C16	H43	1.091531
C17	H44	1.083049
C17	C21	1.336349
C18	C19	1.407598
C18	H45	1.082476
C19	H46	1.081837
C20	C22	1.207063
C21	C22	1.418424
C21	H47	1.087055

Solvation input


CPCM Dielectric	-0.09603564Eh
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	-870.50685742	Eh
Nuclear Repulsion	1676.41617603	Eh
Electronic Energy	-2546.92303345	Eh
One Electron Energy	-4484.08375223	Eh
Two Electron Energy	1937.16071878	Eh
Potential Energy	-1736.71894887	Eh
Kinetic Energy	866.21209145	Eh
Virial Ratio	2.00495810

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.95630	17.65411	3.69781
y	-13.53976	11.45621	-2.08355
z	-5.58342	5.23684	-0.34658
μ [Debye]			10.82432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50685742	Eh
Dispersion correction	-0.02177777	Eh
Final Single Point Energy	-870.52863519	Eh
CPCM Dielectric	-0.09603564	Eh
Nuclear Repulsion	1676.41617603	Eh

Report data

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