terbinafine_CONF179_octanol

Title:	terbinafine_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465881
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_CONF179_octanol
N	2.048571	-1.560007	0.656753
C	1.944825	-0.405076	1.611536
C	2.619730	0.828002	1.079299
C	1.898325	1.989211	0.674582
C	2.631529	3.099176	0.166737
C	-4.975839	-2.340811	-0.933980
C	1.361319	-1.345676	-0.665289
C	3.991035	0.816412	0.994991
C	0.489464	2.112349	0.762464
C	1.633058	-2.824604	1.310591
C	4.039860	3.030843	0.079193
C	4.708920	1.912731	0.488143
C	1.941786	4.264985	-0.241379
C	-5.473234	-3.659871	-1.534336
C	-5.523908	-1.159199	-1.742680
C	-5.431623	-2.227527	0.525737
C	-0.122598	-1.314154	-0.560039
C	-0.148943	3.253624	0.360667
C	0.581052	4.343525	-0.150700
C	-3.511891	-2.314422	-0.978028
C	-0.887351	-2.294328	-1.050072
C	-2.305498	-2.287018	-1.003644
H	2.436608	-0.735874	2.525972
H	0.891781	-0.274139	1.844766
H	1.753685	-0.413703	-1.072630
H	1.693374	-2.160138	-1.307823
H	4.542019	-0.055949	1.330624
H	-0.106644	1.305816	1.165654
H	2.296581	-3.013993	2.149755
H	1.709299	-3.638088	0.593790
H	0.609369	-2.736627	1.662946
H	4.581854	3.884132	-0.310499
H	5.788262	1.865540	0.432552
H	2.515569	5.099156	-0.626997
H	-5.161566	-3.767768	-2.574080
H	-6.563872	-3.693922	-1.505411
H	-5.095581	-4.518196	-0.977055
H	-5.187284	-0.205535	-1.334187
H	-5.210836	-1.210624	-2.786246
H	-6.615189	-1.168967	-1.718251
H	-5.050697	-3.053892	1.127195
H	-5.092130	-1.294608	0.977564
H	-6.521775	-2.249682	0.577308
H	-0.585688	-0.446377	-0.106103
H	-1.226107	3.320924	0.441649
H	0.062346	5.239951	-0.464436
H	-0.422543	-3.156874	-1.520686
H	3.040825	-1.664197	0.429244

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	1.502078
N1	C10	1.483024
N1	H48	1.023320
N1	C7	1.505340
C2	H24	1.086482
C2	H23	1.089711
C2	C3	1.503082
C3	C8	1.373943
C3	C4	1.425702
C4	C5	1.423909
C4	C9	1.416960
C5	C11	1.412703
C5	C13	1.414714
C6	C20	1.464848
C6	C16	1.533410
C6	C14	1.532236
C6	C15	1.533161
C7	H26	1.089247
C7	H25	1.090161
C7	C17	1.487979
C8	C12	1.405051
C8	H27	1.085010
C9	C18	1.368033
C9	H28	1.080927
C10	H31	1.086201
C10	H29	1.086429
C10	H30	1.086910
C11	H32	1.083383
C11	C12	1.365670
C12	H33	1.081802
C13	C19	1.366012
C13	H34	1.083406
C14	H36	1.091553
C14	H35	1.090801
C14	H37	1.090828
C15	H39	1.090728
C15	H40	1.091598
C15	H38	1.090714
C16	H43	1.091596
C16	H41	1.090750
C16	H42	1.090752
C17	H44	1.083304
C17	C21	1.336309
C18	C19	1.407932
C18	H45	1.082298
C19	H46	1.082158
C20	C22	1.206976
C21	C22	1.418926
C21	H47	1.086973

Solvation input


CPCM Dielectric	-0.09919678Eh
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	-870.50489683	Eh
Nuclear Repulsion	1652.62816651	Eh
Electronic Energy	-2523.13306335	Eh
One Electron Energy	-4436.79477650	Eh
Two Electron Energy	1913.66171315	Eh
Potential Energy	-1736.70619705	Eh
Kinetic Energy	866.20130022	Eh
Virial Ratio	2.00496836

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.70750	22.92256	3.21506
y	-17.67950	15.10232	-2.57718
z	-0.84883	1.99333	1.14450
μ [Debye]			10.86998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50489683	Eh
Dispersion correction	-0.02122621	Eh
Final Single Point Energy	-870.52612305	Eh
CPCM Dielectric	-0.09919678	Eh
Nuclear Repulsion	1652.62816651	Eh

Report data

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