terbinafine_CONF54_gas

Title:	terbinafine_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465826
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_CONF54_gas
N	1.123676	-0.574791	0.522092
C	2.426232	-0.319012	1.248134
C	3.147497	0.850991	0.664184
C	2.624388	2.165574	0.832176
C	3.278954	3.240868	0.176173
C	-5.407391	-3.001641	-1.408192
C	0.235666	-1.536855	1.279239
C	4.289046	0.651000	-0.069078
C	1.483564	2.458017	1.618348
C	1.340107	-0.999724	-0.883519
C	4.448082	2.987558	-0.576719
C	4.954616	1.724568	-0.685972
C	2.757447	4.547699	0.297859
C	-6.412750	-2.340382	-0.456483
C	-5.745667	-4.487310	-1.582548
C	-5.431984	-2.293842	-2.770558
C	-1.140083	-1.581274	0.722299
C	1.003977	3.736210	1.719819
C	1.639530	4.792681	1.044471
C	-4.063451	-2.876906	-0.846319
C	-1.643617	-2.669691	0.127092
C	-2.952399	-2.764555	-0.390130
H	3.012195	-1.235186	1.174606
H	2.173324	-0.171313	2.299102
H	0.726815	-2.510334	1.247129
H	0.235215	-1.192813	2.315523
H	4.689121	-0.349965	-0.180879
H	0.999050	1.685176	2.206068
H	0.378579	-1.127156	-1.371220
H	1.878720	-1.944859	-0.885406
H	1.923007	-0.244492	-1.401652
H	4.945385	3.817089	-1.063355
H	5.858069	1.541563	-1.250303
H	3.263019	5.360281	-0.208423
H	-6.414241	-2.823892	0.520073
H	-7.417855	-2.419691	-0.872462
H	-6.190290	-1.283131	-0.313393
H	-5.046671	-4.978150	-2.259369
H	-5.723636	-5.014909	-0.629392
H	-6.747635	-4.590349	-2.001045
H	-4.722125	-2.742545	-3.465153
H	-6.427758	-2.374787	-3.208072
H	-5.192678	-1.234970	-2.673922
H	-1.763241	-0.702786	0.853302
H	0.140712	3.939810	2.338896
H	1.249715	5.797303	1.131086
H	-1.022258	-3.557735	0.031396
H	0.633633	0.323623	0.489110

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	1.513014
N1	C10	1.484302
N1	H48	1.023903
N1	C7	1.512415
C2	C3	1.493361
C2	H23	1.090016
C2	H24	1.091014
C3	C8	1.371424
C3	C4	1.424778
C4	C9	1.416004
C4	C5	1.419526
C5	C13	1.412298
C5	C11	1.413461
C6	C20	1.461997
C6	C15	1.533637
C6	C16	1.535456
C6	C14	1.534197
C7	H25	1.090834
C7	H26	1.091902
C7	C17	1.484871
C8	H27	1.083739
C8	C12	1.405735
C9	H28	1.085105
C9	C18	1.368969
C10	H31	1.085638
C10	H30	1.087836
C10	H29	1.085646
C11	H32	1.082703
C11	C12	1.365158
C12	H33	1.080827
C13	C19	1.366449
C13	H34	1.082688
C14	H37	1.089836
C14	H35	1.089700
C14	H36	1.090672
C15	H40	1.090732
C15	H38	1.089773
C15	H39	1.089657
C16	H42	1.090659
C16	H43	1.089870
C16	H41	1.089815
C17	H44	1.085002
C17	C21	1.338831
C18	C19	1.405757
C18	H45	1.081636
C19	H46	1.081075
C20	C22	1.206303
C21	C22	1.410471
C21	H47	1.088056

Total SCF energy

	Value	Units
Total Energy	-870.41764991	Eh
Nuclear Repulsion	1611.57359931	Eh
Electronic Energy	-2481.99124923	Eh
One Electron Energy	-4355.02630671	Eh
Two Electron Energy	1873.03505748	Eh
Potential Energy	-1736.65909318	Eh
Kinetic Energy	866.24144326	Eh
Virial Ratio	2.00482107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.11818	24.49786	1.37969
y	-17.02283	16.58507	-0.43776
z	-6.79801	7.09852	0.30051
μ [Debye]			3.75763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41764991	Eh
Dispersion correction	-0.02043378	Eh
Final Single Point Energy	-870.4380837	Eh
Nuclear Repulsion	1611.57359931	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License