terbinafine_CONF13_gas

Title:	terbinafine_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466834
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_CONF13_gas
N	2.273455	-1.172015	-0.308486
C	1.801765	-0.751306	1.066578
C	2.240942	0.642358	1.376340
C	1.642704	1.743220	0.698110
C	2.151264	3.045367	0.945288
C	-4.855528	-1.950978	-1.025643
C	1.551954	-2.405257	-0.809491
C	3.246223	0.855884	2.284857
C	0.565409	1.605472	-0.210611
C	3.747183	-1.337977	-0.364327
C	3.193422	3.218050	1.884347
C	3.720955	2.151537	2.553504
C	1.596764	4.147347	0.257732
C	-5.473521	-3.195492	-1.678229
C	-5.037710	-0.733873	-1.940478
C	-5.516032	-1.690963	0.334827
C	0.126010	-2.123000	-1.116352
C	0.047123	2.694631	-0.857930
C	0.574324	3.978410	-0.632874
C	-3.427856	-2.188205	-0.819354
C	-0.883932	-2.619042	-0.389545
C	-2.249642	-2.382063	-0.648267
H	2.215302	-1.474009	1.770519
H	0.717627	-0.860067	1.070321
H	2.093875	-2.734112	-1.697797
H	1.668742	-3.170115	-0.040420
H	3.684595	0.015735	2.810986
H	0.091092	0.642834	-0.369579
H	4.032966	-2.180463	0.261288
H	4.228857	-0.433457	-0.004829
H	4.048870	-1.529379	-1.390735
H	3.565722	4.216984	2.073575
H	4.507535	2.293636	3.281098
H	1.991578	5.136458	0.452321
H	-5.357044	-4.075888	-1.047022
H	-5.017832	-3.407129	-2.645184
H	-6.540296	-3.032762	-1.836546
H	-4.576439	-0.896249	-2.914513
H	-6.100378	-0.547337	-2.099311
H	-4.602276	0.163327	-1.500380
H	-5.398815	-2.543084	1.003676
H	-5.090822	-0.813872	0.822604
H	-6.583617	-1.514816	0.197691
H	-0.087319	-1.522467	-1.994474
H	-0.784415	2.569344	-1.538276
H	0.156918	4.829818	-1.152214
H	-0.660511	-3.252634	0.466423
H	2.030479	-0.402263	-0.938386

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	H48	1.023880
N1	C10	1.484094
N1	C7	1.514086
N1	C2	1.513370
C2	H23	1.090342
C2	H24	1.089586
C2	C3	1.493696
C3	C4	1.424704
C3	C8	1.371709
C4	C5	1.419619
C4	C9	1.416091
C5	C11	1.413416
C5	C13	1.412290
C6	C20	1.461875
C6	C14	1.535122
C6	C16	1.534520
C6	C15	1.533446
C7	H26	1.090925
C7	H25	1.091289
C7	C17	1.485648
C8	H27	1.083897
C8	C12	1.405795
C9	C18	1.368908
C9	H28	1.084859
C10	H31	1.086813
C10	H30	1.086004
C10	H29	1.087588
C11	H32	1.082720
C11	C12	1.365105
C12	H33	1.080876
C13	C19	1.366420
C13	H34	1.082628
C14	H36	1.089699
C14	H37	1.090667
C14	H35	1.089535
C15	H40	1.090072
C15	H39	1.090544
C15	H38	1.089900
C16	H41	1.089591
C16	H42	1.089963
C16	H43	1.090675
C17	H44	1.085010
C17	C21	1.339511
C18	C19	1.405944
C18	H45	1.081676
C19	H46	1.081128
C20	C22	1.206250
C21	C22	1.410057
C21	H47	1.088135

Total SCF energy

	Value	Units
Total Energy	-870.41780646	Eh
Nuclear Repulsion	1664.17790962	Eh
Electronic Energy	-2534.59571607	Eh
One Electron Energy	-4460.18975924	Eh
Two Electron Energy	1925.59404317	Eh
Potential Energy	-1736.66124410	Eh
Kinetic Energy	866.24343764	Eh
Virial Ratio	2.00481893

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.86857	17.49500	2.62643
y	-13.74947	12.61120	-1.13827
z	-6.49525	6.21804	-0.27720
μ [Debye]			7.30989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41780646	Eh
Dispersion correction	-0.02138935	Eh
Final Single Point Energy	-870.43919581	Eh
Nuclear Repulsion	1664.17790962	Eh

Report data

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