terbinafine_CONF186_gas

Title:	terbinafine_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433560
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_CONF186_gas
N	-1.879433	-1.362213	0.731861
C	-1.408099	-0.107667	0.188552
C	-2.373306	1.036115	0.397256
C	-1.933835	2.382880	0.240176
C	-2.861870	3.441951	0.430033
C	5.021527	-2.821246	-0.921429
C	-1.338227	-2.520916	0.043351
C	-3.687990	0.793707	0.695712
C	-0.606220	2.721007	-0.117460
C	-1.746425	-1.428503	2.170074
C	-4.202212	3.141812	0.760113
C	-4.605640	1.844819	0.881685
C	-2.430601	4.778911	0.278158
C	5.461338	-3.478035	0.392655
C	5.621117	-1.412421	-1.021027
C	5.491539	-3.669972	-2.109540
C	0.156182	-2.650532	0.094158
C	-0.219825	4.024822	-0.264266
C	-1.139589	5.069300	-0.060066
C	3.560603	-2.730016	-0.944355
C	0.940425	-2.567784	-0.983318
C	2.357211	-2.658386	-0.950882
H	-1.252843	-0.233278	-0.888525
H	-0.420582	0.156767	0.595698
H	-1.800680	-3.410616	0.482380
H	-1.665448	-2.486436	-0.999880
H	-4.019632	-0.231844	0.790859
H	0.123050	1.940914	-0.287787
H	-2.306142	-0.616534	2.634391
H	-0.708849	-1.353385	2.527552
H	-2.164048	-2.366297	2.538907
H	-4.902619	3.954850	0.907367
H	-5.634889	1.613974	1.123580
H	-3.147608	5.576501	0.431547
H	5.132483	-2.894740	1.252861
H	6.549705	-3.553922	0.430319
H	5.048220	-4.482063	0.489359
H	5.299961	-0.786802	-0.188249
H	6.711301	-1.466089	-1.003472
H	5.320831	-0.920957	-1.946478
H	5.188478	-3.223729	-3.056760
H	6.580131	-3.751726	-2.106392
H	5.075857	-4.676487	-2.063856
H	0.617491	-2.797284	1.065611
H	0.800976	4.255126	-0.539666
H	-0.822937	6.097484	-0.174966
H	0.487591	-2.420461	-1.960877

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	C10	1.445871
N1	C2	1.446107
N1	C7	1.452426
C2	H23	1.095435
C2	C3	1.511099
C2	H24	1.100401
C3	C8	1.369756
C3	C4	1.425337
C4	C9	1.415908
C4	C5	1.420889
C5	C11	1.412640
C5	C13	1.412983
C6	C14	1.533500
C6	C20	1.463949
C6	C16	1.533902
C6	C15	1.534345
C7	H26	1.093889
C7	H25	1.094612
C7	C17	1.500880
C8	C12	1.407659
C8	H27	1.082032
C9	H28	1.081384
C9	C18	1.367767
C10	H31	1.090827
C10	H30	1.099999
C10	H29	1.090031
C11	C12	1.363717
C11	H32	1.083183
C12	H33	1.082200
C13	C19	1.365809
C13	H34	1.083410
C14	H35	1.090107
C14	H36	1.091659
C14	H37	1.089996
C15	H40	1.090031
C15	H39	1.091645
C15	H38	1.089981
C16	H41	1.090048
C16	H42	1.091662
C16	H43	1.089932
C17	C21	1.335230
C17	H44	1.085386
C18	H45	1.082090
C18	C19	1.406626
C19	H46	1.081958
C20	C22	1.205540
C21	C22	1.420050
C21	H47	1.087375

Total SCF energy

	Value	Units
Total Energy	-870.02221005	Eh
Nuclear Repulsion	1600.91389518	Eh
Electronic Energy	-2470.93610523	Eh
One Electron Energy	-4353.54951977	Eh
Two Electron Energy	1882.61341454	Eh
Potential Energy	-1735.90900540	Eh
Kinetic Energy	865.88679535	Eh
Virial Ratio	2.00477593
Dispersion correction	-0.019122607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.70032	-22.26500	0.43532
y	-17.04834	16.83438	-0.21395
z	-0.00140	0.09767	0.09627
μ [Debye]			1.25697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02221005	Eh
Final Single Point Energy	-870.04133266
Nuclear Repulsion	1600.91389518	Eh
Dispersion correction	-0.019122607	Eh

Report data

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