terbinafine_CONF181_gas

Title:	terbinafine_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433561
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_CONF181_gas
N	-2.179496	-1.437315	0.209824
C	-1.712968	-0.159408	0.700786
C	-2.067180	1.000784	-0.198088
C	-1.929427	2.337243	0.277504
C	-2.253783	3.418511	-0.584278
C	4.938064	-2.647627	-0.402545
C	-1.395225	-2.550409	0.706742
C	-2.479122	0.791019	-1.487357
C	-1.459850	2.642252	1.577506
C	-3.591454	-1.627074	0.454661
C	-2.697299	3.151047	-1.898808
C	-2.799308	1.864842	-2.340043
C	-2.116735	4.744428	-0.115739
C	5.732794	-1.524763	0.275501
C	4.927873	-2.430205	-1.920436
C	5.577949	-4.002863	-0.075766
C	0.005037	-2.523134	0.189501
C	-1.330102	3.936271	2.000973
C	-1.666008	5.002679	1.147687
C	3.560554	-2.634505	0.093031
C	1.085861	-2.617099	0.967663
C	2.420694	-2.624749	0.484543
H	-0.622704	-0.196867	0.790426
H	-2.092116	0.027810	1.719771
H	-1.389859	-2.612384	1.809444
H	-1.876668	-3.469097	0.354160
H	-2.556248	-0.224446	-1.852620
H	-1.186684	1.843886	2.253692
H	-3.936010	-2.543105	-0.027202
H	-4.162859	-0.799552	0.035359
H	-3.839898	-1.693624	1.525827
H	-2.945925	3.980377	-2.549647
H	-3.127771	1.659530	-3.350556
H	-2.371428	5.559923	-0.781899
H	5.299581	-0.548536	0.058545
H	6.763887	-1.525448	-0.083201
H	5.750978	-1.651876	1.357913
H	5.948012	-2.438299	-2.309050
H	4.365753	-3.214754	-2.426903
H	4.475340	-1.472582	-2.177332
H	5.596271	-4.180947	0.999418
H	5.029171	-4.820598	-0.542744
H	6.606033	-4.030996	-0.441864
H	0.119915	-2.430514	-0.885233
H	-0.964582	4.141671	2.998537
H	-1.561822	6.022845	1.492604
H	0.959949	-2.692529	2.044676

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	1.445538
N1	C2	1.446284
N1	C7	1.449478
C2	C3	1.509797
C2	H24	1.103238
C2	H23	1.094584
C3	C4	1.425232
C3	C8	1.369639
C4	C5	1.420217
C4	C9	1.415464
C5	C13	1.412928
C5	C11	1.412881
C6	C20	1.464002
C6	C16	1.533917
C6	C14	1.533677
C6	C15	1.533418
C7	H25	1.104455
C7	H26	1.095486
C7	C17	1.492989
C8	H27	1.081912
C8	C12	1.408080
C9	C18	1.367715
C9	H28	1.081312
C10	H31	1.101612
C10	H30	1.089546
C10	H29	1.090882
C11	C12	1.363605
C11	H32	1.083141
C12	H33	1.082210
C13	C19	1.366050
C13	H34	1.083360
C14	H37	1.090002
C14	H35	1.089845
C14	H36	1.091705
C15	H38	1.091682
C15	H40	1.089873
C15	H39	1.089956
C16	H42	1.089916
C16	H43	1.091685
C16	H41	1.089986
C17	C21	1.335120
C17	H44	1.084817
C18	H45	1.082094
C18	C19	1.406469
C19	H46	1.081925
C20	C22	1.205262
C21	C22	1.419592
C21	H47	1.086968

Total SCF energy

	Value	Units
Total Energy	-870.02399493	Eh
Nuclear Repulsion	1604.17367349	Eh
Electronic Energy	-2474.19766842	Eh
One Electron Energy	-4360.11736800	Eh
Two Electron Energy	1885.91969958	Eh
Potential Energy	-1735.91394060	Eh
Kinetic Energy	865.88994567	Eh
Virial Ratio	2.00477434
Dispersion correction	-0.018812571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.38681	-17.27759	0.10922
y	-16.65234	16.44568	-0.20665
z	-0.08295	0.22672	0.14377
μ [Debye]			0.69752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02399493	Eh
Final Single Point Energy	-870.0428075
Nuclear Repulsion	1604.17367349	Eh
Dispersion correction	-0.018812571	Eh

Report data

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