terbinafine_CONF9_gas

Title:	terbinafine_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433515
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_CONF9_gas
N	-3.273550	-1.056129	-0.663687
C	-3.473394	-0.079887	0.394844
C	-2.196476	0.523140	0.907648
C	-1.362110	1.310051	0.064355
C	-0.128907	1.793247	0.572522
C	3.968753	-0.898337	-0.144003
C	-2.340679	-2.116196	-0.316728
C	-1.810971	0.285132	2.199291
C	-1.705546	1.622569	-1.271922
C	-4.543235	-1.567058	-1.124041
C	0.241704	1.490730	1.901438
C	-0.587560	0.763237	2.703281
C	0.707757	2.568513	-0.260909
C	4.117346	0.549275	0.342610
C	4.342650	-0.982723	-1.628574
C	4.884872	-1.815704	0.673814
C	-0.909347	-1.724007	-0.505503
C	-0.876976	2.379888	-2.053207
C	0.344919	2.858916	-1.545120
C	2.576766	-1.315525	0.031194
C	0.059648	-1.971781	0.376718
C	1.420404	-1.622744	0.176223
H	-4.014388	-0.522504	1.249462
H	-4.126571	0.706651	0.001251
H	-2.500818	-2.505866	0.702680
H	-2.543169	-2.954225	-0.991953
H	-2.449041	-0.310343	2.841623
H	-2.624070	1.235972	-1.689543
H	-4.396285	-2.222651	-1.982737
H	-5.179596	-0.742181	-1.448746
H	-5.100424	-2.131621	-0.359326
H	1.194389	1.846814	2.274179
H	-0.304714	0.540050	3.723471
H	1.645661	2.934614	0.139119
H	3.479263	1.218758	-0.234472
H	5.151577	0.882446	0.233632
H	3.839522	0.640012	1.393109
H	4.249589	-2.003411	-1.999694
H	3.696730	-0.344965	-2.232069
H	5.375390	-0.660309	-1.777086
H	5.926801	-1.510437	0.558092
H	4.636153	-1.776592	1.734435
H	4.797531	-2.851855	0.346648
H	-0.669829	-1.233883	-1.442792
H	-1.159101	2.608491	-3.072663
H	0.993098	3.455421	-2.173591
H	-0.187239	-2.439052	1.325918

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	C7	1.454088
N1	C10	1.443979
N1	C2	1.453779
C2	C3	1.502374
C2	H24	1.095535
C2	H23	1.104064
C3	C4	1.423565
C3	C8	1.368796
C4	C9	1.414656
C4	C5	1.418627
C5	C11	1.412405
C5	C13	1.412675
C6	C20	1.463683
C6	C15	1.533255
C6	C16	1.532860
C6	C14	1.534423
C7	H25	1.103032
C7	C17	1.496048
C7	H26	1.095091
C8	H27	1.083658
C8	C12	1.406885
C9	C18	1.367650
C9	H28	1.080533
C10	H29	1.090301
C10	H30	1.091243
C10	H31	1.101808
C11	H32	1.083208
C11	C12	1.363773
C12	H33	1.081944
C13	C19	1.365717
C13	H34	1.083382
C14	H36	1.092022
C14	H37	1.090398
C14	H35	1.090129
C15	H39	1.090025
C15	H38	1.090043
C15	H40	1.092043
C16	H43	1.090080
C16	H41	1.091877
C16	H42	1.090095
C17	H44	1.084482
C17	C21	1.333663
C18	H45	1.082194
C18	C19	1.407355
C19	H46	1.082095
C20	C22	1.205234
C21	H47	1.086405
C21	C22	1.419043

Total SCF energy

	Value	Units
Total Energy	-870.01995385	Eh
Nuclear Repulsion	1766.97044874	Eh
Electronic Energy	-2636.99040259	Eh
One Electron Energy	-4686.14193379	Eh
Two Electron Energy	2049.15153120	Eh
Potential Energy	-1735.93213089	Eh
Kinetic Energy	865.91217704	Eh
Virial Ratio	2.00474387
Dispersion correction	-0.025257977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.37319	-9.56287	-0.18968
y	-7.77460	7.65445	-0.12014
z	-3.16890	3.18072	0.01182
μ [Debye]			0.57149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.01995385	Eh
Final Single Point Energy	-870.04521183
Nuclear Repulsion	1766.97044874	Eh
Dispersion correction	-0.025257977	Eh

Report data

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