terbinafine_CONF15_gas

Title:	terbinafine_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466836
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_CONF15_gas
N	2.358386	-1.219498	-0.281787
C	1.960042	-0.779605	1.111341
C	2.339222	0.645562	1.349144
C	1.596260	1.692444	0.730135
C	2.033657	3.030503	0.914908
C	-4.765094	-1.811485	-1.054246
C	1.611486	-2.459261	-0.726659
C	3.422131	0.941463	2.137943
C	0.440040	1.467220	-0.055241
C	3.827302	-1.385620	-0.409571
C	3.161751	3.287941	1.726610
C	3.835861	2.270109	2.337640
C	1.323766	4.083033	0.296119
C	-5.277102	-2.843871	-2.068699
C	-4.910177	-0.396257	-1.628590
C	-5.551671	-1.929882	0.256972
C	0.192664	-2.153249	-1.042193
C	-0.227623	2.509818	-0.639172
C	0.220898	3.831579	-0.470479
C	-3.352619	-2.080678	-0.790664
C	-0.832664	-2.581832	-0.294770
C	-2.187685	-2.309736	-0.576526
H	2.461750	-1.455757	1.804149
H	0.886659	-0.945867	1.196746
H	2.140603	-2.838580	-1.602420
H	1.714789	-3.192976	0.073948
H	3.970461	0.142013	2.623021
H	0.031196	0.469820	-0.170709
H	4.080885	-1.567091	-1.450706
H	4.140763	-2.234619	0.193587
H	4.325870	-0.484446	-0.064595
H	3.481368	4.312956	1.866404
H	4.688299	2.476627	2.969259
H	1.663555	5.100150	0.444925
H	-4.733428	-2.781381	-3.011054
H	-6.332207	-2.660176	-2.274914
H	-5.180491	-3.859462	-1.686149
H	-4.549677	0.356393	-0.927247
H	-4.359744	-0.287182	-2.562972
H	-5.961089	-0.187610	-1.831864
H	-5.207615	-1.205953	0.995447
H	-6.609684	-1.742039	0.070079
H	-5.458131	-2.926162	0.688214
H	-0.003751	-1.584593	-1.945271
H	-1.117356	2.316442	-1.223222
H	-0.316811	4.645671	-0.936351
H	-0.633839	-3.185611	0.588358
H	2.080940	-0.459213	-0.908754

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	1.023766
N1	C10	1.483792
N1	C7	1.514194
N1	C2	1.514262
C2	H23	1.090356
C2	H24	1.089536
C2	C3	1.493797
C3	C4	1.425176
C3	C8	1.372025
C4	C9	1.415763
C4	C5	1.419810
C5	C11	1.413411
C5	C13	1.412326
C6	C20	1.461857
C6	C14	1.535281
C6	C16	1.533628
C6	C15	1.534207
C7	H25	1.091240
C7	H26	1.090862
C7	C17	1.485349
C8	C12	1.405828
C8	H27	1.084014
C9	C18	1.368853
C9	H28	1.084109
C10	H31	1.086137
C10	H29	1.086829
C10	H30	1.087592
C11	C12	1.365197
C11	H32	1.082753
C12	H33	1.080853
C13	H34	1.082648
C13	C19	1.366462
C14	H36	1.090649
C14	H37	1.089543
C14	H35	1.089734
C15	H39	1.089928
C15	H40	1.090537
C15	H38	1.090103
C16	H42	1.090690
C16	H43	1.089630
C16	H41	1.089859
C17	C21	1.339262
C17	H44	1.085126
C18	C19	1.405945
C18	H45	1.081727
C19	H46	1.081163
C20	C22	1.206397
C21	C22	1.410498
C21	H47	1.088116

Total SCF energy

	Value	Units
Total Energy	-870.41764877	Eh
Nuclear Repulsion	1671.42234045	Eh
Electronic Energy	-2541.83998922	Eh
One Electron Energy	-4474.67066599	Eh
Two Electron Energy	1932.83067678	Eh
Potential Energy	-1736.66047119	Eh
Kinetic Energy	866.24282242	Eh
Virial Ratio	2.00481946

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.23864	16.93285	2.69422
y	-13.38413	12.15254	-1.23159
z	-6.82721	6.52576	-0.30144
μ [Debye]			7.56862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41764877	Eh
Dispersion correction	-0.02163544	Eh
Final Single Point Energy	-870.43928421	Eh
Nuclear Repulsion	1671.42234045	Eh

Report data

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