terbinafine_CONF31_gas

Title:	terbinafine_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465818
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_CONF31_gas
N	2.289435	-1.316711	-0.105623
C	2.111938	-0.766672	1.293127
C	2.429857	0.691761	1.343703
C	1.542236	1.636494	0.750846
C	1.914316	3.006669	0.758777
C	-4.687076	-1.752289	-1.000451
C	1.612781	-2.657848	-0.294552
C	3.587971	1.114817	1.944941
C	0.306954	1.281249	0.156705
C	3.716622	-1.362053	-0.507385
C	3.120134	3.396947	1.384503
C	3.936040	2.476288	1.976382
C	1.064237	3.958959	0.154492
C	-5.334967	-2.035817	-2.360966
C	-4.929029	-0.289575	-0.600425
C	-5.267314	-2.689707	0.067314
C	0.134487	-2.546614	-0.158702
C	-0.496467	2.229178	-0.417958
C	-0.112293	3.581420	-0.429026
C	-3.245634	-1.978227	-1.090045
C	-0.657632	-2.341979	-1.220423
C	-2.054002	-2.159986	-1.143137
H	2.766390	-1.349784	1.941467
H	1.082752	-0.971117	1.585625
H	1.897154	-3.007404	-1.287680
H	2.053861	-3.333196	0.439702
H	4.248308	0.392645	2.411073
H	-0.051593	0.258399	0.178528
H	4.235975	-2.090142	0.111435
H	4.164192	-0.381333	-0.374885
H	3.787366	-1.657086	-1.551009
H	3.386434	4.446381	1.395922
H	4.848990	2.784705	2.465889
H	1.357593	5.001076	0.164803
H	-4.935461	-1.383990	-3.137460
H	-6.410119	-1.864194	-2.298030
H	-5.176883	-3.068748	-2.669771
H	-4.522763	0.398170	-1.342366
H	-6.000908	-0.103641	-0.523831
H	-4.478870	-0.059558	0.365216
H	-5.103025	-3.735569	-0.190378
H	-4.820862	-2.505678	1.044337
H	-6.342625	-2.529042	0.152754
H	-0.304010	-2.634280	0.827747
H	-1.440977	1.934587	-0.855660
H	-0.754796	4.319795	-0.888192
H	-0.219031	-2.302418	-2.216005
H	1.811390	-0.660958	-0.730219

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	C2	1.513456
N1	C10	1.483351
N1	H48	1.024041
N1	C7	1.514002
C2	H23	1.090262
C2	H24	1.089301
C2	C3	1.493538
C3	C4	1.425437
C3	C8	1.371748
C4	C9	1.416024
C4	C5	1.419819
C5	C11	1.413452
C5	C13	1.412321
C6	C15	1.535609
C6	C14	1.533347
C6	C20	1.461790
C6	C16	1.534780
C7	H25	1.090578
C7	H26	1.090768
C7	C17	1.488684
C8	C12	1.405612
C8	H27	1.083908
C9	C18	1.369048
C9	H28	1.084091
C10	H30	1.086134
C10	H31	1.086830
C10	H29	1.087557
C11	C12	1.365151
C11	H32	1.082755
C12	H33	1.080840
C13	H34	1.082669
C13	C19	1.366474
C14	H36	1.090581
C14	H37	1.089632
C14	H35	1.089691
C15	H40	1.089960
C15	H39	1.090579
C15	H38	1.090193
C16	H41	1.089598
C16	H42	1.089844
C16	H43	1.090599
C17	H44	1.083073
C17	C21	1.340365
C18	C19	1.405799
C18	H45	1.081881
C19	H46	1.081130
C20	C22	1.206583
C21	C22	1.410299
C21	H47	1.088632

Total SCF energy

	Value	Units
Total Energy	-870.41697452	Eh
Nuclear Repulsion	1680.80379663	Eh
Electronic Energy	-2551.22077114	Eh
One Electron Energy	-4493.33957630	Eh
Two Electron Energy	1942.11880515	Eh
Potential Energy	-1736.65773448	Eh
Kinetic Energy	866.24075997	Eh
Virial Ratio	2.00482108

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.09743	16.70632	2.60889
y	-13.31190	12.05203	-1.25987
z	-4.74029	4.57854	-0.16175
μ [Debye]			7.37548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41697452	Eh
Dispersion correction	-0.02199658	Eh
Final Single Point Energy	-870.4389711	Eh
Nuclear Repulsion	1680.80379663	Eh

Report data

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