terbinafine_CONF222_gas

Title:	terbinafine_CONF222_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433549
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_CONF222_gas
N	-1.566432	-0.877098	-0.693976
C	-2.751267	-0.116162	-0.348382
C	-2.513070	1.373070	-0.430421
C	-2.780766	2.266208	0.646003
C	-2.539571	3.657298	0.460806
C	5.203237	-3.506528	-0.740996
C	-0.501376	-0.688382	0.273026
C	-2.016627	1.872535	-1.608760
C	-3.265353	1.846931	1.910481
C	-1.878488	-2.273738	-0.893347
C	-2.041760	4.121686	-0.774617
C	-1.781728	3.244986	-1.788730
C	-2.792901	4.556565	1.522323
C	5.261682	-3.589562	-2.270974
C	5.393743	-4.904440	-0.139442
C	6.305212	-2.568097	-0.232182
C	0.801647	-1.216068	-0.227182
C	-3.493870	2.739915	2.919410
C	-3.258122	4.113896	2.726449
C	3.899285	-2.983321	-0.329246
C	1.567752	-2.068811	0.456269
C	2.828075	-2.550953	0.014823
H	-3.145942	-0.412186	0.634503
H	-3.534072	-0.377838	-1.066597
H	-0.392222	0.386704	0.447802
H	-0.740792	-1.141871	1.251831
H	-1.791639	1.182892	-2.412688
H	-3.460147	0.800156	2.094337
H	-2.620053	-2.379155	-1.686372
H	-2.276638	-2.766494	0.008686
H	-0.987255	-2.820441	-1.199366
H	-1.864793	5.182454	-0.904077
H	-1.394062	3.601622	-2.733890
H	-2.606199	5.611789	1.363272
H	4.483455	-4.246040	-2.660489
H	6.228700	-3.983735	-2.589592
H	5.131118	-2.606852	-2.724313
H	6.365404	-5.310037	-0.428215
H	5.348527	-4.873769	0.949126
H	4.622635	-5.591345	-0.488391
H	7.286629	-2.944734	-0.527677
H	6.188743	-1.565276	-0.643148
H	6.285097	-2.489713	0.854809
H	1.127797	-0.853836	-1.196701
H	-3.859914	2.387425	3.874738
H	-3.444791	4.812280	3.531367
H	1.225181	-2.432557	1.421674

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	1.444898
N1	C2	1.449929
N1	C7	1.450879
C2	C3	1.510391
C2	H23	1.099755
C2	H24	1.094116
C3	C8	1.372736
C3	C4	1.424095
C4	C5	1.423940
C4	C9	1.417576
C5	C11	1.410582
C5	C13	1.414099
C6	C14	1.533344
C6	C20	1.464095
C6	C15	1.533727
C6	C16	1.534240
C7	H25	1.094656
C7	H26	1.105003
C7	C17	1.492156
C8	C12	1.403990
C8	H27	1.082833
C9	H28	1.080502
C9	C18	1.366594
C10	H29	1.090835
C10	H30	1.102268
C10	H31	1.089416
C11	H32	1.083192
C11	C12	1.365520
C12	H33	1.082036
C13	H34	1.083352
C13	C19	1.364663
C14	H37	1.090084
C14	H36	1.091794
C14	H35	1.090102
C15	H39	1.089938
C15	H38	1.091798
C15	H40	1.090051
C16	H42	1.090004
C16	H43	1.089999
C16	H41	1.091949
C17	H44	1.085151
C17	C21	1.334613
C18	H45	1.082076
C18	C19	1.407350
C19	H46	1.081887
C20	C22	1.205328
C21	H47	1.087048
C21	C22	1.419771

Total SCF energy

	Value	Units
Total Energy	-870.02278470	Eh
Nuclear Repulsion	1589.00081397	Eh
Electronic Energy	-2459.02359867	Eh
One Electron Energy	-4329.71246667	Eh
Two Electron Energy	1870.68886800	Eh
Potential Energy	-1735.91235757	Eh
Kinetic Energy	865.88957287	Eh
Virial Ratio	2.00477337
Dispersion correction	-0.019155482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.10464	-21.10671	-0.00207
y	-21.79921	21.66757	-0.13164
z	-4.46763	4.52408	0.05645
μ [Debye]			0.36412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.0227847	Eh
Final Single Point Energy	-870.04194018
Nuclear Repulsion	1589.00081397	Eh
Dispersion correction	-0.019155482	Eh

Report data

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