terbinafine_CONF220_gas

Title:	terbinafine_CONF220_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433550
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_CONF220_gas
N	-1.630349	-1.104580	0.000827
C	-2.803902	-0.252243	0.009201
C	-2.580358	1.002749	0.819070
C	-2.729957	2.314690	0.286547
C	-2.485866	3.432584	1.133956
C	5.180181	-3.481889	-0.555886
C	-0.508640	-0.486694	-0.680719
C	-2.201965	0.850410	2.129875
C	-3.097318	2.577413	-1.057165
C	-1.932018	-2.413790	-0.530011
C	-2.108574	3.222075	2.476694
C	-1.969839	1.954480	2.965203
C	-2.616099	4.742214	0.616558
C	5.899642	-3.793937	-1.873316
C	4.898984	-4.784533	0.204114
C	6.055318	-2.561886	0.303831
C	0.770790	-1.197813	-0.390511
C	-3.211394	3.854826	-1.528683
C	-2.969273	4.954626	-0.684331
C	3.909803	-2.811894	-0.841082
C	1.619631	-1.623949	-1.328208
C	2.859188	-2.260511	-1.054296
H	-3.618964	-0.818036	0.469978
H	-3.147125	-0.023807	-1.010520
H	-0.666974	-0.418926	-1.772082
H	-0.417049	0.541523	-0.316788
H	-2.067538	-0.150663	2.520068
H	-3.293180	1.757560	-1.733112
H	-2.262192	-2.393642	-1.581492
H	-2.722606	-2.880987	0.058755
H	-1.053610	-3.056035	-0.473726
H	-1.927957	4.080424	3.112176
H	-1.678578	1.793775	3.994794
H	-2.425850	5.580787	1.275476
H	5.297936	-4.445356	-2.507081
H	6.848090	-4.296449	-1.674236
H	6.110763	-2.882234	-2.432194
H	5.834892	-5.297767	0.433369
H	4.381469	-4.587395	1.142869
H	4.278376	-5.458268	-0.386578
H	7.005502	-3.049899	0.529695
H	6.269400	-1.626247	-0.212722
H	5.565132	-2.320575	1.246953
H	1.007778	-1.344988	0.657895
H	-3.490795	4.022868	-2.560431
H	-3.063091	5.961578	-1.068511
H	1.370213	-1.480363	-2.376194

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	1.450696
N1	C2	1.450440
N1	C10	1.444584
C2	H24	1.099916
C2	C3	1.510253
C2	H23	1.093967
C3	C8	1.372807
C3	C4	1.423780
C4	C5	1.423857
C4	C9	1.417582
C5	C13	1.414140
C5	C11	1.410535
C6	C20	1.464271
C6	C14	1.533173
C6	C15	1.534129
C6	C16	1.533422
C7	C17	1.492264
C7	H25	1.104869
C7	H26	1.094562
C8	C12	1.403790
C8	H27	1.082806
C9	C18	1.366428
C9	H28	1.080475
C10	H30	1.090847
C10	H29	1.102285
C10	H31	1.089609
C11	C12	1.365535
C11	H32	1.083154
C12	H33	1.081997
C13	H34	1.083315
C13	C19	1.364611
C14	H37	1.090009
C14	H36	1.091652
C14	H35	1.089979
C15	H38	1.091738
C15	H39	1.089929
C15	H40	1.089950
C16	H43	1.089951
C16	H42	1.089990
C16	H41	1.091797
C17	H44	1.084887
C17	C21	1.334690
C18	H45	1.082038
C18	C19	1.407520
C19	H46	1.081826
C20	C22	1.205519
C21	H47	1.086785
C21	C22	1.420120

Total SCF energy

	Value	Units
Total Energy	-870.02252399	Eh
Nuclear Repulsion	1592.39599153	Eh
Electronic Energy	-2462.41851552	Eh
One Electron Energy	-4336.50782670	Eh
Two Electron Energy	1874.08931119	Eh
Potential Energy	-1735.91305162	Eh
Kinetic Energy	865.89052764	Eh
Virial Ratio	2.00477196
Dispersion correction	-0.019224585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.81988	-20.83520	-0.01532
y	-21.42478	21.35074	-0.07404
z	-4.40472	4.32341	-0.08131
μ [Debye]			0.28223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02252399	Eh
Final Single Point Energy	-870.04174857
Nuclear Repulsion	1592.39599153	Eh
Dispersion correction	-0.019224585	Eh

Report data

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