terbinafine_CONF89_gas

Title:	terbinafine_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433516
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_CONF89_gas
N	-1.701209	-1.072811	0.185238
C	-2.938689	-0.353467	-0.044674
C	-3.015229	0.935206	0.729621
C	-2.112942	2.005627	0.464255
C	-2.238250	3.212085	1.202661
C	4.908147	-2.577429	-1.278069
C	-1.504879	-2.172541	-0.729976
C	-3.974246	1.091983	1.695025
C	-1.098541	1.924452	-0.519466
C	-1.545473	-1.477198	1.565164
C	-3.243612	3.323654	2.190343
C	-4.093832	2.285339	2.432562
C	-1.358505	4.284864	0.933435
C	5.340617	-3.708424	-0.335841
C	5.729813	-1.315890	-0.984888
C	5.125234	-3.007624	-2.733905
C	-0.063601	-2.511556	-0.960683
C	-0.266058	2.982310	-0.760762
C	-0.394018	4.176641	-0.027533
C	3.489432	-2.286973	-1.059786
C	0.961717	-1.726021	-0.625587
C	2.322770	-2.049536	-0.869642
H	-3.824478	-0.963692	0.202557
H	-3.009970	-0.134231	-1.114982
H	-2.042889	-3.083349	-0.412446
H	-1.944373	-1.908349	-1.699017
H	-4.658642	0.276792	1.898284
H	-0.966136	1.006717	-1.073575
H	-0.597491	-1.996644	1.696849
H	-2.349814	-2.150019	1.903677
H	-1.538333	-0.606875	2.219893
H	-3.329150	4.247095	2.750199
H	-4.862341	2.371659	3.189219
H	-1.462478	5.200117	1.503613
H	5.195895	-3.428453	0.707503
H	6.397730	-3.938718	-0.482772
H	4.767042	-4.616452	-0.522159
H	5.438062	-0.495972	-1.641190
H	5.591698	-0.986828	0.044998
H	6.792634	-1.512442	-1.139111
H	4.551640	-3.903968	-2.970098
H	4.821881	-2.222446	-3.426365
H	6.180781	-3.224884	-2.908960
H	0.128752	-3.456397	-1.457706
H	0.502663	2.898454	-1.517774
H	0.274206	5.004322	-0.225542
H	0.761919	-0.778177	-0.134750

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	1.446367
N1	C7	1.444150
N1	C2	1.449714
C2	C3	1.505347
C2	H24	1.094854
C2	H23	1.103685
C3	C4	1.424901
C3	C8	1.369780
C4	C5	1.420030
C4	C9	1.415382
C5	C13	1.413255
C5	C11	1.413760
C6	C20	1.464501
C6	C16	1.533510
C6	C14	1.534266
C6	C15	1.533809
C7	H25	1.104469
C7	H26	1.096354
C7	C17	1.498479
C8	C12	1.407963
C8	H27	1.083627
C9	H28	1.080188
C9	C18	1.367595
C10	H29	1.088960
C10	H30	1.101927
C10	H31	1.089120
C11	H32	1.083281
C11	C12	1.363687
C12	H33	1.081937
C13	H34	1.083329
C13	C19	1.365799
C14	H35	1.089906
C14	H36	1.091839
C14	H37	1.090054
C15	H38	1.090008
C15	H40	1.091790
C15	H39	1.089965
C16	H42	1.089967
C16	H43	1.091799
C16	H41	1.090060
C17	H44	1.084784
C17	C21	1.334403
C18	C19	1.407276
C18	H45	1.082142
C19	H46	1.082029
C20	C22	1.205666
C21	H47	1.085932
C21	C22	1.420102

Total SCF energy

	Value	Units
Total Energy	-870.02420359	Eh
Nuclear Repulsion	1630.46678032	Eh
Electronic Energy	-2500.49098391	Eh
One Electron Energy	-4412.79405027	Eh
Two Electron Energy	1912.30306637	Eh
Potential Energy	-1735.91061198	Eh
Kinetic Energy	865.88640839	Eh
Virial Ratio	2.00477868
Dispersion correction	-0.020325724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.72237	-19.87423	-0.15185
y	-17.50296	17.28299	-0.21997
z	-4.43137	4.44810	0.01673
μ [Debye]			0.68075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02420359	Eh
Final Single Point Energy	-870.04452931
Nuclear Repulsion	1630.46678032	Eh
Dispersion correction	-0.020325724	Eh

Report data

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