terbinafine_CONF87_gas

Title:	terbinafine_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433518
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_CONF87_gas
N	-1.746859	-1.102680	0.109981
C	-2.967764	-0.348155	-0.088290
C	-3.014151	0.905737	0.743917
C	-2.074721	1.957387	0.538235
C	-2.165746	3.129079	1.335243
C	4.879060	-2.487225	-1.350937
C	-1.544643	-2.144201	-0.868511
C	-3.977358	1.047795	1.707266
C	-1.055212	1.891932	-0.441505
C	-1.604680	-1.585162	1.465402
C	-3.177466	3.226713	2.317975
C	-4.065289	2.207896	2.500602
C	-1.245571	4.181897	1.129490
C	5.067778	-3.935521	-1.816925
C	5.644360	-2.263238	-0.040691
C	5.402237	-1.524564	-2.424784
C	-0.099927	-2.472326	-1.098466
C	-0.182437	2.929549	-0.619971
C	-0.274405	4.087951	0.173811
C	3.455407	-2.226405	-1.128161
C	0.917568	-1.701594	-0.709178
C	2.284289	-2.004411	-0.947267
H	-3.868426	-0.947500	0.130261
H	-3.032250	-0.078637	-1.147560
H	-2.089408	-3.071114	-0.616404
H	-1.970208	-1.817610	-1.824645
H	-4.688830	0.246043	1.866294
H	-0.951169	1.001760	-1.044302
H	-0.663064	-2.121388	1.573405
H	-2.417996	-2.266614	1.762409
H	-1.591175	-0.752584	2.167598
H	-3.237874	4.124075	2.921835
H	-4.838805	2.283684	3.253294
H	-1.324239	5.070562	1.744100
H	4.700747	-4.640337	-1.070777
H	6.126381	-4.142100	-1.986007
H	4.533285	-4.123183	-2.748277
H	6.709995	-2.448646	-0.189618
H	5.524642	-1.239892	0.314973
H	5.290037	-2.934025	0.741997
H	6.465099	-1.699488	-2.603423
H	4.872574	-1.661881	-3.367556
H	5.276091	-0.486533	-2.117043
H	0.101435	-3.390714	-1.639491
H	0.590259	2.856771	-1.374078
H	0.425136	4.899926	0.025067
H	0.705186	-0.783233	-0.169835

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	1.445742
N1	C7	1.443296
N1	C2	1.448871
C2	C3	1.505645
C2	H24	1.094921
C2	H23	1.103708
C3	C8	1.369668
C3	C4	1.425062
C4	C5	1.419989
C4	C9	1.415476
C5	C13	1.413323
C5	C11	1.413815
C6	C20	1.464392
C6	C14	1.533076
C6	C15	1.533818
C6	C16	1.534137
C7	H25	1.104307
C7	H26	1.096339
C7	C17	1.499250
C8	C12	1.408172
C8	H27	1.083646
C9	H28	1.080090
C9	C18	1.367565
C10	H29	1.088964
C10	H30	1.101850
C10	H31	1.089242
C11	H32	1.083307
C11	C12	1.363661
C12	H33	1.081950
C13	H34	1.083356
C13	C19	1.365764
C14	H36	1.091744
C14	H37	1.090099
C14	H35	1.090052
C15	H40	1.090000
C15	H38	1.091849
C15	H39	1.089985
C16	H43	1.090012
C16	H41	1.091873
C16	H42	1.090054
C17	H44	1.084754
C17	C21	1.334492
C18	C19	1.407282
C18	H45	1.082143
C19	H46	1.082029
C20	C22	1.205621
C21	C22	1.419969
C21	H47	1.085994

Total SCF energy

	Value	Units
Total Energy	-870.02401595	Eh
Nuclear Repulsion	1634.29741715	Eh
Electronic Energy	-2504.32143310	Eh
One Electron Energy	-4420.46399745	Eh
Two Electron Energy	1916.14256435	Eh
Potential Energy	-1735.91260137	Eh
Kinetic Energy	865.88858542	Eh
Virial Ratio	2.00477594
Dispersion correction	-0.020443947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.46092	-19.60897	-0.14805
y	-17.07242	16.85808	-0.21435
z	-5.11424	5.11167	-0.00257
μ [Debye]			0.66219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02401595	Eh
Final Single Point Energy	-870.04445989
Nuclear Repulsion	1634.29741715	Eh
Dispersion correction	-0.020443947	Eh

Report data

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