terbinafine_CONF69_gas

Title:	terbinafine_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466864
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_CONF69_gas
N	2.152461	-1.130993	-0.525273
C	3.321532	-0.364123	0.049653
C	2.858691	0.753150	0.927537
C	2.176278	1.870497	0.365765
C	1.666291	2.861115	1.245713
C	-4.850639	-2.288539	-1.113410
C	1.346046	-1.848809	0.535818
C	3.061397	0.679914	2.282321
C	1.977406	2.047312	-1.024924
C	2.577726	-2.041107	-1.614518
C	1.892604	2.740986	2.635661
C	2.589128	1.683650	3.145720
C	0.952423	3.958282	0.715290
C	-5.072527	-1.520046	-2.423796
C	-5.839799	-1.800122	-0.047291
C	-5.032536	-3.792691	-1.349768
C	0.019298	-2.271383	0.010244
C	1.282655	3.122904	-1.509021
C	0.752455	4.083639	-0.630370
C	-3.488105	-2.034531	-0.648304
C	-1.071899	-1.519486	0.210429
C	-2.364803	-1.824556	-0.262597
H	3.910135	-0.012000	-0.799334
H	3.931379	-1.082322	0.598029
H	1.958153	-2.686669	0.873748
H	1.236051	-1.147575	1.361658
H	3.594389	-0.165461	2.701876
H	2.422270	1.365848	-1.742766
H	1.708238	-2.532475	-2.041520
H	3.259051	-2.786373	-1.210901
H	3.083758	-1.469405	-2.388391
H	1.508661	3.508930	3.295354
H	2.771073	1.605523	4.208286
H	0.567435	4.707884	1.395102
H	-4.945549	-0.446870	-2.282825
H	-6.087645	-1.694966	-2.782492
H	-4.381027	-1.847106	-3.200127
H	-5.696671	-2.324166	0.897411
H	-5.731423	-0.731505	0.136730
H	-6.861911	-1.982870	-0.381379
H	-4.342587	-4.162975	-2.107888
H	-4.870517	-4.361949	-0.434718
H	-6.048268	-3.991854	-1.693592
H	-0.058622	-3.209322	-0.525770
H	1.153396	3.244515	-2.575974
H	0.205252	4.928517	-1.024739
H	-0.979930	-0.598668	0.784159
H	1.514997	-0.439035	-0.930045

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	1.511740
N1	C7	1.513763
N1	C10	1.481760
N1	H48	1.024210
C2	H23	1.091432
C2	H24	1.090156
C2	C3	1.494390
C3	C4	1.424689
C3	C8	1.371821
C4	C5	1.419760
C4	C9	1.415920
C5	C11	1.413366
C5	C13	1.412350
C6	C15	1.534144
C6	C16	1.533436
C6	C20	1.461965
C6	C14	1.535229
C7	H26	1.088963
C7	H25	1.091275
C7	C17	1.488307
C8	C12	1.405696
C8	H27	1.083866
C9	C18	1.368915
C9	H28	1.085170
C10	H31	1.087102
C10	H30	1.087443
C10	H29	1.086178
C11	C12	1.365015
C11	H32	1.082749
C12	H33	1.080858
C13	C19	1.366200
C13	H34	1.082711
C14	H35	1.089818
C14	H36	1.090745
C14	H37	1.089876
C15	H39	1.089748
C15	H40	1.090745
C15	H38	1.089757
C16	H43	1.090684
C16	H41	1.089902
C16	H42	1.089780
C17	H44	1.083103
C17	C21	1.340199
C18	C19	1.405757
C18	H45	1.081613
C19	H46	1.081100
C20	C22	1.206096
C21	H47	1.088821
C21	C22	1.410114

Total SCF energy

	Value	Units
Total Energy	-870.41709438	Eh
Nuclear Repulsion	1660.44198772	Eh
Electronic Energy	-2530.85908210	Eh
One Electron Energy	-4452.70014050	Eh
Two Electron Energy	1921.84105840	Eh
Potential Energy	-1736.66060693	Eh
Kinetic Energy	866.24351255	Eh
Virial Ratio	2.00481802

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.92756	18.26354	2.33598
y	-16.82599	15.80295	-1.02304
z	-9.32218	8.76763	-0.55455
μ [Debye]			6.63352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41709438	Eh
Dispersion correction	-0.02103	Eh
Final Single Point Energy	-870.43812439	Eh
Nuclear Repulsion	1660.44198772	Eh

Report data

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