terbinafine_CONF267_gas

Title:	terbinafine_CONF267_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433545
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_CONF267_gas
N	-1.903015	-0.830070	-0.802516
C	-1.367743	0.350618	-1.447780
C	-1.195286	1.513501	-0.508592
C	-2.317984	2.149439	0.095632
C	-2.104062	3.265321	0.947038
C	4.814987	-3.140860	-0.163059
C	-1.307138	-1.222781	0.447904
C	0.064507	1.975755	-0.234024
C	-3.647727	1.716708	-0.122175
C	-2.241424	-1.892291	-1.714631
C	-0.784647	3.709307	1.194157
C	0.277321	3.075645	0.619102
C	-3.214791	3.912656	1.533434
C	5.691755	-1.932452	0.191191
C	5.288688	-3.755656	-1.485492
C	4.903105	-4.187460	0.953838
C	0.116667	-1.692417	0.483319
C	-4.702327	2.364178	0.460310
C	-4.487155	3.476358	1.295481
C	3.425067	-2.700974	-0.303813
C	0.938130	-1.892681	-0.550617
C	2.281510	-2.333460	-0.406746
H	-2.066597	0.629615	-2.245206
H	-0.405506	0.174127	-1.950893
H	-1.393750	-0.387866	1.151583
H	-1.934058	-2.010819	0.881871
H	0.918141	1.479876	-0.679855
H	-3.827092	0.844949	-0.735027
H	-1.396676	-2.324598	-2.268376
H	-2.958240	-1.527021	-2.454076
H	-2.722580	-2.705776	-1.170553
H	-0.630330	4.559307	1.847759
H	1.286896	3.412499	0.813258
H	-3.040927	4.765242	2.178757
H	5.371241	-1.476560	1.127848
H	5.644541	-1.170784	-0.587044
H	6.733336	-2.240319	0.302271
H	5.233232	-3.031869	-2.298634
H	6.325021	-4.087611	-1.397566
H	4.679676	-4.616903	-1.760239
H	4.567567	-3.776079	1.905818
H	4.286671	-5.057456	0.727670
H	5.934600	-4.524185	1.074222
H	0.503022	-1.880150	1.481229
H	-5.711429	2.016116	0.282556
H	-5.330133	3.979862	1.750023
H	0.597536	-1.728857	-1.566186

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	1.439737
N1	C2	1.448070
N1	C10	1.440412
C2	H24	1.100078
C2	C3	1.504697
C2	H23	1.096414
C3	C4	1.424765
C3	C8	1.369724
C4	C9	1.415243
C4	C5	1.419805
C5	C11	1.413877
C5	C13	1.413019
C6	C20	1.464646
C6	C16	1.533165
C6	C15	1.533361
C6	C14	1.534427
C7	H25	1.095330
C7	H26	1.096522
C7	C17	1.499678
C8	H27	1.083214
C8	C12	1.408145
C9	C18	1.367731
C9	H28	1.080612
C10	H31	1.090546
C10	H30	1.092715
C10	H29	1.098691
C11	H32	1.083286
C11	C12	1.363815
C12	H33	1.081854
C13	H34	1.083316
C13	C19	1.365975
C14	H37	1.091793
C14	H35	1.089905
C14	H36	1.089962
C15	H38	1.090020
C15	H39	1.091747
C15	H40	1.090013
C16	H43	1.091722
C16	H41	1.089994
C16	H42	1.089971
C17	H44	1.086434
C17	C21	1.335639
C18	H45	1.082142
C18	C19	1.407393
C19	H46	1.082006
C20	C22	1.205564
C21	H47	1.083616
C21	C22	1.421146

Total SCF energy

	Value	Units
Total Energy	-870.01976702	Eh
Nuclear Repulsion	1641.57590475	Eh
Electronic Energy	-2511.59567177	Eh
One Electron Energy	-4434.96612854	Eh
Two Electron Energy	1923.37045677	Eh
Potential Energy	-1735.90972557	Eh
Kinetic Energy	865.88995854	Eh
Virial Ratio	2.00476944
Dispersion correction	-0.020912104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.42798	-19.32563	0.10235
y	-19.46366	19.29854	-0.16512
z	-3.41718	3.49221	0.07503
μ [Debye]			0.52934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.01976702	Eh
Final Single Point Energy	-870.04067913
Nuclear Repulsion	1641.57590475	Eh
Dispersion correction	-0.020912104	Eh

Report data

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