terbinafine_CONF114_gas

Title:	terbinafine_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433568
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_CONF114_gas
N	-2.211219	-1.243399	-0.129594
C	-1.933967	-0.688999	1.183869
C	-2.278074	0.770843	1.302490
C	-1.560226	1.759235	0.569397
C	-1.910678	3.126374	0.725389
C	4.659691	-2.076963	-0.877166
C	-1.722593	-2.606607	-0.238103
C	-3.287094	1.164123	2.141972
C	-0.491377	1.435135	-0.298795
C	-3.609877	-1.154652	-0.480162
C	-2.964657	3.479964	1.598306
C	-3.637744	2.519214	2.294116
C	-1.191739	4.111883	0.011940
C	5.072696	-1.303223	0.381872
C	5.214737	-1.374997	-2.122048
C	5.200662	-3.510547	-0.804970
C	-0.223115	-2.689560	-0.152992
C	0.190753	2.412293	-0.969426
C	-0.163441	3.766107	-0.818024
C	3.198311	-2.113271	-0.954188
C	0.576335	-2.122532	-1.059991
C	1.993546	-2.135862	-0.997279
H	-0.868079	-0.826863	1.390568
H	-2.473080	-1.241644	1.973785
H	-2.170499	-3.267000	0.524000
H	-2.049661	-2.998561	-1.205511
H	-3.831267	0.413323	2.702823
H	-0.216268	0.400334	-0.439723
H	-3.760219	-1.539158	-1.489611
H	-3.937297	-0.116203	-0.472416
H	-4.270236	-1.720609	0.197495
H	-3.226497	4.525262	1.709461
H	-4.442645	2.790871	2.964221
H	-1.468428	5.151844	0.137269
H	6.160940	-1.262361	0.460039
H	4.685766	-1.781212	1.281808
H	4.695329	-0.281051	0.356917
H	4.842433	-0.353290	-2.197600
H	6.304696	-1.335460	-2.076522
H	4.932834	-1.904271	-3.032308
H	6.290424	-3.497858	-0.742696
H	4.817218	-4.032353	0.071874
H	4.918888	-4.084475	-1.687770
H	0.218508	-3.221080	0.682205
H	1.008176	2.141578	-1.624955
H	0.380768	4.529504	-1.358464
H	0.130931	-1.593012	-1.898617

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	C2	1.452382
N1	C10	1.444652
N1	C7	1.452193
C2	H23	1.094463
C2	H24	1.104548
C2	C3	1.504533
C3	C8	1.370226
C3	C4	1.424658
C4	C5	1.419936
C4	C9	1.414651
C5	C13	1.413192
C5	C11	1.413464
C6	C16	1.533957
C6	C20	1.463859
C6	C14	1.534413
C6	C15	1.533155
C7	C17	1.504181
C7	H26	1.093837
C7	H25	1.103422
C8	H27	1.083688
C8	C12	1.407968
C9	C18	1.367437
C9	H28	1.079981
C10	H30	1.088871
C10	H29	1.090612
C10	H31	1.102543
C11	H32	1.083311
C11	C12	1.363906
C12	H33	1.081991
C13	H34	1.083413
C13	C19	1.365942
C14	H37	1.089892
C14	H35	1.091813
C14	H36	1.089988
C15	H38	1.090048
C15	H39	1.091626
C15	H40	1.090034
C16	H42	1.090030
C16	H41	1.091614
C16	H43	1.090012
C17	H44	1.084020
C17	C21	1.335398
C18	C19	1.407547
C18	H45	1.082213
C19	H46	1.082134
C20	C22	1.205747
C21	H47	1.087230
C21	C22	1.418660

Total SCF energy

	Value	Units
Total Energy	-870.02159623	Eh
Nuclear Repulsion	1656.58307457	Eh
Electronic Energy	-2526.60467080	Eh
One Electron Energy	-4465.02853300	Eh
Two Electron Energy	1938.42386220	Eh
Potential Energy	-1735.90955955	Eh
Kinetic Energy	865.88796332	Eh
Virial Ratio	2.00477387
Dispersion correction	-0.020814625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.67553	-15.62215	0.05337
y	-14.22553	13.99126	-0.23427
z	-3.51056	3.61012	0.09956
μ [Debye]			0.66108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02159623	Eh
Final Single Point Energy	-870.04241086
Nuclear Repulsion	1656.58307457	Eh
Dispersion correction	-0.020814625	Eh

Report data

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