naftifine_CONF28_gas

Title:	naftifine_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436102
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H21N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
naftifine_CONF28_gas
N	-2.261524	-0.716543	0.736128
C	-1.909155	-0.583380	-0.665450
C	-1.128186	0.664384	-0.983460
C	-1.662455	1.962502	-0.739390
C	-0.895368	3.103748	-1.095982
C	-1.133850	-0.614545	1.646271
C	0.113629	0.549601	-1.551910
C	-3.096527	-1.870049	0.965632
C	-2.938694	2.166366	-0.161702
C	0.381326	2.932023	-1.677546
C	0.875328	1.680542	-1.901787
C	-1.425218	4.394112	-0.868995
C	-0.039617	-1.621213	1.432369
C	-3.425012	3.428290	0.041415
C	-2.662564	4.556583	-0.314070
C	1.213957	-1.277013	1.140140
C	2.344261	-2.172237	0.884481
C	3.479597	-1.658566	0.256500
C	2.340417	-3.524706	1.232031
C	4.565937	-2.467649	-0.036051
C	3.424605	-4.334194	0.942383
C	4.541758	-3.811158	0.303874
H	-2.845016	-0.576748	-1.235998
H	-1.337353	-1.450213	-1.033378
H	-1.530861	-0.706656	2.662420
H	-0.716736	0.393031	1.575401
H	0.522911	-0.437160	-1.731354
H	-3.382803	-1.918223	2.017094
H	-2.632972	-2.832245	0.698729
H	-4.014905	-1.783737	0.381427
H	-3.518693	1.309501	0.148464
H	0.958732	3.808724	-1.944902
H	1.851081	1.548821	-2.350716
H	-0.831643	5.257262	-1.145401
H	-0.313898	-2.670696	1.500791
H	-4.402482	3.561918	0.486116
H	-3.058515	5.549296	-0.145023
H	1.435007	-0.216971	1.042999
H	3.504953	-0.608425	-0.010533
H	1.488176	-3.946770	1.749290
H	5.433670	-2.047232	-0.527349
H	3.403295	-5.378952	1.224007
H	5.389126	-4.446154	0.081804

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	C8	1.442386
N1	C6	1.452726
N1	C2	1.451316
C2	C3	1.505974
C2	H24	1.101693
C2	H23	1.096086
C3	C4	1.424824
C3	C7	1.370553
C4	C9	1.415652
C4	C5	1.420571
C5	C12	1.413260
C5	C10	1.413384
C6	H26	1.092802
C6	H25	1.094834
C6	C13	1.502159
C7	C11	1.407703
C7	H27	1.083240
C8	H28	1.090801
C8	H29	1.100882
C8	H30	1.091862
C9	C14	1.367558
C9	H31	1.080194
C10	C11	1.364011
C10	H32	1.083274
C11	H33	1.082119
C12	H34	1.083402
C12	C15	1.365783
C13	C16	1.332411
C13	H35	1.086888
C14	H36	1.082157
C14	C15	1.407388
C15	H37	1.082050
C16	H38	1.087193
C16	C17	1.464368
C17	C18	1.395423
C17	C19	1.396416
C18	H39	1.083857
C18	C20	1.385762
C19	C21	1.383702
C19	H40	1.082594
C20	H41	1.082167
C20	C22	1.386056
C21	H42	1.082259
C21	C22	1.388989
C22	H43	1.081928

Total SCF energy

	Value	Units
Total Energy	-867.66193959	Eh
Nuclear Repulsion	1647.05429375	Eh
Electronic Energy	-2514.71623334	Eh
One Electron Energy	-4443.54817291	Eh
Two Electron Energy	1928.83193957	Eh
Potential Energy	-1731.31852828	Eh
Kinetic Energy	863.65658869	Eh
Virial Ratio	2.00463767
Dispersion correction	-0.020401334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.27836	4.30360	0.02525
y	-7.15153	6.84803	-0.30349
z	3.23813	-3.18990	0.04823
μ [Debye]			0.78373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66193959	Eh
Final Single Point Energy	-867.68234093
Nuclear Repulsion	1647.05429375	Eh
Dispersion correction	-0.020401334	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License