naftifine_CONF99_gas

Title:	naftifine_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436073
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_CONF99_gas
N	-1.568931	-1.174514	-0.020608
C	-2.383520	-0.773645	-1.148610
C	-2.548162	0.721041	-1.231332
C	-1.421820	1.570646	-1.434170
C	-1.620954	2.974703	-1.503487
C	-1.126715	-2.547602	-0.068018
C	-3.793721	1.278157	-1.112242
C	-2.159936	-0.829577	1.251904
C	-0.104777	1.073574	-1.583995
C	-2.926546	3.500985	-1.371625
C	-3.991769	2.670724	-1.182853
C	-0.509716	3.823850	-1.708629
C	0.198183	-2.769854	0.601380
C	0.949681	1.920187	-1.788535
C	0.748926	3.312029	-1.847948
C	1.036956	-1.795927	0.950573
C	2.354472	-1.943142	1.572141
C	2.834668	-3.150134	2.085429
C	3.179024	-0.820380	1.660697
C	4.094299	-3.230629	2.651847
C	4.441947	-0.898519	2.225966
C	4.906497	-2.105838	2.723445
H	-3.384323	-1.238355	-1.130338
H	-1.898323	-1.133087	-2.061810
H	-1.029515	-2.852932	-1.116299
H	-1.870262	-3.241988	0.361217
H	-4.648924	0.631734	-0.953839
H	-2.316165	0.246232	1.322683
H	-1.491696	-1.118613	2.061981
H	-3.130023	-1.324624	1.419828
H	0.074088	0.010560	-1.519725
H	-3.067733	4.573716	-1.424639
H	-4.990446	3.074624	-1.082645
H	-0.673419	4.893741	-1.756292
H	0.461439	-3.811285	0.760836
H	1.947199	1.516483	-1.903878
H	1.591524	3.972106	-2.006376
H	0.730150	-0.774453	0.745890
H	2.214252	-4.036812	2.054526
H	2.821173	0.127545	1.275770
H	4.444534	-4.175710	3.046233
H	5.062360	-0.013409	2.280073
H	5.890208	-2.171092	3.169117

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	1.444837
N1	C6	1.443320
N1	C2	1.447978
C2	H24	1.094783
C2	H23	1.103583
C2	C3	1.506000
C3	C7	1.369663
C3	C4	1.425348
C4	C5	1.419801
C4	C9	1.415673
C5	C12	1.413501
C5	C10	1.413835
C6	H25	1.096160
C6	H26	1.104209
C6	C13	1.500948
C7	C11	1.408351
C7	H27	1.083663
C8	H28	1.089395
C8	H30	1.101970
C8	H29	1.089179
C9	H31	1.079871
C9	C14	1.367652
C10	H32	1.083280
C10	C11	1.363697
C11	H33	1.081912
C12	C15	1.365851
C12	H34	1.083392
C13	C16	1.331920
C13	H35	1.085960
C14	H36	1.082277
C14	C15	1.407500
C15	H37	1.082022
C16	C17	1.464195
C16	H38	1.086018
C17	C18	1.396740
C17	C19	1.395823
C18	C20	1.383466
C18	H39	1.082621
C19	C21	1.385860
C19	H40	1.083876
C20	C22	1.389225
C20	H41	1.082304
C21	H42	1.082247
C21	C22	1.385969
C22	H43	1.081928

Total SCF energy

	Value	Units
Total Energy	-867.66238134	Eh
Nuclear Repulsion	1630.81911741	Eh
Electronic Energy	-2498.48149875	Eh
One Electron Energy	-4411.09191917	Eh
Two Electron Energy	1912.61042042	Eh
Potential Energy	-1731.31082406	Eh
Kinetic Energy	863.64844272	Eh
Virial Ratio	2.00464765
Dispersion correction	-0.019572708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.11477	2.82126	-0.29351
y	-6.45888	6.28081	-0.17807
z	3.31069	-3.33214	-0.02144
μ [Debye]			0.87431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66238134	Eh
Final Single Point Energy	-867.68195405
Nuclear Repulsion	1630.81911741	Eh
Dispersion correction	-0.019572708	Eh

Report data

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