naftifine_CONF29_gas

Title:	naftifine_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466677
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H22N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
naftifine_CONF29_gas
N	1.595243	-1.077379	0.638103
C	1.621450	0.082199	-0.331643
C	1.055088	1.315287	0.292745
C	1.748529	1.961818	1.355646
C	1.132465	3.073463	1.987797
C	0.190439	-1.551660	0.962679
C	-0.150243	1.805111	-0.140495
C	2.474304	-2.182516	0.184887
C	3.026067	1.556891	1.812610
C	-0.118907	3.533689	1.519400
C	-0.741513	2.926546	0.466964
C	1.789137	3.709986	3.063972
C	-0.496963	-2.179169	-0.194703
C	3.638786	2.196239	2.856531
C	3.009851	3.276814	3.499056
C	-1.582727	-1.631055	-0.751286
C	-2.391672	-2.161772	-1.841163
C	-2.239838	-3.456582	-2.344021
C	-3.362226	-1.333579	-2.406421
C	-3.029543	-3.899879	-3.387751
C	-4.150675	-1.775489	-3.455489
C	-3.985138	-3.060277	-3.948272
H	1.053695	-0.230566	-1.207242
H	2.661924	0.208602	-0.635466
H	-0.349827	-0.679474	1.328550
H	0.308177	-2.248941	1.794894
H	-0.656221	1.324804	-0.969564
H	2.406247	-3.014104	0.881961
H	3.501809	-1.830094	0.141002
H	2.165085	-2.507793	-0.804442
H	3.575594	0.770735	1.305176
H	-0.576363	4.387161	2.003807
H	-1.689136	3.297420	0.102263
H	1.311654	4.557405	3.539405
H	-0.131793	-3.143250	-0.531367
H	4.621328	1.879775	3.179658
H	3.503733	3.773140	4.322707
H	-1.923408	-0.677124	-0.354966
H	-1.516418	-4.134543	-1.909365
H	-3.502009	-0.330854	-2.019797
H	-2.909049	-4.906997	-3.763021
H	-4.896967	-1.120403	-3.883424
H	-4.603543	-3.413222	-4.762306
H	1.976886	-0.721998	1.518182

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	C6	1.517816
N1	C8	1.483065
N1	H44	1.022979
N1	C2	1.511858
C2	H23	1.089422
C2	H24	1.091271
C2	C3	1.493698
C3	C4	1.424297
C3	C7	1.371294
C4	C9	1.415940
C4	C5	1.419473
C5	C12	1.412279
C5	C10	1.413200
C6	H26	1.092083
C6	C13	1.485201
C6	H25	1.089246
C7	H27	1.083542
C7	C11	1.405782
C8	H28	1.087236
C8	H30	1.086367
C8	H29	1.087149
C9	H31	1.085132
C9	C14	1.368927
C10	H32	1.082742
C10	C11	1.365241
C11	H33	1.080992
C12	H34	1.082657
C12	C15	1.366411
C13	H35	1.084502
C13	C16	1.337571
C14	H36	1.081642
C14	C15	1.405717
C15	H37	1.081046
C16	C17	1.457355
C16	H38	1.087712
C17	C19	1.395491
C17	C18	1.397302
C18	H39	1.082540
C18	C20	1.381853
C19	H40	1.083732
C19	C21	1.384731
C20	C22	1.390064
C20	H41	1.081496
C21	C22	1.385972
C21	H42	1.081304
C22	H43	1.081502

Total SCF energy

	Value	Units
Total Energy	-868.05624800	Eh
Nuclear Repulsion	1639.58801868	Eh
Electronic Energy	-2507.64426668	Eh
One Electron Energy	-4408.57923371	Eh
Two Electron Energy	1900.93496703	Eh
Potential Energy	-1732.06283890	Eh
Kinetic Energy	864.00659090	Eh
Virial Ratio	2.00468707

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.36428	-2.65110	1.71318
y	-8.40904	7.30113	-1.10791
z	-0.57580	1.28828	0.71248
μ [Debye]			5.49291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.056248	Eh
Dispersion correction	-0.02038098	Eh
Final Single Point Energy	-868.07662898	Eh
Nuclear Repulsion	1639.58801868	Eh

Report data

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