naftifine_CONF89_gas

Title:	naftifine_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436079
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_CONF89_gas
N	-1.715297	-1.305506	-0.709278
C	-1.879136	-0.379415	0.395756
C	-2.285521	1.001124	-0.043457
C	-1.390775	1.835431	-0.773384
C	-1.806422	3.142625	-1.139142
C	-1.069335	-2.534661	-0.287466
C	-3.528811	1.477792	0.278462
C	-2.954544	-1.544956	-1.410072
C	-0.087017	1.422069	-1.134808
C	-3.101810	3.585412	-0.787338
C	-3.946230	2.769813	-0.093515
C	-0.913454	3.983208	-1.841384
C	0.386693	-2.323732	-0.024926
C	0.758023	2.261819	-1.805468
C	0.342650	3.557036	-2.165996
C	0.992723	-2.572214	1.134884
C	2.416045	-2.387069	1.429676
C	3.247097	-1.579968	0.649942
C	2.974208	-3.032627	2.532708
C	4.590368	-1.444807	0.951033
C	4.320053	-2.899958	2.835555
C	5.135260	-2.107163	2.043263
H	-0.931001	-0.323282	0.938121
H	-2.623093	-0.751086	1.122734
H	-1.171506	-3.257951	-1.102534
H	-1.554788	-2.991580	0.592862
H	-4.209058	0.844155	0.835275
H	-3.352534	-0.610132	-1.802665
H	-3.734486	-2.002720	-0.779696
H	-2.778145	-2.207356	-2.258032
H	0.240227	0.423211	-0.886190
H	-3.411660	4.583214	-1.073442
H	-4.937226	3.109854	0.176488
H	-1.241311	4.978472	-2.116226
H	0.954582	-1.952509	-0.873155
H	1.753470	1.927748	-2.067650
H	1.019395	4.211061	-2.699837
H	0.394454	-2.970934	1.950583
H	2.837105	-1.035460	-0.191235
H	2.344466	-3.654880	3.157482
H	5.215640	-0.810820	0.336089
H	4.731422	-3.415885	3.693129
H	6.185773	-1.998384	2.277813

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	1.451064
N1	C6	1.451211
N1	C8	1.443670
C2	H23	1.093742
C2	H24	1.104585
C2	C3	1.504641
C3	C7	1.369896
C3	C4	1.424581
C4	C5	1.419612
C4	C9	1.414666
C5	C12	1.413193
C5	C10	1.413456
C6	H26	1.104272
C6	H25	1.094497
C6	C13	1.494468
C7	C11	1.407808
C7	H27	1.083639
C8	H30	1.090379
C8	H28	1.089230
C8	H29	1.102375
C9	H31	1.080100
C9	C14	1.367135
C10	C11	1.363685
C10	H32	1.083269
C11	H33	1.081944
C12	C15	1.365574
C12	H34	1.083318
C13	H35	1.086185
C13	C16	1.331982
C14	H36	1.082247
C14	C15	1.407161
C15	H37	1.081998
C16	C17	1.465274
C16	H38	1.087322
C17	C19	1.394622
C17	C18	1.396440
C18	C20	1.383221
C18	H39	1.082664
C19	C21	1.385863
C19	H40	1.083566
C20	H41	1.082156
C20	C22	1.388737
C21	H42	1.082053
C21	C22	1.385934
C22	H43	1.081861

Total SCF energy

	Value	Units
Total Energy	-867.66384087	Eh
Nuclear Repulsion	1618.50327639	Eh
Electronic Energy	-2486.16711726	Eh
One Electron Energy	-4386.34695261	Eh
Two Electron Energy	1900.17983534	Eh
Potential Energy	-1731.32454344	Eh
Kinetic Energy	863.66070257	Eh
Virial Ratio	2.00463508
Dispersion correction	-0.019001364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.88331	3.77099	-0.11233
y	-7.45985	7.22271	-0.23714
z	-0.60494	0.69556	0.09062
μ [Debye]			0.70561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66384087	Eh
Final Single Point Energy	-867.68284223
Nuclear Repulsion	1618.50327639	Eh
Dispersion correction	-0.019001364	Eh

Report data

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