pefurazoate_CONF107_gas

Title:	pefurazoate_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435635
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF107_gas
O	-0.143021	-1.630871	0.152442
O	-2.883037	-0.619072	-0.962377
O	-1.044793	-1.546160	2.197965
O	-0.358598	2.928681	-1.187269
N	-0.519383	1.150241	0.206503
N	1.527586	1.721229	-0.811283
N	3.386980	0.659510	-1.339428
C	0.074168	0.401593	1.307613
C	-0.131798	1.073936	2.662817
C	-1.976385	1.302190	0.207010
C	-0.447487	-1.033173	1.293114
C	0.151503	1.995556	-0.619545
C	0.428334	2.488141	2.697483
C	-2.612156	0.704507	-0.994590
C	-0.540989	-2.988779	-0.040340
C	0.263727	-3.991626	0.769187
C	-2.981518	1.220871	-2.190801
C	1.781546	-3.787656	0.728572
C	2.494281	2.686075	-0.982581
C	2.129812	0.517552	-1.060544
C	-3.515105	0.136189	-2.946948
C	-3.426837	-0.950712	-2.147651
C	3.630132	2.005900	-1.285011
C	2.283134	-2.745761	1.681093
C	3.135936	-1.772125	1.387326
H	1.150934	0.334381	1.141506
H	-1.186592	1.077337	2.944542
H	0.368602	0.459480	3.413789
H	-2.245417	2.356550	0.270295
H	-2.367017	0.823059	1.105621
H	1.478808	2.513531	2.401366
H	-0.117604	3.165111	2.039454
H	0.363705	2.899531	3.704129
H	-0.384778	-3.155263	-1.106215
H	-1.608005	-3.096363	0.165638
H	0.020679	-4.974436	0.355799
H	-0.080921	-4.007875	1.804562
H	-2.871067	2.247389	-2.496993
H	2.119819	-3.567885	-0.288215
H	2.250283	-4.738452	1.002184
H	2.281562	3.734595	-0.871921
H	1.583981	-0.411975	-1.041707
H	-3.910707	0.165329	-3.948215
H	-3.708350	-1.982393	-2.278072
H	4.612180	2.410193	-1.469849
H	1.929306	-2.842026	2.704923
H	3.486261	-1.085520	2.146992
H	3.530832	-1.622259	0.389910

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.323282
O1	C15	1.428096
O2	C22	1.345577
O2	C14	1.351398
O3	C11	1.199452
O4	C12	1.205502
N5	C8	1.457813
N5	C10	1.464904
N5	C12	1.359044
N6	C12	1.416200
N6	C19	1.376506
N6	C20	1.368812
N7	C23	1.369252
N7	C20	1.295531
C8	H26	1.091574
C8	C9	1.526776
C8	C11	1.526724
C9	H27	1.091774
C9	H28	1.091749
C9	C13	1.521488
C10	H29	1.089981
C10	H30	1.090716
C10	C14	1.485016
C13	H31	1.091708
C13	H33	1.089383
C13	H32	1.090568
C14	C17	1.354245
C15	H34	1.090050
C15	H35	1.092028
C15	C16	1.519409
C16	C18	1.532001
C16	H37	1.091351
C16	H36	1.093562
C17	H38	1.076890
C17	C21	1.425836
C18	H40	1.094802
C18	H39	1.093885
C18	C24	1.498143
C19	H41	1.075588
C19	C23	1.358035
C20	H42	1.078103
C21	H43	1.076980
C21	C22	1.352043
C22	H44	1.077323
C23	H45	1.077978
C24	C25	1.327229
C24	H46	1.087515
C25	H47	1.082241
C25	H48	1.083163

Total SCF energy

	Value	Units
Total Energy	-1164.99689319	Eh
Nuclear Repulsion	2396.67689558	Eh
Electronic Energy	-3561.67378877	Eh
One Electron Energy	-6349.85751293	Eh
Two Electron Energy	2788.18372415	Eh
Potential Energy	-2325.08287329	Eh
Kinetic Energy	1160.08598010	Eh
Virial Ratio	2.00423323
Dispersion correction	-0.030359259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.84382	-6.45922	-0.61540
y	-8.29837	7.75071	-0.54767
z	11.72523	-11.29850	0.42674
μ [Debye]			2.35821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99689319	Eh
Final Single Point Energy	-1165.02725245
Nuclear Repulsion	2396.67689558	Eh
Dispersion correction	-0.030359259	Eh

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