pefurazoate_CONF364_water

Title:	pefurazoate_CONF364_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210908
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF364_water
O	-0.288886	-1.101973	-0.922169
O	-0.936394	-0.523624	2.162299
O	-1.937149	-0.936009	-2.429986
O	0.594278	1.246014	-2.293847
N	-0.430699	1.480330	-0.293402
N	1.751767	2.279554	-0.632596
N	3.089765	3.837751	0.158525
C	-1.623208	0.833943	-0.831455
C	-2.457981	1.758968	-1.713424
C	-0.333220	1.613148	1.163532
C	-1.292135	-0.490250	-1.511925
C	0.596476	1.630463	-1.141718
C	-2.878810	3.024992	-0.984645
C	0.048367	0.353320	1.850272
C	0.195053	-2.364834	-1.408328
C	0.059672	-3.416085	-0.330649
C	1.245113	-0.142086	2.246196
C	-1.382620	-3.719886	0.039581
C	3.027739	1.774275	-0.721829
C	1.853395	3.528469	-0.101025
C	0.978979	-1.412827	2.839490
C	-0.358865	-1.590570	2.756857
C	3.830394	2.745544	-0.215268
C	-1.562330	-4.756366	1.103077
C	-0.601325	-5.359486	1.794354
H	-2.244215	0.565413	0.029459
H	-1.917177	2.011603	-2.625935
H	-3.348959	1.209826	-2.018706
H	-1.296371	1.975138	1.524613
H	0.385565	2.382249	1.427038
H	-3.524254	3.629614	-1.621752
H	-3.438562	2.798331	-0.075465
H	-2.026422	3.646393	-0.709102
H	1.244285	-2.209713	-1.661202
H	-0.333658	-2.656456	-2.315695
H	0.622893	-3.102121	0.550965
H	0.546454	-4.319907	-0.707363
H	2.203916	0.338685	2.133276
H	-1.933358	-4.038111	-0.852524
H	-1.889962	-2.808561	0.375586
H	3.237240	0.790953	-1.106977
H	0.997323	4.170493	0.036696
H	1.689647	-2.099512	3.269026
H	-1.015372	-2.385460	3.071266
H	4.901322	2.716411	-0.098673
H	-2.594694	-5.016351	1.318512
H	-0.838510	-6.093971	2.553264
H	0.450459	-5.151272	1.642686

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	C15	1.437138
O1	C11	1.314734
O2	C14	1.355045
O2	C22	1.351078
O3	C11	1.207303
O4	C12	1.214581
N5	C10	1.466219
N5	C8	1.459245
N5	C12	1.340622
N6	C12	1.419585
N6	C19	1.375272
N6	C20	1.361134
N7	C23	1.371557
N7	C20	1.300628
C8	C9	1.526560
C8	C11	1.525167
C8	H26	1.094957
C9	C13	1.520208
C9	H27	1.090399
C9	H28	1.090227
C10	C14	1.484718
C10	H29	1.090448
C10	H30	1.085174
C13	H32	1.091470
C13	H33	1.090242
C13	H31	1.089987
C14	C17	1.354394
C15	C16	1.511572
C15	H34	1.090365
C15	H35	1.089905
C16	C18	1.519727
C16	H37	1.093510
C16	H36	1.092261
C17	C21	1.427448
C17	H38	1.078515
C18	C24	1.495864
C18	H40	1.095814
C18	H39	1.095642
C19	C23	1.358022
C19	H41	1.076639
C20	H42	1.078898
C21	C22	1.352127
C21	H43	1.077537
C22	H44	1.077824
C23	H45	1.077650
C24	C25	1.328589
C24	H46	1.086177
C25	H48	1.082869
C25	H47	1.082437

Solvation input


CPCM Dielectric	-0.04410410Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.01469926	Eh
Nuclear Repulsion	2380.26323653	Eh
Electronic Energy	-3545.27793580	Eh
One Electron Energy	-6316.68614439	Eh
Two Electron Energy	2771.40820859	Eh
Potential Energy	-2325.06956043	Eh
Kinetic Energy	1160.05486117	Eh
Virial Ratio	2.00427552
Dispersion correction	-0.029716592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.67458	9.05264	-0.62194
y	-12.76018	11.80723	-0.95295
z	4.09464	-1.97784	2.11679
μ [Debye]			6.10864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01469926	Eh
Final Single Point Energy	-1165.04441586
CPCM Dielectric	-0.0441041	Eh
Nuclear Repulsion	2380.26323653	Eh
Dispersion correction	-0.029716592	Eh

Report data

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