pefurazoate_CONF191_water

Title:	pefurazoate_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435396
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_CONF191_water
O	0.459673	-0.938662	0.715109
O	-1.737262	-0.447081	-1.672659
O	-0.486684	-0.592630	2.707256
O	-0.227099	2.883365	-1.849644
N	-0.375130	1.618285	0.033227
N	1.704275	2.329404	-0.807137
N	3.802510	1.661095	-0.768124
C	0.154258	1.304087	1.356881
C	-0.418272	2.206568	2.447971
C	-1.817066	1.439176	-0.146372
C	-0.019290	-0.177947	1.675991
C	0.291124	2.302583	-0.918570
C	-0.236297	3.680679	2.124434
C	-2.179481	0.042930	-0.490723
C	0.383991	-2.365490	0.868273
C	1.013476	-2.989299	-0.356433
C	-2.906641	-0.898252	0.156711
C	0.922192	-4.515811	-0.315779
C	2.472732	3.449641	-1.031775
C	2.564909	1.279738	-0.666822
C	-2.909068	-2.053059	-0.684550
C	-2.181052	-1.722062	-1.774206
C	3.757218	3.016277	-0.983506
C	-0.485893	-5.011428	-0.414482
C	-1.115429	-5.719549	0.515262
H	1.232535	1.471511	1.351430
H	-1.470367	1.988636	2.640146
H	0.111317	1.970417	3.371743
H	-2.168932	2.131136	-0.909336
H	-2.337664	1.714071	0.770359
H	-0.558887	4.293477	2.965467
H	0.810015	3.924133	1.927505
H	-0.821544	3.993652	1.258159
H	-0.661984	-2.660120	0.973212
H	0.917071	-2.665743	1.773724
H	2.063577	-2.694720	-0.419630
H	0.519598	-2.616941	-1.257890
H	-3.381648	-0.786006	1.118144
H	1.394825	-4.896860	0.593620
H	1.499890	-4.909157	-1.156558
H	2.044386	4.426854	-1.175267
H	2.226300	0.265858	-0.528065
H	-3.376990	-3.004433	-0.491621
H	-1.911379	-2.258102	-2.669673
H	4.653999	3.604564	-1.089878
H	-1.017293	-4.746639	-1.324920
H	-2.139532	-6.044463	0.382910
H	-0.631415	-6.004070	1.442863

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	1.315822
O1	C15	1.437020
O2	C14	1.353751
O2	C22	1.353823
O3	C11	1.205789
O4	C12	1.213574
N5	C10	1.464075
N5	C8	1.459805
N5	C12	1.348360
N6	C20	1.364616
N6	C19	1.376924
N6	C12	1.417791
N7	C20	1.298981
N7	C23	1.372938
C8	H26	1.091211
C8	C11	1.525901
C8	C9	1.527331
C9	C13	1.520130
C9	H27	1.091480
C9	H28	1.090682
C10	H30	1.089489
C10	H29	1.088454
C10	C14	1.483046
C13	H31	1.089460
C13	H33	1.091283
C13	H32	1.092163
C14	C17	1.354162
C15	H35	1.092780
C15	C16	1.511719
C15	H34	1.091734
C16	C18	1.529779
C16	H37	1.093248
C16	H36	1.092466
C17	H38	1.078232
C17	C21	1.428743
C18	H39	1.093429
C18	H40	1.093328
C18	C24	1.496022
C19	C23	1.356480
C19	H41	1.076576
C20	H42	1.077897
C21	C22	1.351635
C21	H43	1.077629
C22	H44	1.077926
C23	H45	1.077781
C24	H46	1.086921
C24	C25	1.327469
C25	H48	1.084281
C25	H47	1.082531

Solvation input


CPCM Dielectric	-0.04226102Eh
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	-1165.01659055	Eh
Nuclear Repulsion	2366.46091178	Eh
Electronic Energy	-3531.47750233	Eh
One Electron Energy	-6288.98170765	Eh
Two Electron Energy	2757.50420532	Eh
Potential Energy	-2325.05381595	Eh
Kinetic Energy	1160.03722539	Eh
Virial Ratio	2.00429242
Dispersion correction	-0.029776771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.09908	2.13268	-0.96640
y	-12.53495	11.86615	-0.66880
z	8.77154	-7.80478	0.96676
μ [Debye]			3.86808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01659055	Eh
Final Single Point Energy	-1165.04636732
CPCM Dielectric	-0.04226102	Eh
Nuclear Repulsion	2366.46091178	Eh
Dispersion correction	-0.029776771	Eh

Report data

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