pefurazoate_CONF24_gas

Title:	pefurazoate_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211244
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_CONF24_gas
O	-0.295888	-1.391196	-0.280943
O	-2.491354	0.172357	-1.916300
O	-1.012561	-1.620112	1.831420
O	0.076600	3.305334	-1.030962
N	-0.473419	1.366384	0.035806
N	1.738196	1.819299	-0.625708
N	3.520026	0.591387	-1.052193
C	-0.090723	0.488936	1.135789
C	-0.506381	1.028310	2.505986
C	-1.897546	1.659618	-0.100475
C	-0.550066	-0.955980	0.947162
C	0.388858	2.241637	-0.560511
C	-0.012596	2.446416	2.748899
C	-2.669794	0.505876	-0.622795
C	-0.533900	-2.765863	-0.597053
C	0.758952	-3.555795	-0.667796
C	-3.563802	-0.334528	-0.047878
C	1.549862	-3.653155	0.640190
C	2.823588	2.662432	-0.541011
C	2.228492	0.584789	-0.956332
C	-3.957770	-1.254125	-1.064004
C	-3.270746	-0.892342	-2.171939
C	3.905370	1.879003	-0.785556
C	2.357196	-2.435861	0.969095
C	2.369282	-1.816334	2.143323
H	0.999753	0.422451	1.148115
H	-1.588121	0.969014	2.643724
H	-0.084587	0.360125	3.257504
H	-2.003042	2.519732	-0.759556
H	-2.323009	1.954531	0.861087
H	-0.234111	2.757223	3.769290
H	1.068376	2.522751	2.614766
H	-0.478171	3.174457	2.083330
H	-1.025391	-2.763588	-1.569707
H	-1.221622	-3.205420	0.125887
H	1.398961	-3.153903	-1.459410
H	0.481056	-4.562501	-0.992447
H	-3.893596	-0.312184	0.977789
H	2.246200	-4.492394	0.540942
H	0.883411	-3.904569	1.469043
H	2.718692	3.709293	-0.317398
H	1.579651	-0.256813	-1.133585
H	-4.658256	-2.067651	-0.977984
H	-3.247291	-1.276990	-3.178233
H	4.943599	2.169105	-0.789226
H	3.010668	-2.066640	0.182038
H	3.020753	-0.970558	2.321194
H	1.745564	-2.139236	2.968109

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	1.430484
O1	C11	1.327502
O2	C14	1.347676
O2	C22	1.344019
O3	C11	1.198701
O4	C12	1.204276
N5	C10	1.460375
N5	C8	1.458195
N5	C12	1.365717
N6	C12	1.415391
N6	C19	1.376998
N6	C20	1.368838
N7	C23	1.370234
N7	C20	1.295103
C8	C9	1.530077
C8	C11	1.527861
C8	H26	1.092570
C9	C13	1.521136
C9	H27	1.092085
C9	H28	1.090486
C10	C14	1.483343
C10	H30	1.092059
C10	H29	1.088721
C13	H32	1.091934
C13	H33	1.090773
C13	H31	1.089435
C14	C17	1.355012
C15	C16	1.516728
C15	H35	1.090328
C15	H34	1.089782
C16	C18	1.531615
C16	H36	1.094432
C16	H37	1.093655
C17	C21	1.425967
C17	H38	1.077616
C18	C24	1.497255
C18	H39	1.095015
C18	H40	1.092869
C19	C23	1.357872
C19	H41	1.075604
C20	H42	1.077361
C21	C22	1.352926
C21	H43	1.076989
C22	H44	1.077558
C23	H45	1.078004
C24	C25	1.327694
C24	H46	1.087570
C25	H48	1.083311
C25	H47	1.082308

Total SCF energy

	Value	Units
Total Energy	-1164.99739687	Eh
Nuclear Repulsion	2430.81125666	Eh
Electronic Energy	-3595.80865353	Eh
One Electron Energy	-6418.06685215	Eh
Two Electron Energy	2822.25819862	Eh
Potential Energy	-2325.07997377	Eh
Kinetic Energy	1160.08257689	Eh
Virial Ratio	2.00423661
Dispersion correction	-0.032208265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.93183	-3.84994	-0.91811
y	-9.90600	9.14513	-0.76087
z	12.63491	-12.18564	0.44927
μ [Debye]			3.23887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99739687	Eh
Final Single Point Energy	-1165.02960514
Nuclear Repulsion	2430.81125666	Eh
Dispersion correction	-0.032208265	Eh

Report data

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