pefurazoate_CONF48_gas

Title:	pefurazoate_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211176
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_CONF48_gas
O	-0.064180	-1.361613	0.104975
O	-3.597768	0.341881	0.065292
O	-1.500321	-1.148012	1.809580
O	0.356202	3.083887	-1.633388
N	-0.419934	1.376034	-0.348820
N	1.884034	1.872786	-0.481729
N	4.007004	2.288531	-0.048662
C	-0.345676	0.808812	0.994212
C	-1.110303	1.624299	2.037277
C	-1.756485	1.601062	-0.907298
C	-0.739348	-0.668535	1.016980
C	0.557666	2.174193	-0.868389
C	-0.643296	3.071710	2.092880
C	-2.622196	0.393165	-0.867234
C	-0.305703	-2.769217	0.013966
C	0.483714	-3.559724	1.040430
C	-2.658662	-0.731913	-1.624225
C	2.001196	-3.385982	0.939333
C	2.496817	0.647917	-0.314129
C	2.859773	2.819396	-0.326806
C	-3.717311	-1.531318	-1.107378
C	-4.244468	-0.823820	-0.080414
C	3.797527	0.935662	-0.048952
C	2.553040	-3.873952	-0.362190
C	3.230246	-3.142823	-1.237493
H	0.704562	0.825803	1.297342
H	-2.186025	1.574090	1.869594
H	-0.945164	1.151358	3.006440
H	-1.627638	1.908972	-1.942771
H	-2.258713	2.432036	-0.402317
H	-0.874569	3.624540	1.181189
H	-1.130032	3.596126	2.914429
H	0.433790	3.142489	2.257151
H	0.003511	-3.034715	-0.997371
H	-1.374352	-2.968863	0.110087
H	0.229284	-4.614744	0.895139
H	0.143555	-3.305959	2.045820
H	-2.001487	-0.963376	-2.446390
H	2.461250	-3.950989	1.755787
H	2.281066	-2.341881	1.101007
H	1.969604	-0.281022	-0.438095
H	2.649475	3.872878	-0.421795
H	-4.044379	-2.496422	-1.456757
H	-5.052131	-1.017717	0.605058
H	4.601338	0.240286	0.134891
H	2.366729	-4.920777	-0.590789
H	3.604141	-3.564063	-2.160603
H	3.449656	-2.095917	-1.064536

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	1.431071
O1	C11	1.329647
O2	C14	1.350546
O2	C22	1.341011
O3	C11	1.198830
O4	C12	1.205551
N5	C10	1.465914
N5	C8	1.459791
N5	C12	1.364812
N6	C12	1.414074
N6	C19	1.379818
N6	C20	1.368261
N7	C23	1.368991
N7	C20	1.294342
C8	C11	1.529068
C8	C9	1.528940
C8	H26	1.093241
C9	C13	1.521902
C9	H28	1.090973
C9	H27	1.089870
C10	C14	1.486632
C10	H30	1.094421
C10	H29	1.087940
C13	H33	1.091837
C13	H31	1.091004
C13	H32	1.089434
C14	C17	1.356527
C15	C16	1.517138
C15	H35	1.091379
C15	H34	1.090369
C16	C18	1.530738
C16	H36	1.094948
C16	H37	1.091290
C17	C21	1.423698
C17	H38	1.077687
C18	C24	1.495530
C18	H39	1.094294
C18	H40	1.092983
C19	C23	1.358294
C19	H41	1.075290
C20	H42	1.078458
C21	C22	1.353921
C21	H43	1.077249
C22	H44	1.076934
C23	H45	1.078637
C24	C25	1.326391
C24	H46	1.087572
C25	H48	1.083544
C25	H47	1.081375

Total SCF energy

	Value	Units
Total Energy	-1164.99658633	Eh
Nuclear Repulsion	2383.39850966	Eh
Electronic Energy	-3548.39509599	Eh
One Electron Energy	-6322.79363878	Eh
Two Electron Energy	2774.39854279	Eh
Potential Energy	-2325.06734413	Eh
Kinetic Energy	1160.07075780	Eh
Virial Ratio	2.00424614
Dispersion correction	-0.030186582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.07633	-4.27068	-1.19435
y	-12.44902	10.91618	-1.53284
z	6.47657	-6.20863	0.26793
μ [Debye]			4.98598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99658633	Eh
Final Single Point Energy	-1165.02677292
Nuclear Repulsion	2383.39850966	Eh
Dispersion correction	-0.030186582	Eh

Report data

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