pefurazoate_CONF217_gas

Title:	pefurazoate_CONF217_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435595
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_CONF217_gas
O	-0.388922	-2.940761	0.819355
O	-3.542302	1.295444	-0.110234
O	0.087227	-1.102548	2.011562
O	1.486252	-0.278626	-0.622791
N	-0.580053	0.505518	-0.103048
N	1.178203	1.966654	-0.639063
N	2.632210	3.621654	-0.729975
C	-1.077824	-0.863542	-0.077794
C	-1.092730	-1.546003	-1.449444
C	-1.272282	1.474313	0.749252
C	-0.364621	-1.635177	1.035717
C	0.728198	0.643026	-0.447995
C	-1.767531	-0.702927	-2.521327
C	-2.482564	2.092444	0.146026
C	0.213799	-3.828559	1.769289
C	1.583496	-4.283258	1.304512
C	-2.788659	3.372982	-0.176188
C	2.652829	-3.190311	1.303015
C	0.527915	3.025859	-1.237659
C	2.451952	2.389730	-0.375654
C	-4.126048	3.356660	-0.673322
C	-4.525974	2.067726	-0.611426
C	1.445350	4.026639	-1.279132
C	3.991624	-3.731996	0.914848
C	4.686736	-3.337398	-0.143491
H	-2.122959	-0.794770	0.241121
H	-0.084392	-1.813297	-1.760858
H	-1.636911	-2.484567	-1.338974
H	-0.589840	2.274651	1.027677
H	-1.529175	0.970206	1.685011
H	-1.824672	-1.261288	-3.455410
H	-2.784316	-0.426625	-2.240548
H	-1.222179	0.217347	-2.728803
H	-0.463872	-4.680719	1.833120
H	0.265473	-3.357758	2.752359
H	1.503547	-4.723696	0.307282
H	1.891552	-5.095683	1.970907
H	-2.140867	4.227824	-0.067405
H	2.709824	-2.746655	2.302464
H	2.378712	-2.384967	0.621056
H	-0.481453	2.954018	-1.603696
H	3.180096	1.744064	0.089257
H	-4.705416	4.192924	-1.026568
H	-5.443891	1.569597	-0.875370
H	1.321772	5.016921	-1.687451
H	4.401508	-4.510634	1.553788
H	5.651116	-3.764996	-0.382742
H	4.318085	-2.563939	-0.806680

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	1.323613
O1	C15	1.433120
O2	C14	1.350527
O2	C22	1.347302
O3	C11	1.200056
O4	C12	1.206085
N5	C8	1.456962
N5	C10	1.464295
N5	C12	1.359933
N6	C19	1.379531
N6	C12	1.411029
N6	C20	1.367777
N7	C23	1.369023
N7	C20	1.294478
C8	H26	1.094871
C8	C11	1.531008
C8	C9	1.532122
C9	H27	1.088655
C9	H28	1.090522
C9	C13	1.521534
C10	H30	1.093509
C10	H29	1.088020
C10	C14	1.486859
C13	H32	1.090427
C13	H31	1.089745
C13	H33	1.089660
C14	C17	1.355468
C15	C16	1.516192
C15	H35	1.091215
C15	H34	1.090637
C16	H37	1.094996
C16	C18	1.529055
C16	H36	1.093090
C17	H38	1.078064
C17	C21	1.426891
C18	C24	1.495483
C18	H39	1.094978
C18	H40	1.090315
C19	C23	1.358296
C19	H41	1.076089
C20	H42	1.078527
C21	C22	1.350971
C21	H43	1.076934
C22	H44	1.077205
C23	H45	1.078265
C24	C25	1.326262
C24	H46	1.087440
C25	H48	1.083495
C25	H47	1.081716

Total SCF energy

	Value	Units
Total Energy	-1164.99970016	Eh
Nuclear Repulsion	2302.76004971	Eh
Electronic Energy	-3467.75974987	Eh
One Electron Energy	-6162.11913045	Eh
Two Electron Energy	2694.35938058	Eh
Potential Energy	-2325.07384097	Eh
Kinetic Energy	1160.07414080	Eh
Virial Ratio	2.00424590
Dispersion correction	-0.026624857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.69471	-4.82817	-2.13346
y	-17.08389	16.46887	-0.61503
z	-2.59682	2.61150	0.01468
μ [Debye]			5.64378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99970016	Eh
Final Single Point Energy	-1165.02632502
Nuclear Repulsion	2302.76004971	Eh
Dispersion correction	-0.026624857	Eh

Report data

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