pefurazoate_CONF239_gas

Title:	pefurazoate_CONF239_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211246
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_CONF239_gas
O	0.075118	-1.039093	0.214180
O	-3.616055	0.276611	0.122330
O	-1.410295	-1.054109	1.891051
O	0.159971	1.312435	-2.250919
N	-0.524729	1.647069	-0.100762
N	1.755673	1.545948	-0.663161
N	3.922742	1.141047	-0.717271
C	-0.365467	1.032017	1.219398
C	-1.170747	1.729092	2.308015
C	-1.893783	1.835253	-0.579196
C	-0.663706	-0.470116	1.158957
C	0.410692	1.470295	-1.083451
C	-0.822709	3.203225	2.447922
C	-2.670671	0.582146	-0.794059
C	-0.112850	-2.433441	-0.050338
C	1.024630	-2.899848	-0.931264
C	-2.635053	-0.377855	-1.751904
C	2.417174	-2.792815	-0.299376
C	2.330391	2.357455	0.292890
C	2.776925	0.851096	-1.246076
C	-3.622675	-1.339326	-1.389599
C	-4.178805	-0.885987	-0.241890
C	3.660464	2.088024	0.235661
C	2.543353	-3.546330	0.987571
C	3.230763	-4.670052	1.142035
H	0.687989	1.110053	1.498736
H	-2.241742	1.594070	2.152086
H	-0.954823	1.216084	3.246113
H	-1.842017	2.398221	-1.508647
H	-2.419857	2.468059	0.136101
H	0.229693	3.341714	2.702260
H	-1.016894	3.767639	1.535093
H	-1.407754	3.660466	3.244940
H	-1.075044	-2.566648	-0.550361
H	-0.148870	-2.992867	0.886268
H	1.005980	-2.344038	-1.873108
H	0.827471	-3.944749	-1.184714
H	-1.979791	-0.389685	-2.606632
H	2.667789	-1.742063	-0.131801
H	3.150947	-3.169207	-1.015471
H	1.761379	3.066170	0.868918
H	2.600347	0.144922	-2.041733
H	-3.886062	-2.241147	-1.916684
H	-4.953763	-1.269834	0.399960
H	4.448485	2.531677	0.822776
H	2.027665	-3.132033	1.849273
H	3.283501	-5.177736	2.095521
H	3.774464	-5.122999	0.321526

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	1.431610
O1	C11	1.327479
O2	C14	1.351618
O2	C22	1.342005
O3	C11	1.197666
O4	C12	1.204476
N5	C8	1.465086
N5	C10	1.462403
N5	C12	1.368188
N6	C12	1.411149
N6	C19	1.379448
N6	C20	1.365857
N7	C23	1.368808
N7	C20	1.294837
C8	C11	1.532646
C8	C9	1.522983
C8	H26	1.092652
C9	C13	1.521109
C9	H28	1.090792
C9	H27	1.090676
C10	C14	1.489966
C10	H30	1.090343
C10	H29	1.087884
C13	H31	1.091520
C13	H32	1.090655
C13	H33	1.089305
C14	C17	1.356590
C15	C16	1.512424
C15	H34	1.092513
C15	H35	1.091552
C16	C18	1.532944
C16	H36	1.093775
C16	H37	1.093127
C17	C21	1.425163
C17	H38	1.077065
C18	C24	1.496642
C18	H39	1.093146
C18	H40	1.092193
C19	C23	1.358294
C19	H41	1.076039
C20	H42	1.078393
C21	C22	1.353526
C21	H43	1.077252
C22	H44	1.076973
C23	H45	1.078197
C24	C25	1.326327
C24	H46	1.086327
C25	H48	1.083516
C25	H47	1.081508

Total SCF energy

	Value	Units
Total Energy	-1164.99669952	Eh
Nuclear Repulsion	2397.04536045	Eh
Electronic Energy	-3562.04205997	Eh
One Electron Energy	-6350.35922388	Eh
Two Electron Energy	2788.31716392	Eh
Potential Energy	-2325.08187357	Eh
Kinetic Energy	1160.08517406	Eh
Virial Ratio	2.00423376
Dispersion correction	-0.029995291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.01502	-4.98039	-0.96537
y	-7.76516	7.89029	0.12513
z	8.05633	-7.50674	0.54958
μ [Debye]			2.84141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99669952	Eh
Final Single Point Energy	-1165.02669481
Nuclear Repulsion	2397.04536045	Eh
Dispersion correction	-0.029995291	Eh

Report data

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