pefurazoate_CONF491_gas

Title:	pefurazoate_CONF491_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211172
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_CONF491_gas
O	0.243265	-2.325071	1.170022
O	-4.249928	0.816397	-0.181211
O	-0.320716	-2.091090	-0.985784
O	-0.401429	2.433267	-1.863882
N	-0.867835	0.578570	-0.643808
N	1.308147	1.456077	-0.720236
N	3.353931	0.661329	-0.510020
C	-0.571376	-0.222857	0.529586
C	-1.663575	-0.161928	1.606826
C	-2.149604	0.414652	-1.330678
C	-0.223968	-1.652710	0.127624
C	-0.052357	1.548972	-1.124539
C	-1.840191	1.236141	2.179485
C	-3.239019	1.343535	-0.910725
C	0.867549	-3.595179	0.936068
C	2.307445	-3.424632	0.486683
C	-3.467162	2.664670	-1.114849
C	3.187278	-2.686606	1.498438
C	2.093091	2.504039	-0.302545
C	2.134768	0.374630	-0.844574
C	-4.694683	2.966857	-0.456589
C	-5.120231	1.805213	0.089635
C	3.340723	1.983330	-0.157373
C	4.558707	-2.429840	0.957812
C	5.653215	-3.070671	1.345451
H	0.327779	0.185841	0.995953
H	-2.610154	-0.542478	1.221206
H	-1.369510	-0.841630	2.407412
H	-2.473521	-0.616484	-1.195986
H	-1.966878	0.534591	-2.398070
H	-2.619057	1.239212	2.940875
H	-0.919719	1.584509	2.651360
H	-2.122313	1.966415	1.422209
H	0.294161	-4.171404	0.208595
H	0.818636	-4.109276	1.896276
H	2.334995	-2.921122	-0.483415
H	2.720436	-4.421610	0.310939
H	-2.832553	3.337971	-1.664562
H	3.247259	-3.270555	2.421666
H	2.727555	-1.729205	1.758961
H	1.693369	3.490544	-0.145872
H	1.791959	-0.570021	-1.236484
H	-5.192360	3.920770	-0.404923
H	-5.991357	1.538978	0.664874
H	4.233057	2.486472	0.177602
H	4.626190	-1.659731	0.194419
H	6.620595	-2.851651	0.914150
H	5.628462	-3.833089	2.115562

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	1.434447
O1	C11	1.325507
O2	C14	1.353515
O2	C22	1.344820
O3	C11	1.200506
O4	C12	1.204349
N5	C10	1.463418
N5	C8	1.451560
N5	C12	1.355650
N6	C12	1.422344
N6	C19	1.374346
N6	C20	1.366854
N7	C23	1.368291
N7	C20	1.296334
C8	C9	1.535271
C8	C11	1.525367
C8	H26	1.092251
C9	C13	1.521094
C9	H27	1.090657
C9	H28	1.090599
C10	C14	1.491982
C10	H30	1.089541
C10	H29	1.089177
C13	H32	1.091465
C13	H33	1.089201
C13	H31	1.089200
C14	C17	1.356139
C15	C16	1.518003
C15	H34	1.090883
C15	H35	1.090270
C16	C18	1.530502
C16	H37	1.093349
C16	H36	1.093330
C17	C21	1.425283
C17	H38	1.076219
C18	C24	1.496336
C18	H39	1.094049
C18	H40	1.093542
C19	C23	1.359705
C19	H41	1.075879
C20	H42	1.078646
C21	C22	1.352357
C21	H43	1.077173
C22	H44	1.077331
C23	H45	1.077785
C24	C25	1.326226
C24	H46	1.086458
C25	H48	1.083958
C25	H47	1.081580

Total SCF energy

	Value	Units
Total Energy	-1164.99978391	Eh
Nuclear Repulsion	2314.59202393	Eh
Electronic Energy	-3479.59180784	Eh
One Electron Energy	-6185.47502127	Eh
Two Electron Energy	2705.88321344	Eh
Potential Energy	-2325.06889472	Eh
Kinetic Energy	1160.06911082	Eh
Virial Ratio	2.00425033
Dispersion correction	-0.028179584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.36436	-9.40349	-1.03913
y	-10.74296	10.37986	-0.36310
z	13.75285	-12.41997	1.33289
μ [Debye]			4.39387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99978391	Eh
Final Single Point Energy	-1165.02796349
Nuclear Repulsion	2314.59202393	Eh
Dispersion correction	-0.028179584	Eh

Report data

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