pefurazoate_CONF25_gas

Title:	pefurazoate_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211242
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_CONF25_gas
O	-0.297005	-1.398021	-0.253745
O	-2.460279	0.207390	-1.931611
O	-1.023735	-1.614062	1.856829
O	0.047033	3.295042	-1.026828
N	-0.481963	1.362691	0.062130
N	1.719369	1.818428	-0.630595
N	3.500837	0.595859	-1.073875
C	-0.082553	0.485333	1.155747
C	-0.474109	1.026148	2.532579
C	-1.909457	1.642295	-0.061621
C	-0.551253	-0.957292	0.972492
C	0.368969	2.235900	-0.552797
C	0.021047	2.445667	2.763676
C	-2.665231	0.500415	-0.632486
C	-0.542200	-2.771945	-0.567682
C	0.749521	-3.561901	-0.653727
C	-3.564709	-0.361735	-0.100106
C	1.553274	-3.661555	0.645974
C	2.802434	2.665914	-0.561283
C	2.210510	0.584782	-0.962988
C	-3.934414	-1.251845	-1.151288
C	-3.228674	-0.853063	-2.234477
C	3.884279	1.885782	-0.815870
C	2.355764	-2.441344	0.975596
C	2.371851	-1.828312	2.153151
H	1.007603	0.415978	1.150325
H	-1.552660	0.965380	2.691666
H	-0.036748	0.359935	3.277124
H	-2.027784	2.529099	-0.682169
H	-2.337181	1.887688	0.912553
H	-0.461150	3.171351	2.107481
H	-0.179850	2.756891	3.788256
H	1.098692	2.525408	2.606649
H	-1.046371	-2.769287	-1.533876
H	-1.220658	-3.211029	0.164205
H	1.381472	-3.158597	-1.451061
H	0.468633	-4.568174	-0.977251
H	-3.913049	-0.372632	0.919559
H	2.253928	-4.495767	0.535327
H	0.896155	-3.922326	1.479486
H	2.696047	3.713208	-0.340372
H	1.562869	-0.259863	-1.130015
H	-4.631566	-2.071348	-1.103384
H	-3.182951	-1.207333	-3.251099
H	4.921291	2.179634	-0.832782
H	3.001478	-2.064015	0.186044
H	3.017444	-0.978220	2.331495
H	1.753214	-2.158206	2.978985

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	1.430505
O1	C11	1.327607
O2	C14	1.347440
O2	C22	1.344143
O3	C11	1.198598
O4	C12	1.204213
N5	C10	1.459874
N5	C8	1.457835
N5	C12	1.365545
N6	C12	1.415597
N6	C19	1.376977
N6	C20	1.368790
N7	C23	1.370217
N7	C20	1.295130
C8	C9	1.530184
C8	C11	1.527884
C8	H26	1.092373
C9	C13	1.521059
C9	H27	1.091913
C9	H28	1.090629
C10	C14	1.483567
C10	H30	1.091870
C10	H29	1.088808
C13	H33	1.091941
C13	H31	1.090744
C13	H32	1.089488
C14	C17	1.354914
C15	C16	1.516568
C15	H35	1.090302
C15	H34	1.089829
C16	C18	1.531396
C16	H36	1.094421
C16	H37	1.093687
C17	C21	1.426170
C17	H38	1.077579
C18	C24	1.497183
C18	H39	1.095020
C18	H40	1.092954
C19	C23	1.357869
C19	H41	1.075614
C20	H42	1.077387
C21	C22	1.352921
C21	H43	1.076987
C22	H44	1.077552
C23	H45	1.077974
C24	C25	1.327668
C24	H46	1.087528
C25	H48	1.083302
C25	H47	1.082245

Total SCF energy

	Value	Units
Total Energy	-1164.99739363	Eh
Nuclear Repulsion	2430.11662242	Eh
Electronic Energy	-3595.11401606	Eh
One Electron Energy	-6416.67049531	Eh
Two Electron Energy	2821.55647925	Eh
Potential Energy	-2325.08139540	Eh
Kinetic Energy	1160.08400176	Eh
Virial Ratio	2.00423538
Dispersion correction	-0.032158605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.06862	-3.96585	-0.89723
y	-9.99576	9.22674	-0.76902
z	12.68368	-12.22888	0.45480
μ [Debye]			3.21843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99739363	Eh
Final Single Point Energy	-1165.02955224
Nuclear Repulsion	2430.11662242	Eh
Dispersion correction	-0.032158605	Eh

Report data

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