pefurazoate_CONF50_gas

Title:	pefurazoate_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211168
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_CONF50_gas
O	0.159333	-0.770108	0.934003
O	-3.497582	0.206547	-0.105938
O	-1.601842	-0.366749	2.252312
O	0.603263	0.766252	-2.147646
N	-0.443314	1.643106	-0.321880
N	1.898205	1.540103	-0.457091
N	4.038714	1.263501	-0.006500
C	-0.484325	1.479447	1.132895
C	-1.455903	2.441995	1.807865
C	-1.723871	1.583547	-1.026263
C	-0.744784	0.015330	1.507062
C	0.647135	1.262049	-1.050090
C	-1.165015	2.618472	3.292423
C	-2.427364	0.274152	-0.928748
C	0.079595	-2.175598	1.196112
C	1.230380	-2.854670	0.487384
C	-2.201698	-0.941283	-1.486889
C	1.122996	-2.847287	-1.038098
C	2.291328	2.643751	0.271243
C	3.006600	0.755732	-0.600815
C	-3.197036	-1.813387	-0.958554
C	-3.949132	-1.056763	-0.125218
C	3.609999	2.446803	0.531546
C	2.324914	-3.460643	-1.681139
C	2.319027	-4.555972	-2.428148
H	0.512487	1.700665	1.520163
H	-1.363694	3.410448	1.308665
H	-2.486578	2.110516	1.676756
H	-1.538259	1.827103	-2.070099
H	-2.365037	2.371634	-0.630802
H	-1.851432	3.342496	3.729865
H	-1.281810	1.686117	3.840789
H	-0.151239	2.987131	3.459369
H	-0.884628	-2.555388	0.848226
H	0.135429	-2.347030	2.273599
H	1.268159	-3.890242	0.834871
H	2.171369	-2.395365	0.805239
H	-1.417977	-1.177760	-2.186938
H	1.005279	-1.821359	-1.397602
H	0.221182	-3.385661	-1.343787
H	1.627125	3.463183	0.486332
H	2.976522	-0.176646	-1.142338
H	-3.336643	-2.859149	-1.176213
H	-4.803039	-1.274507	0.493964
H	4.280235	3.098097	1.069223
H	3.271637	-2.958861	-1.495449
H	3.227555	-4.956177	-2.856807
H	1.404723	-5.098499	-2.636649

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	1.431943
O1	C11	1.327681
O2	C14	1.351648
O2	C22	1.341723
O3	C11	1.198303
O4	C12	1.205143
N5	C8	1.464526
N5	C10	1.462713
N5	C12	1.365494
N6	C12	1.412140
N6	C19	1.379513
N6	C20	1.365443
N7	C23	1.368756
N7	C20	1.294720
C8	C11	1.533453
C8	C9	1.525138
C8	H26	1.092038
C9	C13	1.523047
C9	H27	1.093437
C9	H28	1.090577
C10	C14	1.489606
C10	H30	1.090213
C10	H29	1.087826
C13	H33	1.091569
C13	H31	1.089373
C13	H32	1.087949
C14	C17	1.356366
C15	C16	1.512528
C15	H34	1.093156
C15	H35	1.092467
C16	C18	1.529275
C16	H37	1.094282
C16	H36	1.092970
C17	C21	1.424921
C17	H38	1.077130
C18	C24	1.494762
C18	H40	1.093874
C18	H39	1.093448
C19	C23	1.358469
C19	H41	1.076521
C20	H42	1.078648
C21	C22	1.353727
C21	H43	1.077257
C22	H44	1.077013
C23	H45	1.078191
C24	C25	1.325822
C24	H46	1.087451
C25	H48	1.083402
C25	H47	1.081358

Total SCF energy

	Value	Units
Total Energy	-1164.99761085	Eh
Nuclear Repulsion	2402.50358476	Eh
Electronic Energy	-3567.50119561	Eh
One Electron Energy	-6361.23777873	Eh
Two Electron Energy	2793.73658312	Eh
Potential Energy	-2325.07757451	Eh
Kinetic Energy	1160.07996366	Eh
Virial Ratio	2.00423906
Dispersion correction	-0.030357335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.57561	-1.66495	-1.08935
y	-8.35409	8.56184	0.20775
z	5.32402	-4.76976	0.55426
μ [Debye]			3.15125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99761085	Eh
Final Single Point Energy	-1165.02796819
Nuclear Repulsion	2402.50358476	Eh
Dispersion correction	-0.030357335	Eh

Report data

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