pefurazoate_CONF60_gas

Title:	pefurazoate_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211150
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_CONF60_gas
O	-0.104535	-1.342285	0.271127
O	-3.560099	0.264124	0.079746
O	-1.457608	-1.080093	2.030839
O	0.397061	2.993582	-1.639159
N	-0.417366	1.357249	-0.286150
N	1.890605	1.849616	-0.378747
N	3.742419	0.751951	0.105469
C	-0.392171	0.864524	1.087322
C	-1.219324	1.718214	2.049834
C	-1.733459	1.536522	-0.908925
C	-0.747782	-0.620169	1.181755
C	0.574882	2.129508	-0.817760
C	-0.783601	3.176445	2.043778
C	-2.587498	0.320898	-0.856328
C	-0.311264	-2.758611	0.294476
C	0.296601	-3.362007	-0.952708
C	-2.612522	-0.809955	-1.603909
C	1.806823	-3.170026	-1.113688
C	2.904585	2.782031	-0.349844
C	2.471192	0.638161	-0.109112
C	-3.660264	-1.618526	-1.078942
C	-4.193713	-0.910393	-0.055895
C	4.025432	2.085865	-0.032206
C	2.592432	-3.682355	0.051795
C	3.484318	-2.984629	0.743406
H	0.640410	0.928660	1.439457
H	-2.285389	1.634198	1.839364
H	-1.086743	1.302899	3.049342
H	-1.565202	1.799009	-1.950986
H	-2.265563	2.383010	-0.464098
H	-0.978574	3.671909	1.091562
H	-1.320200	3.735778	2.809298
H	0.282701	3.279346	2.255048
H	-1.381392	-2.970779	0.333173
H	0.146497	-3.172635	1.196728
H	-0.217518	-2.975301	-1.836353
H	0.072354	-4.432711	-0.919292
H	-1.955388	-1.038206	-2.426961
H	2.046915	-2.121069	-1.297434
H	2.114260	-3.706283	-2.017232
H	2.729184	3.823395	-0.552930
H	1.909563	-0.281078	-0.109761
H	-3.976526	-2.589832	-1.420606
H	-4.997026	-1.108661	0.633379
H	5.024199	2.467580	0.103838
H	2.403626	-4.716490	0.331528
H	4.023247	-3.430168	1.568909
H	3.731434	-1.955183	0.508729

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	1.431524
O1	C11	1.328330
O2	C14	1.351078
O2	C22	1.341401
O3	C11	1.198468
O4	C12	1.205380
N5	C10	1.467000
N5	C8	1.459396
N5	C12	1.365119
N6	C12	1.414991
N6	C19	1.377820
N6	C20	1.370185
N7	C23	1.370539
N7	C20	1.294222
C8	C11	1.529605
C8	C9	1.529509
C8	H26	1.092857
C9	C13	1.521949
C9	H28	1.090450
C9	H27	1.089886
C10	C14	1.486570
C10	H30	1.094325
C10	H29	1.087704
C13	H33	1.091890
C13	H31	1.090969
C13	H32	1.089409
C14	C17	1.355851
C15	C16	1.512962
C15	H35	1.093170
C15	H34	1.091644
C16	C18	1.530863
C16	H37	1.094445
C16	H36	1.093018
C17	C21	1.423777
C17	H38	1.077654
C18	C24	1.495999
C18	H40	1.094751
C18	H39	1.091658
C19	C23	1.357144
C19	H41	1.075383
C20	H42	1.077232
C21	C22	1.353752
C21	H43	1.077122
C22	H44	1.076903
C23	H45	1.077845
C24	C25	1.326879
C24	H46	1.087811
C25	H48	1.084389
C25	H47	1.081852

Total SCF energy

	Value	Units
Total Energy	-1164.99743838	Eh
Nuclear Repulsion	2393.19785189	Eh
Electronic Energy	-3558.19529027	Eh
One Electron Energy	-6342.61444875	Eh
Two Electron Energy	2784.41915848	Eh
Potential Energy	-2325.06613520	Eh
Kinetic Energy	1160.06869682	Eh
Virial Ratio	2.00424866
Dispersion correction	-0.030234772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.89044	-3.89662	-1.00618
y	-9.05606	8.52924	-0.52681
z	3.71990	-3.75023	-0.03033
μ [Debye]			2.88789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99743838	Eh
Final Single Point Energy	-1165.02767315
Nuclear Repulsion	2393.19785189	Eh
Dispersion correction	-0.030234772	Eh

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