pefurazoate_CONF474_gas

Title:	pefurazoate_CONF474_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435555
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF474_gas
O	-0.298862	-1.190038	0.084899
O	-2.379654	-0.072034	-1.969758
O	-1.203746	-1.080700	2.128646
O	0.003801	3.336793	-1.430889
N	-0.579987	1.566550	-0.117861
N	1.669925	2.028723	-0.627908
N	3.536973	0.855387	-0.695600
C	-0.286868	0.921049	1.156599
C	-0.871144	1.670721	2.356646
C	-1.991364	1.763121	-0.439781
C	-0.679874	-0.556967	1.185795
C	0.307234	2.381131	-0.763925
C	-0.450982	3.132177	2.391563
C	-2.683573	0.498116	-0.786859
C	-0.544518	-2.599871	-0.001040
C	0.470663	-3.429337	0.761838
C	-3.615224	-0.245340	-0.141930
C	1.919306	-3.213755	0.322066
C	2.704747	2.936410	-0.593849
C	2.244424	0.786411	-0.707186
C	-3.898968	-1.355005	-0.991650
C	-3.115704	-1.190655	-2.082492
C	3.837928	2.189055	-0.613761
C	2.857197	-4.106860	1.069403
C	3.615292	-5.046717	0.522059
H	0.798484	0.927806	1.286869
H	-1.959172	1.581773	2.383818
H	-0.520508	1.167690	3.258149
H	-2.050704	2.466736	-1.268436
H	-2.516994	2.230669	0.395857
H	-0.864802	3.709991	1.564275
H	-0.790423	3.603372	3.313252
H	0.635229	3.237615	2.355124
H	-0.492345	-2.816973	-1.068179
H	-1.558065	-2.817540	0.338350
H	0.203183	-4.478024	0.602271
H	0.367220	-3.253493	1.834700
H	-4.041415	-0.036711	0.825572
H	2.212302	-2.172845	0.492318
H	2.015490	-3.391164	-0.753013
H	2.533007	3.997617	-0.557145
H	1.654832	-0.110690	-0.805910
H	-4.592927	-2.158930	-0.812534
H	-2.990321	-1.761990	-2.987408
H	4.858199	2.535193	-0.578159
H	2.892190	-3.963716	2.146146
H	4.267577	-5.669262	1.119056
H	3.615212	-5.228926	-0.545851

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	C11	1.325866
O1	C15	1.433653
O2	C22	1.343797
O2	C14	1.347846
O3	C11	1.199044
O4	C12	1.204244
N5	C8	1.458368
N5	C10	1.460910
N5	C12	1.366785
N6	C20	1.371012
N6	C12	1.414079
N6	C19	1.376921
N7	C23	1.369650
N7	C20	1.294440
C8	H26	1.093163
C8	C9	1.530849
C8	C11	1.529653
C9	H27	1.091996
C9	C13	1.521055
C9	H28	1.090272
C10	H29	1.088698
C10	H30	1.092327
C10	C14	1.483191
C13	H31	1.090652
C13	H32	1.089383
C13	H33	1.091925
C14	C17	1.355225
C15	H35	1.090799
C15	H34	1.090248
C15	C16	1.516769
C16	H36	1.093961
C16	H37	1.092087
C16	C18	1.529196
C17	H38	1.077601
C17	C21	1.426146
C18	H39	1.094681
C18	H40	1.093856
C18	C24	1.495255
C19	C23	1.357584
C19	H41	1.075640
C20	H42	1.078033
C21	C22	1.352941
C21	H43	1.077013
C22	H44	1.077505
C23	H45	1.077976
C24	H46	1.086780
C24	C25	1.325754
C25	H48	1.083343
C25	H47	1.081408

Total SCF energy

	Value	Units
Total Energy	-1164.99730189	Eh
Nuclear Repulsion	2354.84739334	Eh
Electronic Energy	-3519.84469523	Eh
One Electron Energy	-6265.78542152	Eh
Two Electron Energy	2745.94072629	Eh
Potential Energy	-2325.07603852	Eh
Kinetic Energy	1160.07873663	Eh
Virial Ratio	2.00423985
Dispersion correction	-0.028591139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.14763	-4.24793	-1.10030
y	-11.60131	11.17870	-0.42262
z	11.41187	-10.87712	0.53474
μ [Debye]			3.28985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99730189	Eh
Final Single Point Energy	-1165.02589303
Nuclear Repulsion	2354.84739334	Eh
Dispersion correction	-0.028591139	Eh

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