pefurazoate_CONF299_gas

Title:	pefurazoate_CONF299_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435576
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_CONF299_gas
O	0.350756	-2.149024	0.644312
O	-3.128731	1.582488	-0.734345
O	-1.128877	-2.714110	2.227264
O	0.984189	1.673952	1.358372
N	-0.537528	0.279042	0.403580
N	0.974581	1.492457	-0.907599
N	1.738896	2.759244	-2.540660
C	-0.846000	-0.385936	1.656385
C	-2.227904	-0.058951	2.215596
C	-1.342018	-0.061163	-0.771237
C	-0.589106	-1.887436	1.546980
C	0.485615	1.167648	0.385000
C	-2.358219	1.402248	2.615887
C	-2.050990	1.090492	-1.383640
C	0.842905	-3.487839	0.536994
C	1.828374	-3.830005	1.640015
C	-1.840640	1.791809	-2.523085
C	2.942560	-2.796350	1.822969
C	1.434053	0.635464	-1.882492
C	1.205361	2.757957	-1.358945
C	-2.859783	2.787629	-2.574105
C	-3.607471	2.608267	-1.462187
C	1.900878	1.442987	-2.873043
C	3.715777	-2.530534	0.570644
C	3.840206	-1.341870	-0.005663
H	-0.111291	-0.028784	2.385625
H	-3.006784	-0.323444	1.495994
H	-2.396357	-0.696575	3.083489
H	-2.073689	-0.803807	-0.447802
H	-0.747304	-0.551074	-1.540093
H	-2.209517	2.073472	1.772294
H	-3.351106	1.598420	3.019190
H	-1.629058	1.669186	3.381321
H	1.333239	-3.514975	-0.435679
H	0.014386	-4.198760	0.525343
H	2.262906	-4.801768	1.385365
H	1.301003	-3.972389	2.584685
H	-1.044195	1.630975	-3.231966
H	3.622552	-3.168867	2.595070
H	2.534870	-1.859310	2.208602
H	1.449883	-0.433360	-1.752621
H	0.935202	3.626489	-0.779476
H	-3.008748	3.534141	-3.335723
H	-4.475719	3.112094	-1.071380
H	2.359508	1.146804	-3.803052
H	4.204962	-3.389980	0.117824
H	4.423099	-1.203381	-0.906240
H	3.379865	-0.454097	0.411944

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	1.430438
O1	C11	1.329127
O2	C14	1.350988
O2	C22	1.345797
O3	C11	1.198970
O4	C12	1.205144
N5	C10	1.463946
N5	C8	1.451506
N5	C12	1.355281
N6	C20	1.363255
N6	C12	1.419648
N6	C19	1.376941
N7	C20	1.296577
N7	C23	1.367205
C8	C11	1.527241
C8	H26	1.095055
C8	C9	1.526203
C9	H28	1.090036
C9	H27	1.092903
C9	C13	1.520631
C10	C14	1.484583
C10	H30	1.088502
C10	H29	1.091546
C13	H31	1.088257
C13	H33	1.090331
C13	H32	1.089478
C14	C17	1.354410
C15	H34	1.089613
C15	C16	1.518184
C15	H35	1.091782
C16	H36	1.094526
C16	H37	1.091235
C16	C18	1.530792
C17	C21	1.425803
C17	H38	1.078288
C18	H40	1.092231
C18	H39	1.094211
C18	C24	1.495607
C19	H41	1.076802
C19	C23	1.360592
C20	H42	1.078480
C21	H43	1.076816
C21	C22	1.351876
C22	H44	1.077231
C23	H45	1.078417
C24	C25	1.326851
C24	H46	1.087656
C25	H47	1.081657
C25	H48	1.083721

Total SCF energy

	Value	Units
Total Energy	-1164.99678500	Eh
Nuclear Repulsion	2370.61123861	Eh
Electronic Energy	-3535.60802361	Eh
One Electron Energy	-6297.37302111	Eh
Two Electron Energy	2761.76499750	Eh
Potential Energy	-2325.09077838	Eh
Kinetic Energy	1160.09399338	Eh
Virial Ratio	2.00422620
Dispersion correction	-0.029921658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.92952	-4.58846	-0.65894
y	-11.47476	10.24627	-1.22849
z	7.29564	-7.63320	-0.33756
μ [Debye]			3.64580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.996785	Eh
Final Single Point Energy	-1165.02670665
Nuclear Repulsion	2370.61123861	Eh
Dispersion correction	-0.029921658	Eh

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