pefurazoate_CONF1632_gas

Title:	pefurazoate_CONF1632_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435609
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_CONF1632_gas
O	-0.225470	-2.273147	-0.662702
O	-2.295579	2.281096	1.361094
O	-1.082985	-2.224970	-2.727252
O	1.142820	0.125976	-1.682884
N	-0.621514	0.331783	-0.278776
N	1.448947	1.355431	0.195975
N	3.312556	2.129267	1.088943
C	-1.459633	-0.348392	-1.259226
C	-1.810885	0.511768	-2.471794
C	-1.037656	0.209788	1.116480
C	-0.889602	-1.705535	-1.666616
C	0.664606	0.555431	-0.661956
C	-2.477297	1.823527	-2.087046
C	-2.299911	0.933030	1.410668
C	0.451899	-3.501874	-0.931526
C	1.278708	-3.861027	0.283588
C	-3.542090	0.491762	1.724795
C	2.362807	-2.836514	0.623022
C	1.099294	2.473331	0.928327
C	2.805699	1.218793	0.322582
C	-4.356723	1.653030	1.876538
C	-3.542661	2.705547	1.640950
C	2.262730	2.924719	1.462700
C	3.203888	-3.275479	1.778229
C	4.508826	-3.504478	1.728565
H	-2.403825	-0.559751	-0.742709
H	-0.922161	0.694952	-3.075069
H	-2.485234	-0.072040	-3.099131
H	-0.234906	0.548050	1.770418
H	-1.195017	-0.846496	1.351955
H	-2.773216	2.371808	-2.980998
H	-3.376550	1.661192	-1.488981
H	-1.812106	2.469505	-1.515150
H	1.087764	-3.382315	-1.812416
H	-0.275268	-4.287004	-1.153677
H	1.749050	-4.827289	0.083228
H	0.624452	-4.015962	1.146794
H	-3.842321	-0.537453	1.837416
H	1.894411	-1.878238	0.866553
H	2.992398	-2.661321	-0.253855
H	0.094627	2.853973	0.970777
H	3.343923	0.421450	-0.164773
H	-5.403287	1.693758	2.126689
H	-3.701754	3.770880	1.638630
H	2.404887	3.787526	2.093425
H	2.680793	-3.422146	2.719657
H	5.062935	-3.825032	2.600083
H	5.076627	-3.372989	0.815390

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	1.428589
O1	C11	1.330826
O2	C22	1.346734
O2	C14	1.348984
O3	C11	1.196728
O4	C12	1.206405
N5	C10	1.461094
N5	C8	1.458206
N5	C12	1.360496
N6	C20	1.369480
N6	C12	1.411112
N6	C19	1.381411
N7	C23	1.369150
N7	C20	1.293513
C8	H26	1.096796
C8	C9	1.527604
C8	C11	1.527331
C9	H28	1.090472
C9	C13	1.520805
C9	H27	1.089646
C10	H29	1.089249
C10	H30	1.093594
C10	C14	1.484221
C13	H33	1.089418
C13	H31	1.089647
C13	H32	1.092104
C14	C17	1.355139
C15	C16	1.512979
C15	H34	1.092971
C15	H35	1.092956
C16	C18	1.529743
C16	H36	1.093173
C16	H37	1.094157
C17	H38	1.078010
C17	C21	1.426603
C18	H40	1.093614
C18	C24	1.494861
C18	H39	1.094073
C19	C23	1.357530
C19	H41	1.075196
C20	H42	1.078404
C21	H43	1.076815
C21	C22	1.351292
C22	H44	1.077149
C23	H45	1.078174
C24	C25	1.325809
C24	H46	1.086934
C25	H48	1.083317
C25	H47	1.081358

Total SCF energy

	Value	Units
Total Energy	-1165.00136052	Eh
Nuclear Repulsion	2334.74013515	Eh
Electronic Energy	-3499.74149567	Eh
One Electron Energy	-6225.56799878	Eh
Two Electron Energy	2725.82650311	Eh
Potential Energy	-2325.08088572	Eh
Kinetic Energy	1160.07952520	Eh
Virial Ratio	2.00424267
Dispersion correction	-0.027749906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32563	-1.52504	-1.85067
y	-10.34177	10.09313	-0.24864
z	1.67632	-0.46538	1.21095
μ [Debye]			5.65697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.00136052	Eh
Final Single Point Energy	-1165.02911043
Nuclear Repulsion	2334.74013515	Eh
Dispersion correction	-0.027749906	Eh

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