pefurazoate_CONF617_gas

Title:	pefurazoate_CONF617_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435529
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_CONF617_gas
O	0.106118	-0.867372	0.817677
O	-1.873674	-0.647988	-1.671674
O	-1.010200	-0.382253	2.691577
O	0.090816	3.019637	-1.879905
N	-0.459287	1.650608	-0.144610
N	1.772417	2.298706	-0.547641
N	3.771871	1.500159	-0.063559
C	-0.263715	1.423100	1.281713
C	-1.098508	2.357711	2.161513
C	-1.830161	1.544897	-0.639420
C	-0.463041	-0.039191	1.681808
C	0.409463	2.364629	-0.920780
C	-0.893739	3.823514	1.810274
C	-2.335546	0.150598	-0.688549
C	0.000874	-2.270790	1.078004
C	0.697034	-3.005359	-0.046354
C	-3.237505	-0.522850	0.066456
C	0.520244	-4.517445	0.091741
C	2.663734	3.333534	-0.727865
C	2.514278	1.211064	-0.161412
C	-3.330577	-1.831531	-0.493319
C	-2.478577	-1.841722	-1.544194
C	3.878287	2.822681	-0.403469
C	1.155169	-5.262264	-1.038399
C	2.130992	-6.150683	-0.913487
H	0.782096	1.642141	1.511438
H	-2.157924	2.096233	2.122232
H	-0.800096	2.182826	3.195473
H	-1.861573	1.990641	-1.631957
H	-2.507465	2.134877	-0.018057
H	0.162069	4.099694	1.842065
H	-1.268591	4.074247	0.817062
H	-1.416561	4.461903	2.521478
H	-1.054324	-2.549226	1.131842
H	0.457262	-2.505022	2.043687
H	1.762394	-2.761384	-0.056684
H	0.288375	-2.672724	-1.004045
H	-3.768836	-0.138799	0.921782
H	-0.550892	-4.748027	0.119661
H	0.936192	-4.862020	1.042432
H	2.349161	4.306907	-1.059946
H	2.072533	0.240293	-0.005010
H	-3.952306	-2.645546	-0.160403
H	-2.221433	-2.594482	-2.271163
H	4.828879	3.330926	-0.398093
H	0.778941	-5.030176	-2.031268
H	2.557121	-6.650494	-1.772438
H	2.544361	-6.411385	0.053242

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	1.325348
O1	C15	1.431233
O2	C14	1.348184
O2	C22	1.344306
O3	C11	1.198628
O4	C12	1.204364
N5	C8	1.457534
N5	C10	1.461269
N5	C12	1.366379
N6	C12	1.414646
N6	C19	1.377605
N6	C20	1.372041
N7	C20	1.294099
N7	C23	1.369645
C8	C9	1.531152
C8	C11	1.529085
C8	H26	1.092920
C9	C13	1.521144
C9	H28	1.090279
C9	H27	1.091914
C10	C14	1.483879
C10	H30	1.092204
C10	H29	1.088487
C13	H33	1.089355
C13	H32	1.090803
C13	H31	1.091795
C14	C17	1.355395
C15	H34	1.092643
C15	C16	1.512750
C15	H35	1.093480
C16	H36	1.092988
C16	C18	1.528636
C16	H37	1.093078
C17	C21	1.426414
C17	H38	1.077678
C18	H40	1.093416
C18	C24	1.495026
C18	H39	1.096029
C19	H41	1.075495
C19	C23	1.356961
C20	H42	1.077959
C21	C22	1.352903
C21	H43	1.077033
C22	H44	1.077615
C23	H45	1.077946
C24	C25	1.325565
C24	H46	1.086831
C25	H47	1.081293
C25	H48	1.083238

Total SCF energy

	Value	Units
Total Energy	-1164.99824554	Eh
Nuclear Repulsion	2337.02234253	Eh
Electronic Energy	-3502.02058807	Eh
One Electron Energy	-6229.90890923	Eh
Two Electron Energy	2727.88832116	Eh
Potential Energy	-2325.07765741	Eh
Kinetic Energy	1160.07941187	Eh
Virial Ratio	2.00424008
Dispersion correction	-0.028172436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.09065	0.92832	-1.16232
y	-12.41966	11.98164	-0.43802
z	6.30293	-5.88073	0.42221
μ [Debye]			3.33462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99824554	Eh
Final Single Point Energy	-1165.02641797
Nuclear Repulsion	2337.02234253	Eh
Dispersion correction	-0.028172436	Eh

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