pefurazoate_CONF799_gas

Title:	pefurazoate_CONF799_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211113
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_CONF799_gas
O	-0.241171	-1.231267	0.440470
O	-2.047641	-0.132415	-1.988979
O	-1.303563	-0.927464	2.387399
O	-0.016416	3.117901	-1.497668
N	-0.553381	1.509333	0.023361
N	1.684345	1.955226	-0.555412
N	3.586486	0.837309	-0.521792
C	-0.232506	0.956294	1.332661
C	-0.765620	1.805074	2.488919
C	-1.970433	1.610860	-0.311183
C	-0.679209	-0.501225	1.456882
C	0.311387	2.255267	-0.724592
C	-0.312522	3.254521	2.403391
C	-2.532806	0.335735	-0.823503
C	-0.557004	-2.629999	0.425757
C	0.381748	-3.448312	1.291291
C	-3.494205	-0.495987	-0.354063
C	1.870988	-3.285715	0.969745
C	2.691198	2.891486	-0.623590
C	2.296580	0.728870	-0.514042
C	-3.603998	-1.553990	-1.305172
C	-2.697439	-1.276037	-2.269794
C	3.846871	2.180445	-0.577974
C	2.213236	-3.608913	-0.451813
C	2.825676	-4.717495	-0.845294
H	0.855102	0.943224	1.433622
H	-1.853803	1.748621	2.553684
H	-0.401182	1.359670	3.415641
H	-2.090638	2.406102	-1.045756
H	-2.545051	1.910309	0.566759
H	-0.743791	3.776408	1.548571
H	-0.613203	3.800046	3.297128
H	0.773701	3.333380	2.325272
H	-0.476899	-2.917262	-0.622018
H	-1.593504	-2.777594	0.731577
H	0.102413	-4.496447	1.150182
H	0.205721	-3.221800	2.344626
H	-4.050707	-0.377100	0.561132
H	2.437366	-3.938343	1.637759
H	2.194410	-2.266224	1.199815
H	2.487465	3.945367	-0.692912
H	1.735508	-0.191884	-0.514584
H	-4.268487	-2.401011	-1.271877
H	-2.422044	-1.775618	-3.183788
H	4.856154	2.558910	-0.586942
H	1.929570	-2.877385	-1.203380
H	3.044528	-4.908115	-1.887038
H	3.142392	-5.474614	-0.137680

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	1.434022
O1	C11	1.325870
O2	C14	1.346434
O2	C22	1.344978
O3	C11	1.198899
O4	C12	1.203843
N5	C10	1.459542
N5	C8	1.457079
N5	C12	1.365165
N6	C12	1.415507
N6	C19	1.376584
N6	C20	1.371310
N7	C23	1.369296
N7	C20	1.294479
C8	C9	1.530219
C8	C11	1.529489
C8	H26	1.092362
C9	C13	1.521022
C9	H27	1.091569
C9	H28	1.090877
C10	C14	1.484816
C10	H30	1.091163
C10	H29	1.089246
C13	H33	1.091880
C13	H31	1.090448
C13	H32	1.089391
C14	C17	1.355147
C15	C16	1.516588
C15	H35	1.090707
C15	H34	1.089389
C16	C18	1.532209
C16	H36	1.093859
C16	H37	1.091700
C17	C21	1.426896
C17	H38	1.077688
C18	C24	1.497470
C18	H40	1.094027
C18	H39	1.092223
C19	C23	1.357660
C19	H41	1.075629
C20	H42	1.078235
C21	C22	1.352628
C21	H43	1.077079
C22	H44	1.077408
C23	H45	1.077946
C24	C25	1.326222
C24	H46	1.086486
C25	H48	1.083631
C25	H47	1.081417

Total SCF energy

	Value	Units
Total Energy	-1164.99634242	Eh
Nuclear Repulsion	2374.29852537	Eh
Electronic Energy	-3539.29486778	Eh
One Electron Energy	-6304.70736760	Eh
Two Electron Energy	2765.41249982	Eh
Potential Energy	-2325.07578464	Eh
Kinetic Energy	1160.07944222	Eh
Virial Ratio	2.00423842
Dispersion correction	-0.029210181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.12385	-3.11579	-0.99194
y	-10.79110	10.31874	-0.47236
z	10.55733	-9.90945	0.64788
μ [Debye]			3.24198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99634242	Eh
Final Single Point Energy	-1165.0255526
Nuclear Repulsion	2374.29852537	Eh
Dispersion correction	-0.029210181	Eh

Report data

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