pefurazoate_CONF301_gas

Title:	pefurazoate_CONF301_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211227
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_CONF301_gas
O	0.342496	-2.149566	0.648033
O	-3.129584	1.581761	-0.738358
O	-1.137805	-2.704433	2.233862
O	0.982028	1.683202	1.357960
N	-0.535205	0.282721	0.404057
N	0.978483	1.493459	-0.907437
N	1.744549	2.754354	-2.544207
C	-0.845961	-0.378867	1.658024
C	-2.226723	-0.046016	2.216688
C	-1.339768	-0.058412	-0.770637
C	-0.595491	-1.881650	1.550867
C	0.486672	1.172801	0.385177
C	-2.351866	1.415946	2.615815
C	-2.048711	1.092689	-1.384242
C	0.826797	-3.491594	0.543125
C	1.813700	-3.836115	1.644018
C	-1.836229	1.795113	-2.522653
C	2.938400	-2.811960	1.815729
C	1.438097	0.632945	-1.879289
C	1.210016	2.757356	-1.362972
C	-2.857365	2.788751	-2.576234
C	-3.607628	2.607705	-1.466385
C	1.905971	1.436972	-2.872166
C	3.710342	-2.564379	0.558932
C	3.843368	-1.382342	-0.028887
H	-0.109756	-0.023460	2.386648
H	-3.006207	-0.307901	1.496844
H	-2.398173	-0.682221	3.084994
H	-2.071668	-0.800496	-0.446518
H	-0.744933	-0.549256	-1.538788
H	-3.344091	1.615744	3.018977
H	-1.621832	1.680858	3.381083
H	-2.200832	2.086142	1.771808
H	1.313962	-3.524645	-0.430964
H	-0.005813	-4.197761	0.536294
H	2.238217	-4.813363	1.393411
H	1.288971	-3.968092	2.591677
H	-1.037613	1.635914	-3.229403
H	3.616972	-3.185019	2.588799
H	2.541072	-1.867828	2.194838
H	1.453211	-0.435443	-1.745639
H	0.939740	3.627922	-0.786627
H	-3.005832	3.535045	-3.338146
H	-4.478247	3.109298	-1.078056
H	2.365197	1.137297	-3.800755
H	4.190391	-3.432260	0.112508
H	4.423243	-1.257507	-0.933391
H	3.390712	-0.487059	0.381028

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	1.430592
O1	C11	1.329176
O2	C14	1.350794
O2	C22	1.345775
O3	C11	1.198982
O4	C12	1.205070
N5	C10	1.464104
N5	C8	1.451448
N5	C12	1.355298
N6	C12	1.419701
N6	C19	1.377035
N6	C20	1.363288
N7	C23	1.367154
N7	C20	1.296553
C8	C11	1.527277
C8	C9	1.526237
C8	H26	1.095082
C9	C13	1.520624
C9	H27	1.092865
C9	H28	1.090003
C10	C14	1.484636
C10	H29	1.091522
C10	H30	1.088491
C13	H32	1.090304
C13	H31	1.089481
C13	H33	1.088265
C14	C17	1.354447
C15	C16	1.518103
C15	H35	1.091768
C15	H34	1.089620
C16	C18	1.530793
C16	H36	1.094547
C16	H37	1.091245
C17	C21	1.425800
C17	H38	1.078252
C18	C24	1.495570
C18	H39	1.094198
C18	H40	1.092236
C19	C23	1.360577
C19	H41	1.076821
C20	H42	1.078475
C21	C22	1.351827
C21	H43	1.076804
C22	H44	1.077206
C23	H45	1.078411
C24	C25	1.326815
C24	H46	1.087639
C25	H48	1.083725
C25	H47	1.081650

Total SCF energy

	Value	Units
Total Energy	-1164.99682708	Eh
Nuclear Repulsion	2369.74866271	Eh
Electronic Energy	-3534.74548979	Eh
One Electron Energy	-6295.64298569	Eh
Two Electron Energy	2760.89749590	Eh
Potential Energy	-2325.09131108	Eh
Kinetic Energy	1160.09448399	Eh
Virial Ratio	2.00422581
Dispersion correction	-0.029872896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.91949	-4.57900	-0.65950
y	-11.53347	10.30046	-1.23300
z	7.27023	-7.60572	-0.33549
μ [Debye]			3.65506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99682708	Eh
Final Single Point Energy	-1165.02669998
Nuclear Repulsion	2369.74866271	Eh
Dispersion correction	-0.029872896	Eh

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