pefurazoate_CONF595_water

Title:	pefurazoate_CONF595_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435360
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_CONF595_water
O	1.401324	-2.305076	-0.120903
O	-2.852263	2.217798	-0.545067
O	1.545923	-0.615803	1.335212
O	1.849505	0.739278	-1.353107
N	-0.118924	0.880979	-0.257748
N	1.050167	2.816249	-0.934692
N	0.574395	4.923771	-1.368203
C	-0.213443	-0.574871	-0.297422
C	-0.544746	-1.144390	-1.676076
C	-0.915973	1.551188	0.772676
C	1.020350	-1.153302	0.390240
C	0.960654	1.407984	-0.863072
C	-1.795673	-0.524794	-2.279321
C	-2.371612	1.499109	0.496167
C	2.535344	-2.977228	0.457920
C	2.172178	-3.785826	1.684948
C	-3.383715	0.823319	1.090928
C	1.130747	-4.872746	1.418221
C	2.241320	3.506776	-0.868871
C	0.083671	3.727402	-1.251946
C	-4.568345	1.145821	0.361050
C	-4.181788	1.990230	-0.621125
C	1.919837	4.799134	-1.119538
C	0.839875	-5.663972	2.652574
C	1.108935	-6.954527	2.811126
H	-1.052281	-0.838370	0.356390
H	0.294699	-1.034101	-2.362115
H	-0.708826	-2.215664	-1.554051
H	-0.573799	2.576410	0.902181
H	-0.735703	1.054064	1.727477
H	-2.651203	-0.605909	-1.606193
H	-1.658706	0.527228	-2.526831
H	-2.057022	-1.041866	-3.202299
H	3.321521	-2.255582	0.683033
H	2.896456	-3.629146	-0.336398
H	1.839239	-3.128293	2.491566
H	3.098736	-4.250615	2.032152
H	-3.296095	0.170380	1.944810
H	1.483554	-5.535219	0.622895
H	0.204015	-4.412368	1.062297
H	3.175451	3.029498	-0.628531
H	-0.944638	3.455591	-1.423125
H	-5.569903	0.793580	0.545553
H	-4.714151	2.495764	-1.410410
H	2.581481	5.649833	-1.133419
H	0.389181	-5.114317	3.475013
H	0.885895	-7.471201	3.735975
H	1.560650	-7.544906	2.021701

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	1.316431
O1	C15	1.439731
O2	C22	1.351003
O2	C14	1.353406
O3	C11	1.207520
O4	C12	1.215466
N5	C10	1.465005
N5	C8	1.459454
N5	C12	1.345229
N6	C19	1.378407
N6	C12	1.412923
N6	C20	1.365637
N7	C23	1.373893
N7	C20	1.298316
C8	H26	1.095697
C8	C9	1.528005
C8	C11	1.526338
C9	H28	1.090615
C9	H27	1.089716
C9	C13	1.520731
C10	H29	1.088547
C10	H30	1.091455
C10	C14	1.482584
C13	H32	1.089390
C13	H31	1.091610
C13	H33	1.089750
C14	C17	1.354542
C15	C16	1.513710
C15	H35	1.089192
C15	H34	1.090653
C16	C18	1.528763
C16	H36	1.092626
C16	H37	1.093201
C17	C21	1.428313
C17	H38	1.078481
C18	H39	1.093566
C18	C24	1.494748
C18	H40	1.094286
C19	H41	1.076178
C19	C23	1.355129
C20	H42	1.077313
C21	C22	1.351710
C21	H43	1.077605
C22	H44	1.077936
C23	H45	1.077801
C24	H46	1.087038
C24	C25	1.327804
C25	H48	1.084336
C25	H47	1.082610

Solvation input


CPCM Dielectric	-0.04193789Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.01832209	Eh
Nuclear Repulsion	2264.23236508	Eh
Electronic Energy	-3429.25068717	Eh
One Electron Energy	-6085.18284601	Eh
Two Electron Energy	2655.93215883	Eh
Potential Energy	-2325.05237106	Eh
Kinetic Energy	1160.03404897	Eh
Virial Ratio	2.00429666
Dispersion correction	-0.025698203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.20426	0.58349	-1.62077
y	-27.79561	25.72890	-2.06670
z	5.27233	-4.41741	0.85492
μ [Debye]			7.02063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01832209	Eh
Final Single Point Energy	-1165.0440203
CPCM Dielectric	-0.04193789	Eh
Nuclear Repulsion	2264.23236508	Eh
Dispersion correction	-0.025698203	Eh

Report data

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