pefurazoate_CONF275_water

Title:	pefurazoate_CONF275_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435384
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_CONF275_water
O	-0.380451	-1.246293	0.725427
O	-1.894627	-0.151548	-1.961976
O	-1.699395	-0.793374	2.471007
O	0.028964	2.868024	-1.546448
N	-0.637932	1.482034	0.130093
N	1.634898	1.796630	-0.356524
N	3.507746	0.649779	-0.210680
C	-0.380468	0.973381	1.474647
C	-0.894991	1.913165	2.561062
C	-2.040835	1.581171	-0.270413
C	-0.920396	-0.447019	1.619085
C	0.278765	2.100846	-0.641046
C	-0.328087	3.316083	2.412026
C	-2.537589	0.316416	-0.867162
C	-0.712623	-2.645211	0.727623
C	0.295978	-3.340105	-0.156882
C	-3.559781	-0.509685	-0.542221
C	1.710950	-3.324984	0.426704
C	2.649177	2.722509	-0.276250
C	2.216514	0.563684	-0.325018
C	-3.546408	-1.562930	-1.507990
C	-2.510814	-1.297475	-2.335375
C	3.788508	1.992799	-0.166319
C	2.716733	-3.912871	-0.509428
C	3.755337	-3.254953	-1.011477
H	0.698217	0.889672	1.615503
H	-1.985704	1.947841	2.579868
H	-0.587875	1.495659	3.521070
H	-2.157260	2.412909	-0.963622
H	-2.656969	1.822768	0.595267
H	-0.708679	3.824771	1.524982
H	-0.600041	3.927888	3.271287
H	0.762668	3.306622	2.352891
H	-1.727853	-2.768708	0.346252
H	-0.676807	-3.036738	1.746451
H	0.283997	-2.884694	-1.151564
H	-0.036491	-4.372564	-0.286995
H	-4.239433	-0.386347	0.285544
H	1.704309	-3.895660	1.361205
H	2.011757	-2.307988	0.690782
H	2.466584	3.783541	-0.277908
H	1.643347	-0.342088	-0.434266
H	-4.215026	-2.406051	-1.567372
H	-2.110601	-1.803745	-3.198802
H	4.796202	2.359075	-0.056164
H	2.559004	-4.949955	-0.793916
H	4.450419	-3.728654	-1.692955
H	3.951027	-2.217665	-0.761157

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	1.437816
O1	C11	1.314916
O2	C14	1.353147
O2	C22	1.353611
O3	C11	1.205227
O4	C12	1.212731
N5	C8	1.460425
N5	C10	1.462317
N5	C12	1.348302
N6	C19	1.375666
N6	C20	1.363608
N6	C12	1.418660
N7	C23	1.372770
N7	C20	1.299140
C8	C9	1.525852
C8	C11	1.526408
C8	H26	1.091059
C9	C13	1.520451
C9	H27	1.091426
C9	H28	1.090984
C10	H29	1.088982
C10	H30	1.089675
C10	C14	1.484075
C13	H33	1.092398
C13	H31	1.091082
C13	H32	1.089309
C14	C17	1.353849
C15	H34	1.091507
C15	H35	1.092056
C15	C16	1.510795
C16	H37	1.092445
C16	C18	1.530669
C16	H36	1.094045
C17	C21	1.429060
C17	H38	1.078116
C18	C24	1.494508
C18	H39	1.094992
C18	H40	1.092933
C19	C23	1.357438
C19	H41	1.076630
C20	H42	1.077441
C21	C22	1.351846
C21	H43	1.077696
C22	H44	1.077955
C23	H45	1.077840
C24	C25	1.328009
C24	H46	1.086902
C25	H48	1.084860
C25	H47	1.082564

Solvation input


CPCM Dielectric	-0.04116024Eh
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	-1165.01485855	Eh
Nuclear Repulsion	2384.22148966	Eh
Electronic Energy	-3549.23634822	Eh
One Electron Energy	-6324.80393143	Eh
Two Electron Energy	2775.56758322	Eh
Potential Energy	-2325.05404553	Eh
Kinetic Energy	1160.03918698	Eh
Virial Ratio	2.00428923
Dispersion correction	-0.029772818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.15484	-4.62133	-1.46649
y	-8.63477	7.96733	-0.66744
z	7.84718	-6.81782	1.02936
μ [Debye]			4.85985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01485855	Eh
Final Single Point Energy	-1165.04463137
CPCM Dielectric	-0.04116024	Eh
Nuclear Repulsion	2384.22148966	Eh
Dispersion correction	-0.029772818	Eh

Report data

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