pefurazoate_CONF54_water

Title:	pefurazoate_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210891
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_CONF54_water
O	0.068883	-1.109498	0.065755
O	-3.653766	0.355308	0.188163
O	-1.421274	-1.188116	1.730593
O	0.157983	1.398214	-2.277974
N	-0.491061	1.593464	-0.100942
N	1.776557	1.470704	-0.701028
N	3.923690	0.987397	-0.813206
C	-0.322190	0.910090	1.186507
C	-1.089459	1.564556	2.325899
C	-1.869907	1.843933	-0.524199
C	-0.652532	-0.576200	1.032444
C	0.421152	1.461896	-1.096582
C	-0.708124	3.020903	2.536243
C	-2.684187	0.613200	-0.725636
C	-0.115353	-2.497884	-0.254625
C	1.003147	-2.917891	-1.177316
C	-2.659082	-0.378251	-1.651213
C	2.396580	-2.822120	-0.551202
C	2.391729	2.196584	0.297917
C	2.756532	0.769796	-1.338993
C	-3.672464	-1.308990	-1.275175
C	-4.238688	-0.811399	-0.151792
C	3.707685	1.883542	0.205785
C	2.528660	-3.650105	0.685962
C	2.761236	-3.164247	1.899678
H	0.733504	0.942222	1.462747
H	-2.167543	1.468431	2.193640
H	-0.850161	1.002687	3.229791
H	-1.839537	2.432927	-1.437988
H	-2.345699	2.479102	0.222866
H	0.358210	3.129312	2.741689
H	-0.947911	3.648824	1.677503
H	-1.244303	3.428173	3.393065
H	-1.086896	-2.622100	-0.737758
H	-0.111994	-3.092668	0.660414
H	0.970577	-2.328678	-2.097351
H	0.800493	-3.951467	-1.469903
H	-1.992843	-0.443124	-2.495767
H	2.641275	-1.782003	-0.326792
H	3.124621	-3.158159	-1.295108
H	1.865264	2.887257	0.933737
H	2.548502	0.115936	-2.170811
H	-3.941078	-2.224624	-1.776172
H	-5.038950	-1.154616	0.483729
H	4.514514	2.262111	0.812089
H	2.405394	-4.723351	0.561523
H	2.839698	-3.809835	2.765064
H	2.886298	-2.101214	2.074642

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	1.436733
O1	C11	1.318838
O2	C14	1.357063
O2	C22	1.348669
O3	C11	1.205329
O4	C12	1.212023
N5	C8	1.467325
N5	C10	1.463932
N5	C12	1.356739
N6	C12	1.411971
N6	C19	1.379576
N6	C20	1.363313
N7	C23	1.374073
N7	C20	1.298484
C8	C11	1.530333
C8	C9	1.521592
C8	H26	1.091710
C9	C13	1.520068
C9	H28	1.090863
C9	H27	1.090412
C10	C14	1.489407
C10	H30	1.089919
C10	H29	1.087588
C13	H31	1.091343
C13	H32	1.090512
C13	H33	1.089725
C14	C17	1.356576
C15	C16	1.509572
C15	H34	1.092128
C15	H35	1.091364
C16	C18	1.530636
C16	H37	1.093140
C16	H36	1.093022
C17	C21	1.426402
C17	H38	1.077662
C18	C24	1.494516
C18	H40	1.093783
C18	H39	1.091824
C19	C23	1.355811
C19	H41	1.076319
C20	H42	1.078300
C21	C22	1.352847
C21	H43	1.077746
C22	H44	1.078009
C23	H45	1.077911
C24	C25	1.327877
C24	H46	1.087445
C25	H48	1.084570
C25	H47	1.082512

Solvation input


CPCM Dielectric	-0.04019242Eh
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	-1165.01563647	Eh
Nuclear Repulsion	2419.57476706	Eh
Electronic Energy	-3584.59040353	Eh
One Electron Energy	-6395.87936207	Eh
Two Electron Energy	2811.28895854	Eh
Potential Energy	-2325.05136496	Eh
Kinetic Energy	1160.03572849	Eh
Virial Ratio	2.00429289
Dispersion correction	-0.030943662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.88569	-4.98867	-1.10298
y	-6.73466	6.87170	0.13703
z	8.85648	-8.07503	0.78145
μ [Debye]			3.45349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01563647	Eh
Final Single Point Energy	-1165.04658013
CPCM Dielectric	-0.04019242	Eh
Nuclear Repulsion	2419.57476706	Eh
Dispersion correction	-0.030943662	Eh

Report data

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