pefurazoate_CONF25_water

Title:	pefurazoate_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435385
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_CONF25_water
O	-0.278502	-1.394524	-0.323225
O	-2.481022	0.112687	-1.888245
O	-1.024623	-1.620111	1.776972
O	0.056959	3.261388	-1.136302
N	-0.460614	1.363115	0.011055
N	1.751691	1.855923	-0.615009
N	3.593838	0.721705	-1.027078
C	-0.058447	0.474385	1.098505
C	-0.438991	1.013939	2.476405
C	-1.895826	1.642746	-0.096790
C	-0.537196	-0.960743	0.894496
C	0.383753	2.225040	-0.596752
C	0.054596	2.434539	2.698379
C	-2.665740	0.480076	-0.596120
C	-0.537520	-2.770240	-0.661634
C	0.733970	-3.590890	-0.673811
C	-3.572551	-0.337245	-0.010742
C	1.479967	-3.688147	0.658874
C	2.795938	2.738701	-0.448145
C	2.297368	0.658094	-0.974223
C	-3.968987	-1.279657	-1.007618
C	-3.272168	-0.958813	-2.120945
C	3.916436	2.013208	-0.688840
C	2.297680	-2.479292	0.988883
C	2.311157	-1.842135	2.155013
H	1.030200	0.394611	1.089478
H	-1.515496	0.953962	2.647803
H	0.020293	0.356186	3.216063
H	-2.034038	2.498419	-0.754192
H	-2.296279	1.935635	0.874731
H	-0.457576	3.162157	2.066862
H	-0.118288	2.733667	3.731718
H	1.127250	2.524974	2.511564
H	-0.974199	-2.746306	-1.658762
H	-1.275655	-3.194516	0.018096
H	1.409785	-3.218766	-1.449393
H	0.435175	-4.592757	-0.991223
H	-3.914539	-0.280583	1.010152
H	2.164027	-4.539694	0.585587
H	0.787793	-3.920369	1.472116
H	2.646801	3.765093	-0.160041
H	1.693495	-0.198486	-1.224871
H	-4.675974	-2.086349	-0.904645
H	-3.237463	-1.378306	-3.113517
H	4.939695	2.347188	-0.634604
H	2.955283	-2.128617	0.196876
H	2.964028	-0.995073	2.325962
H	1.682541	-2.147290	2.983644

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	1.318307
O1	C15	1.440210
O2	C14	1.355980
O2	C22	1.352100
O3	C11	1.204622
O4	C12	1.213229
N5	C8	1.460865
N5	C10	1.466171
N5	C12	1.351037
N6	C19	1.377531
N6	C12	1.416981
N6	C20	1.364402
N7	C23	1.373483
N7	C20	1.299105
C8	C9	1.527920
C8	C11	1.526569
C8	H26	1.091603
C9	C13	1.520199
C9	H28	1.091180
C9	H27	1.091713
C10	H29	1.087868
C10	H30	1.090871
C10	C14	1.481182
C13	H33	1.092550
C13	H32	1.089567
C13	H31	1.091129
C14	C17	1.353879
C15	H34	1.088818
C15	H35	1.089443
C15	C16	1.513374
C16	C18	1.530366
C16	H36	1.093951
C16	H37	1.092596
C17	H38	1.078142
C17	C21	1.427958
C18	C24	1.496292
C18	H40	1.092884
C18	H39	1.094733
C19	H41	1.076441
C19	C23	1.356389
C20	H42	1.077597
C21	C22	1.352034
C21	H43	1.077583
C22	H44	1.078136
C23	H45	1.077749
C24	C25	1.328913
C24	H46	1.087515
C25	H47	1.083041
C25	H48	1.083931

Solvation input


CPCM Dielectric	-0.03857393Eh
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	-1165.01456281	Eh
Nuclear Repulsion	2430.68413633	Eh
Electronic Energy	-3595.69869914	Eh
One Electron Energy	-6418.22393261	Eh
Two Electron Energy	2822.52523347	Eh
Potential Energy	-2325.04500100	Eh
Kinetic Energy	1160.03043819	Eh
Virial Ratio	2.00429655
Dispersion correction	-0.032327161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.86725	-4.18835	-1.32110
y	-10.02213	8.92333	-1.09881
z	12.75434	-12.07429	0.68005
μ [Debye]			4.69729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01456281	Eh
Final Single Point Energy	-1165.04688997
CPCM Dielectric	-0.03857393	Eh
Nuclear Repulsion	2430.68413633	Eh
Dispersion correction	-0.032327161	Eh

Report data

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