pefurazoate_CONF73_water

Title:	pefurazoate_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435351
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_CONF73_water
O	0.501657	-0.730995	0.793718
O	-3.360230	0.107700	0.147085
O	-1.158210	-0.460185	2.264791
O	0.588025	0.893681	-2.317107
N	-0.365574	1.623942	-0.380545
N	1.961712	1.642942	-0.680662
N	4.109702	1.358449	-0.283602
C	-0.275683	1.467346	1.074412
C	-1.251616	2.362776	1.829367
C	-1.704278	1.501272	-0.962332
C	-0.395198	-0.013497	1.446440
C	0.678825	1.337954	-1.192575
C	-0.837716	2.579425	3.277797
C	-2.337781	0.171686	-0.743048
C	0.543184	-2.148494	1.038966
C	1.638988	-2.746288	0.184110
C	-2.081111	-1.068577	-1.227021
C	1.394424	-2.711036	-1.319179
C	2.369723	2.737764	0.051875
C	3.057995	0.853017	-0.853876
C	-2.994884	-1.953063	-0.583325
C	-3.743431	-1.182433	0.238977
C	3.692815	2.541016	0.276862
C	0.339643	-3.628092	-1.857000
C	-0.330637	-4.568852	-1.201366
H	0.728130	1.755601	1.390763
H	-1.274343	3.331395	1.325894
H	-2.266327	1.965961	1.792547
H	-1.632385	1.717402	-2.025084
H	-2.331172	2.283928	-0.537329
H	0.156019	3.025263	3.343925
H	-1.534272	3.259239	3.767559
H	-0.828311	1.653201	3.850150
H	-0.433062	-2.579436	0.812261
H	0.757284	-2.321073	2.095232
H	1.779908	-3.778135	0.515574
H	2.579207	-2.236254	0.409218
H	-1.325909	-1.326713	-1.950800
H	2.332390	-2.947718	-1.832391
H	1.157206	-1.694090	-1.644947
H	1.716988	3.558128	0.297663
H	3.021429	-0.077026	-1.398057
H	-3.075603	-3.019371	-0.717328
H	-4.555990	-1.399060	0.913412
H	4.371025	3.191310	0.805006
H	0.128943	-3.493825	-2.914401
H	-1.062624	-5.182953	-1.710089
H	-0.186740	-4.776023	-0.148046

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	1.439158
O1	C11	1.321060
O2	C14	1.357141
O2	C22	1.348974
O3	C11	1.204747
O4	C12	1.212516
N5	C8	1.466118
N5	C10	1.464805
N5	C12	1.353496
N6	C19	1.379028
N6	C20	1.362285
N6	C12	1.414522
N7	C20	1.298754
N7	C23	1.373455
C8	C9	1.524532
C8	C11	1.531530
C8	H26	1.091242
C9	H27	1.091890
C9	C13	1.521907
C9	H28	1.090163
C10	C14	1.489030
C10	H29	1.086887
C10	H30	1.089116
C13	H33	1.088838
C13	H32	1.089589
C13	H31	1.091171
C14	C17	1.355862
C15	C16	1.512919
C15	H35	1.091476
C15	H34	1.090946
C16	H37	1.093078
C16	H36	1.092902
C16	C18	1.523461
C17	H38	1.077414
C17	C21	1.425356
C18	H40	1.093881
C18	H39	1.095073
C18	C24	1.497600
C19	H41	1.076788
C19	C23	1.356430
C20	H42	1.078170
C21	H43	1.077722
C21	C22	1.352913
C22	H44	1.077980
C23	H45	1.077862
C24	H46	1.086517
C24	C25	1.328217
C25	H48	1.083102
C25	H47	1.082462

Solvation input


CPCM Dielectric	-0.03846347Eh
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	-1165.01430400	Eh
Nuclear Repulsion	2436.15450574	Eh
Electronic Energy	-3601.16880974	Eh
One Electron Energy	-6428.96392295	Eh
Two Electron Energy	2827.79511321	Eh
Potential Energy	-2325.04173055	Eh
Kinetic Energy	1160.02742655	Eh
Virial Ratio	2.00429893
Dispersion correction	-0.032172683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46232	0.38014	-1.08218
y	-8.43798	8.92810	0.49012
z	6.32326	-5.59831	0.72495
μ [Debye]			3.53747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.014304	Eh
Final Single Point Energy	-1165.04647669
CPCM Dielectric	-0.03846347	Eh
Nuclear Repulsion	2436.15450574	Eh
Dispersion correction	-0.032172683	Eh

Report data

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