pefurazoate_CONF142_water

Title:	pefurazoate_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435407
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_CONF142_water
O	0.834037	-0.703987	0.982985
O	-3.153389	-0.122408	0.264199
O	-0.960332	-0.729240	2.323081
O	0.624360	1.012703	-2.101239
N	-0.321478	1.611345	-0.117958
N	2.006252	1.672559	-0.435649
N	4.156920	1.373329	-0.071682
C	-0.214565	1.359945	1.324549
C	-1.257248	2.096302	2.151359
C	-1.654655	1.518685	-0.718963
C	-0.194371	-0.146493	1.599864
C	0.721373	1.389005	-0.952872
C	-1.178919	3.605511	1.984898
C	-2.252621	0.156299	-0.711983
C	1.123226	-2.099027	1.184409
C	0.466979	-2.976376	0.141862
C	-2.089627	-0.934237	-1.500979
C	0.988239	-2.728006	-1.264241
C	2.426050	2.753162	0.309085
C	3.095202	0.881027	-0.635619
C	-2.937437	-1.950472	-0.969175
C	-3.553181	-1.399925	0.101884
C	3.752512	2.550208	0.510102
C	0.391902	-3.586908	-2.333058
C	-0.543189	-4.517555	-2.177069
H	0.756743	1.722225	1.665725
H	-2.266270	1.739346	1.944395
H	-1.061980	1.846289	3.195120
H	-1.586791	1.885661	-1.739918
H	-2.311566	2.213730	-0.197509
H	-0.185178	3.982948	2.232117
H	-1.414432	3.931716	0.971389
H	-1.887795	4.093962	2.652805
H	0.829733	-2.398854	2.190380
H	2.209548	-2.165069	1.118705
H	-0.617633	-2.850678	0.182066
H	0.669900	-4.010610	0.434088
H	-1.443355	-1.008662	-2.359778
H	2.075937	-2.865699	-1.280692
H	0.831459	-1.683459	-1.550879
H	1.776637	3.568406	0.579736
H	3.042013	-0.047529	-1.181680
H	-3.063828	-2.955154	-1.337592
H	-4.275386	-1.774936	0.808852
H	4.441095	3.190573	1.036856
H	0.780813	-3.406857	-3.331175
H	-0.910793	-5.084093	-3.023084
H	-0.979420	-4.756584	-1.215160

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	1.322483
O1	C15	1.438867
O2	C14	1.357200
O2	C22	1.348417
O3	C11	1.203883
O4	C12	1.212337
N5	C8	1.468148
N5	C10	1.465317
N5	C12	1.354273
N6	C19	1.377883
N6	C20	1.361001
N6	C12	1.413802
N7	C20	1.299089
N7	C23	1.373704
C8	C11	1.531523
C8	C9	1.520863
C8	H26	1.091369
C9	C13	1.520380
C9	H28	1.090905
C9	H27	1.090127
C10	C14	1.487853
C10	H29	1.087026
C10	H30	1.089281
C13	H33	1.089582
C13	H32	1.090448
C13	H31	1.091374
C14	C17	1.355858
C15	C16	1.512384
C15	H35	1.090309
C15	H34	1.089960
C16	H37	1.093715
C16	C18	1.520041
C16	H36	1.092611
C17	C21	1.426300
C17	H38	1.077378
C18	H40	1.094450
C18	H39	1.096502
C18	C24	1.495226
C19	H41	1.076853
C19	C23	1.356871
C20	H42	1.078530
C21	C22	1.352557
C21	H43	1.077540
C22	H44	1.077969
C23	H45	1.077814
C24	H46	1.086236
C24	C25	1.328470
C25	H48	1.082913
C25	H47	1.082515

Solvation input


CPCM Dielectric	-0.03904046Eh
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	-1165.01399190	Eh
Nuclear Repulsion	2431.57785639	Eh
Electronic Energy	-3596.59184828	Eh
One Electron Energy	-6419.79798583	Eh
Two Electron Energy	2823.20613755	Eh
Potential Energy	-2325.05133942	Eh
Kinetic Energy	1160.03734752	Eh
Virial Ratio	2.00429007
Dispersion correction	-0.032193533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.29872	3.16899	-1.12973
y	-6.47280	7.02731	0.55450
z	2.13713	-1.22724	0.90988
μ [Debye]			3.94728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0139919	Eh
Final Single Point Energy	-1165.04618543
CPCM Dielectric	-0.03904046	Eh
Nuclear Repulsion	2431.57785639	Eh
Dispersion correction	-0.032193533	Eh

Report data

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