pefurazoate_CONF408_water

Title:	pefurazoate_CONF408_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435374
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_CONF408_water
O	-0.174952	-1.177211	1.203600
O	-1.668866	-0.336749	-1.916056
O	-1.711018	-0.501101	2.677525
O	0.065261	2.582203	-1.692352
N	-0.555727	1.445413	0.172559
N	1.709939	1.825469	-0.331164
N	3.655443	0.867190	0.057623
C	-0.307841	1.135205	1.578559
C	-0.873723	2.194133	2.519103
C	-1.953485	1.415146	-0.259326
C	-0.831025	-0.265339	1.888020
C	0.343260	1.986447	-0.672770
C	-0.315544	3.577128	2.224591
C	-2.337344	0.096145	-0.820636
C	-0.514750	-2.563580	1.381172
C	0.559240	-3.388630	0.712847
C	-3.276941	-0.811360	-0.464842
C	0.634578	-3.213875	-0.804216
C	2.662976	2.808353	-0.476323
C	2.373583	0.674554	-0.019761
C	-3.181607	-1.879964	-1.408895
C	-2.187721	-1.538945	-2.258579
C	3.846611	2.199415	-0.214666
C	1.737710	-4.031708	-1.393714
C	2.796146	-3.535740	-2.023510
H	0.768454	1.101957	1.749189
H	-1.964479	2.215836	2.491639
H	-0.601783	1.900602	3.534524
H	-2.130028	2.215959	-0.976377
H	-2.599722	1.628707	0.590948
H	0.776334	3.582411	2.230132
H	-0.649140	3.963086	1.260111
H	-0.647335	4.286242	2.982308
H	-1.498031	-2.748554	0.941413
H	-0.563604	-2.795940	2.446073
H	0.348838	-4.434843	0.948629
H	1.526515	-3.160341	1.168736
H	-3.954048	-0.732529	0.370301
H	0.773516	-2.162943	-1.069173
H	-0.322292	-3.520317	-1.238544
H	2.413756	3.826068	-0.723332
H	1.868902	-0.268534	0.112987
H	-3.770903	-2.781667	-1.440868
H	-1.755438	-2.024292	-3.118383
H	4.827032	2.646693	-0.203335
H	1.655295	-5.108194	-1.267499
H	3.576524	-4.176089	-2.414176
H	2.926454	-2.468867	-2.168522

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	1.315436
O1	C15	1.438407
O2	C22	1.353443
O2	C14	1.354328
O3	C11	1.205525
O4	C12	1.213160
N5	C8	1.460997
N5	C10	1.463273
N5	C12	1.347396
N6	C19	1.376739
N6	C12	1.417893
N6	C20	1.364551
N7	C23	1.373139
N7	C20	1.298562
C8	H26	1.090244
C8	C11	1.526765
C8	C9	1.525180
C9	H27	1.091318
C9	C13	1.520190
C9	H28	1.091417
C10	H29	1.089326
C10	H30	1.089126
C10	C14	1.483974
C13	H32	1.091087
C13	H33	1.089524
C13	H31	1.091905
C14	C17	1.353882
C15	H34	1.092907
C15	H35	1.091051
C15	C16	1.510239
C16	H37	1.093422
C16	C18	1.528952
C16	H36	1.092897
C17	H38	1.078032
C17	C21	1.429069
C18	H39	1.092687
C18	C24	1.494409
C18	H40	1.094599
C19	C23	1.356562
C19	H41	1.076507
C20	H42	1.077840
C21	C22	1.351320
C21	H43	1.077664
C22	H44	1.077819
C23	H45	1.077688
C24	C25	1.327748
C24	H46	1.086989
C25	H48	1.084540
C25	H47	1.082431

Solvation input


CPCM Dielectric	-0.04210055Eh
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	-1165.01621391	Eh
Nuclear Repulsion	2387.86175235	Eh
Electronic Energy	-3552.87796625	Eh
One Electron Energy	-6331.99603708	Eh
Two Electron Energy	2779.11807083	Eh
Potential Energy	-2325.05617918	Eh
Kinetic Energy	1160.03996527	Eh
Virial Ratio	2.00428972
Dispersion correction	-0.029932994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75254	-2.12760	-1.37506
y	-8.18752	7.51083	-0.67669
z	5.63569	-4.45364	1.18204
μ [Debye]			4.91949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01621391	Eh
Final Single Point Energy	-1165.0461469
CPCM Dielectric	-0.04210055	Eh
Nuclear Repulsion	2387.86175235	Eh
Dispersion correction	-0.029932994	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License