pefurazoate_CONF1192_water

Title:	pefurazoate_CONF1192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435410
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_CONF1192_water
O	0.032744	-1.683893	0.606672
O	-2.718913	0.267087	-1.744275
O	-0.003171	-0.842096	-1.457588
O	-0.376387	3.916026	-0.838558
N	-0.402624	1.706349	-0.299566
N	1.531071	2.742794	-1.148696
N	3.593964	3.439681	-1.487264
C	0.330381	0.654019	0.399740
C	0.123793	0.708890	1.915204
C	-1.847831	1.765847	-0.048388
C	0.070981	-0.697793	-0.261105
C	0.180688	2.841383	-0.742725
C	0.464434	2.077280	2.485985
C	-2.531989	0.507223	-0.423914
C	-0.152420	-3.020626	0.112295
C	-0.181813	-3.955606	1.298056
C	-3.024185	-0.525194	0.303416
C	1.130318	-3.999440	2.081891
C	2.165161	1.747289	-1.864214
C	2.444171	3.739141	-0.963972
C	-3.536803	-1.471604	-0.633949
C	-3.315977	-0.938416	-1.857065
C	3.427099	2.202212	-2.060623
C	1.059041	-4.955876	3.228353
C	1.806473	-6.045543	3.358792
H	1.398976	0.818988	0.241693
H	-0.891334	0.423477	2.196590
H	0.784103	-0.033827	2.362939
H	-2.260162	2.596620	-0.617242
H	-2.049334	1.978042	1.003349
H	1.465356	2.398598	2.189429
H	-0.238878	2.852752	2.179127
H	0.443959	2.044632	3.574891
H	0.663821	-3.276105	-0.567484
H	-1.090431	-3.072599	-0.444134
H	-0.405654	-4.951117	0.907690
H	-1.012021	-3.689200	1.958147
H	-3.020516	-0.607045	1.378515
H	1.359107	-3.001126	2.466913
H	1.949107	-4.277715	1.412743
H	1.665927	0.852836	-2.194218
H	2.210248	4.641072	-0.421415
H	-4.003046	-2.419579	-0.421685
H	-3.532844	-1.278712	-2.856802
H	4.224357	1.709295	-2.592807
H	0.323071	-4.726930	3.994904
H	1.703597	-6.705083	4.211023
H	2.552283	-6.317469	2.620275

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	1.314113
O1	C15	1.437202
O2	C14	1.354976
O2	C22	1.349979
O3	C11	1.207433
O4	C12	1.214238
N5	C12	1.350905
N5	C10	1.468078
N5	C8	1.460727
N6	C12	1.413530
N6	C20	1.364031
N6	C19	1.380241
N7	C23	1.374014
N7	C20	1.298281
C8	H26	1.092744
C8	C9	1.530464
C8	C11	1.526892
C9	H27	1.091385
C9	H28	1.090002
C9	C13	1.521288
C10	H30	1.091687
C10	H29	1.088024
C10	C14	1.480955
C13	H31	1.092262
C13	H33	1.089588
C13	H32	1.090947
C14	C17	1.355415
C15	C16	1.510325
C15	H35	1.091870
C15	H34	1.092528
C16	H37	1.093589
C16	H36	1.092489
C16	C18	1.529054
C17	H38	1.078217
C17	C21	1.427278
C18	H39	1.094174
C18	H40	1.093440
C18	C24	1.494733
C19	C23	1.355736
C19	H41	1.076189
C20	H42	1.078224
C21	C22	1.352430
C21	H43	1.077541
C22	H44	1.078103
C23	H45	1.077872
C24	H46	1.087046
C24	C25	1.327796
C25	H47	1.082531
C25	H48	1.084243

Solvation input


CPCM Dielectric	-0.04422040Eh
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	-1165.01777356	Eh
Nuclear Repulsion	2312.55617346	Eh
Electronic Energy	-3477.57394702	Eh
One Electron Energy	-6181.13348815	Eh
Two Electron Energy	2703.55954114	Eh
Potential Energy	-2325.04121062	Eh
Kinetic Energy	1160.02343706	Eh
Virial Ratio	2.00430538
Dispersion correction	-0.027429404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.91395	-3.27912	-1.36518
y	-22.50316	19.49645	-3.00671
z	20.94937	-18.70626	2.24311
μ [Debye]			10.14669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01777356	Eh
Final Single Point Energy	-1165.04520296
CPCM Dielectric	-0.0442204	Eh
Nuclear Repulsion	2312.55617346	Eh
Dispersion correction	-0.027429404	Eh

Report data

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