pefurazoate_CONF929_water

Title:	pefurazoate_CONF929_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210857
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF929_water
O	0.594370	-1.223091	1.351005
O	-2.292845	-0.597640	0.390554
O	0.805721	-0.465624	-0.735661
O	-0.304129	2.305170	-2.255344
N	-0.330655	1.912945	-0.009027
N	1.640287	2.543159	-1.118341
N	3.749224	2.587264	-1.749043
C	0.395227	1.132067	0.996327
C	-0.206259	1.225101	2.393931
C	-1.784824	1.728915	-0.071465
C	0.603124	-0.277501	0.440278
C	0.262606	2.223227	-1.188335
C	-0.299080	2.657923	2.895815
C	-2.218459	0.387088	-0.541593
C	0.725291	-2.582628	0.896273
C	0.388944	-3.502932	2.047292
C	-2.520644	-0.120384	-1.759763
C	0.261920	-4.949308	1.555045
C	2.304197	3.321003	-0.194446
C	2.563179	2.137268	-2.031574
C	-2.790239	-1.508904	-1.565877
C	-2.630589	-1.740804	-0.243878
C	3.595985	3.337130	-0.608669
C	-1.000235	-5.161871	0.780063
C	-1.073691	-5.389251	-0.525985
H	1.407120	1.534589	1.086007
H	-1.177659	0.733920	2.453117
H	0.452463	0.666884	3.059295
H	-2.195399	2.493829	-0.725622
H	-2.193194	1.932071	0.917869
H	-1.003281	3.263610	2.325484
H	-0.632215	2.669280	3.933046
H	0.671018	3.156331	2.859696
H	1.746358	-2.751777	0.546829
H	0.048966	-2.748727	0.054862
H	-0.552186	-3.192085	2.510119
H	1.161659	-3.439597	2.815823
H	-2.537665	0.424581	-2.688802
H	0.270098	-5.612369	2.423169
H	1.131395	-5.216277	0.947757
H	1.806856	3.815656	0.622553
H	2.309053	1.499512	-2.862739
H	-3.065782	-2.234780	-2.312979
H	-2.736726	-2.621345	0.368586
H	4.423718	3.854496	-0.151705
H	-1.921738	-5.088017	1.352285
H	-2.025851	-5.509844	-1.026503
H	-0.186448	-5.465499	-1.144471

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	1.439535
O1	C11	1.312875
O2	C14	1.357984
O2	C22	1.350333
O3	C11	1.208002
O4	C12	1.210955
N5	C10	1.467097
N5	C8	1.465405
N5	C12	1.356098
N6	C12	1.416072
N6	C19	1.378187
N6	C20	1.360320
N7	C23	1.373402
N7	C20	1.299624
C8	C11	1.529475
C8	C9	1.524381
C8	H26	1.092700
C9	C13	1.521014
C9	H27	1.090128
C9	H28	1.090060
C10	C14	1.486459
C10	H30	1.089413
C10	H29	1.087008
C13	H33	1.091240
C13	H31	1.089969
C13	H32	1.089475
C14	C17	1.353803
C15	C16	1.511600
C15	H34	1.092383
C15	H35	1.092235
C16	C18	1.533116
C16	H36	1.093874
C16	H37	1.091668
C17	C21	1.427677
C17	H38	1.077214
C18	C24	1.496267
C18	H40	1.093644
C18	H39	1.092408
C19	C23	1.356671
C19	H41	1.076809
C20	H42	1.078030
C21	C22	1.351646
C21	H43	1.077488
C22	H44	1.077836
C23	H45	1.077787
C24	C25	1.327727
C24	H46	1.087226
C25	H48	1.084223
C25	H47	1.082437

Solvation input


CPCM Dielectric	-0.04343091Eh
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	-1165.01497653	Eh
Nuclear Repulsion	2364.03841303	Eh
Electronic Energy	-3529.05338956	Eh
One Electron Energy	-6285.18229224	Eh
Two Electron Energy	2756.12890268	Eh
Potential Energy	-2325.06183780	Eh
Kinetic Energy	1160.04686127	Eh
Virial Ratio	2.00428268
Dispersion correction	-0.028827721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.85319	3.45928	-1.39392
y	-16.43648	15.36807	-1.06842
z	16.47278	-13.04527	3.42751
μ [Debye]			9.78918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01497653	Eh
Final Single Point Energy	-1165.04380425
CPCM Dielectric	-0.04343091	Eh
Nuclear Repulsion	2364.03841303	Eh
Dispersion correction	-0.028827721	Eh

Report data

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