pefurazoate_CONF51_water

Title:	pefurazoate_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210895
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_CONF51_water
O	0.661792	-0.648242	0.650161
O	-3.221489	-0.039540	0.426335
O	-0.771032	-0.601859	2.365342
O	0.416979	1.070074	-2.228833
N	-0.383380	1.721543	-0.194824
N	1.906531	1.828484	-0.705430
N	4.091240	1.611945	-0.527549
C	-0.161835	1.462384	1.232871
C	-1.122431	2.213942	2.142482
C	-1.756228	1.555235	-0.677811
C	-0.156667	-0.045242	1.490823
C	0.595221	1.490021	-1.106548
C	-1.051935	3.720766	1.955295
C	-2.293240	0.171385	-0.541623
C	0.710794	-2.082402	0.628436
C	1.476298	-2.489053	-0.611329
C	-2.033255	-0.997703	-1.179134
C	1.445483	-4.004747	-0.815904
C	2.342899	2.900254	0.044211
C	3.008804	1.093418	-1.023288
C	-2.845898	-1.990185	-0.555947
C	-3.542390	-1.349623	0.410736
C	3.687534	2.747011	0.132993
C	0.075234	-4.504545	-1.148805
C	-0.632430	-5.348396	-0.407429
H	0.842477	1.800050	1.497302
H	-2.147970	1.861967	2.025473
H	-0.840403	1.971139	3.167649
H	-1.788824	1.872847	-1.717068
H	-2.395608	2.250970	-0.135526
H	-0.043864	4.097914	2.135673
H	-1.350994	4.035971	0.955066
H	-1.715230	4.218626	2.661809
H	-0.305784	-2.479937	0.612157
H	1.205718	-2.444827	1.532611
H	2.513322	-2.154737	-0.532017
H	1.046920	-1.994083	-1.487634
H	-1.339713	-1.138833	-1.991858
H	1.828782	-4.513237	0.072880
H	2.126440	-4.248682	-1.635530
H	1.686863	3.679580	0.392608
H	2.950330	0.189059	-1.607357
H	-2.896889	-3.039689	-0.795553
H	-4.277193	-1.676932	1.128292
H	4.389532	3.396641	0.629915
H	-0.359376	-4.117478	-2.067463
H	-1.624288	-5.667257	-0.701409
H	-0.245685	-5.756050	0.519865

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	1.435161
O1	C11	1.319165
O2	C14	1.357600
O2	C22	1.348903
O3	C11	1.205011
O4	C12	1.211466
N5	C8	1.467841
N5	C10	1.464803
N5	C12	1.357388
N6	C12	1.412440
N6	C19	1.378793
N6	C20	1.362484
N7	C23	1.373925
N7	C20	1.298574
C8	C11	1.529543
C8	C9	1.521505
C8	H26	1.092055
C9	C13	1.520042
C9	H28	1.090624
C9	H27	1.090554
C10	C14	1.490627
C10	H30	1.089462
C10	H29	1.087196
C13	H31	1.091322
C13	H32	1.090527
C13	H33	1.089489
C14	C17	1.356753
C15	C16	1.512739
C15	H35	1.092627
C15	H34	1.091664
C16	C18	1.529748
C16	H37	1.094199
C16	H36	1.092463
C17	C21	1.426104
C17	H38	1.077701
C18	C24	1.496063
C18	H39	1.093351
C18	H40	1.093158
C19	C23	1.356248
C19	H41	1.076621
C20	H42	1.078156
C21	C22	1.352737
C21	H43	1.077715
C22	H44	1.077939
C23	H45	1.077846
C24	C25	1.327596
C24	H46	1.087492
C25	H48	1.084264
C25	H47	1.082534

Solvation input


CPCM Dielectric	-0.04016358Eh
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	-1165.01515921	Eh
Nuclear Repulsion	2408.85993934	Eh
Electronic Energy	-3573.87509855	Eh
One Electron Energy	-6374.21634434	Eh
Two Electron Energy	2800.34124579	Eh
Potential Energy	-2325.05329872	Eh
Kinetic Energy	1160.03813951	Eh
Virial Ratio	2.00429039
Dispersion correction	-0.031273284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.72124	1.62054	-1.10070
y	-8.80270	9.20018	0.39748
z	4.14710	-3.48883	0.65827
μ [Debye]			3.41288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01515921	Eh
Final Single Point Energy	-1165.04643249
CPCM Dielectric	-0.04016358	Eh
Nuclear Repulsion	2408.85993934	Eh
Dispersion correction	-0.031273284	Eh

Report data

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