pefurazoate_CONF401_octanol

Title:	pefurazoate_CONF401_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211027
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_CONF401_octanol
O	-0.194451	-1.175566	1.163629
O	-1.682232	-0.343874	-1.903861
O	-1.702085	-0.528314	2.679641
O	0.113774	2.517188	-1.710398
N	-0.549978	1.449168	0.177619
N	1.732881	1.797018	-0.299465
N	3.679986	0.848471	0.100480
C	-0.324799	1.130999	1.584147
C	-0.914104	2.173691	2.530114
C	-1.940591	1.435400	-0.274724
C	-0.840220	-0.276709	1.878405
C	0.370925	1.951521	-0.671509
C	-0.378961	3.569616	2.255676
C	-2.348698	0.117974	-0.824028
C	-0.515265	-2.565947	1.336657
C	0.575294	-3.376078	0.675534
C	-3.322232	-0.756258	-0.473667
C	0.672841	-3.186540	-0.838943
C	2.687576	2.771108	-0.485324
C	2.398983	0.652872	0.038655
C	-3.249427	-1.832498	-1.410446
C	-2.232160	-1.527516	-2.246934
C	3.873122	2.169432	-0.211676
C	1.807568	-3.970210	-1.416021
C	2.875368	-3.439767	-1.999869
H	0.749157	1.108535	1.771008
H	-2.005194	2.176281	2.499359
H	-0.644156	1.874265	3.544665
H	-2.089480	2.227962	-1.007563
H	-2.594766	1.674099	0.562816
H	-0.717278	3.964271	1.296297
H	-0.722718	4.263151	3.023079
H	0.712892	3.593994	2.262665
H	-1.493297	-2.764904	0.891340
H	-0.569278	-2.802482	2.400793
H	0.372173	-4.426707	0.899819
H	1.533976	-3.143109	1.147866
H	-4.008842	-0.649282	0.350884
H	0.790032	-2.129878	-1.090804
H	-0.268462	-3.512380	-1.293501
H	2.438273	3.779766	-0.767767
H	1.891066	-0.282764	0.208052
H	-3.868867	-2.713882	-1.447790
H	-1.806422	-2.029312	-3.101018
H	4.855487	2.614432	-0.221484
H	1.743263	-5.051209	-1.318144
H	3.677938	-4.056911	-2.383983
H	2.991406	-2.367453	-2.116228

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	1.437366
O1	C11	1.317523
O2	C14	1.350378
O2	C22	1.349492
O3	C11	1.203368
O4	C12	1.210535
N5	C10	1.462398
N5	C8	1.459540
N5	C12	1.349607
N6	C12	1.420286
N6	C19	1.376531
N6	C20	1.366414
N7	C23	1.371015
N7	C20	1.297324
C8	C11	1.527707
C8	C9	1.526218
C8	H26	1.090323
C9	C13	1.519967
C9	H28	1.091715
C9	H27	1.091526
C10	C14	1.484553
C10	H29	1.089668
C10	H30	1.089218
C13	H33	1.092147
C13	H31	1.091155
C13	H32	1.089985
C14	C17	1.354549
C15	C16	1.510866
C15	H34	1.092903
C15	H35	1.091445
C16	C18	1.529405
C16	H37	1.093820
C16	H36	1.093336
C17	C21	1.428688
C17	H38	1.078314
C18	C24	1.494912
C18	H40	1.094918
C18	H39	1.092567
C19	C23	1.357356
C19	H41	1.076716
C20	H42	1.078003
C21	C22	1.351872
C21	H43	1.077932
C22	H44	1.078198
C23	H45	1.078500
C24	C25	1.327571
C24	H46	1.087324
C25	H48	1.084832
C25	H47	1.082834

Solvation input


CPCM Dielectric	-0.03521338Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.02475853	Eh
Nuclear Repulsion	2387.49669890	Eh
Electronic Energy	-3552.52145743	Eh
One Electron Energy	-6331.23373371	Eh
Two Electron Energy	2778.71227629	Eh
Potential Energy	-2325.06708605	Eh
Kinetic Energy	1160.04232752	Eh
Virial Ratio	2.00429504
Dispersion correction	-0.029818890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63274	-2.02387	-1.39113
y	-7.87464	7.31113	-0.56350
z	5.55592	-4.49208	1.06384
μ [Debye]			4.67616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02475853	Eh
Final Single Point Energy	-1165.05457742
CPCM Dielectric	-0.03521338	Eh
Nuclear Repulsion	2387.4966989	Eh
Dispersion correction	-0.029818890	Eh

Report data

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