pefurazoate_CONF596_octanol

Title:	pefurazoate_CONF596_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211002
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_CONF596_octanol
O	-1.155559	-0.928752	-0.536781
O	1.894145	-0.922953	-0.426353
O	-3.117069	0.085304	-0.176079
O	-0.795982	1.864093	-1.376625
N	0.139778	1.204035	0.570749
N	1.427465	2.242062	-1.101259
N	3.081484	2.579920	-2.511104
C	-1.170203	0.787135	1.066076
C	-1.983876	1.957556	1.607304
C	1.319359	0.698403	1.269599
C	-1.937711	-0.033315	0.032432
C	0.171296	1.759266	-0.653123
C	-1.266159	2.694549	2.726707
C	1.648169	-0.695061	0.879847
C	-1.693517	-1.779362	-1.556461
C	-2.600679	-2.879578	-1.044753
C	1.761411	-1.847638	1.581126
C	-1.994977	-3.797478	0.021278
C	2.278381	3.137001	-0.492318
C	1.958795	1.955063	-2.321466
C	2.093140	-2.861185	0.629747
C	2.150511	-2.239193	-0.569402
C	3.286808	3.329060	-1.382519
C	-1.723419	-3.115400	1.331436
C	-2.625990	-2.944174	2.290366
H	-0.976324	0.098620	1.896524
H	-2.234489	2.649286	0.800806
H	-2.929881	1.566089	1.984462
H	1.128118	0.732854	2.341148
H	2.170283	1.356234	1.102329
H	-1.037211	2.032575	3.564638
H	-0.331857	3.147616	2.391701
H	-1.890807	3.500673	3.112050
H	-0.812384	-2.207693	-2.034697
H	-2.213838	-1.174975	-2.303334
H	-2.854094	-3.483698	-1.920865
H	-3.540328	-2.465211	-0.676731
H	1.619925	-1.964303	2.644088
H	-1.072795	-4.242854	-0.362028
H	-2.694868	-4.621544	0.180280
H	2.078039	3.575526	0.470787
H	1.483995	1.270387	-3.006874
H	2.258208	-3.909568	0.818334
H	2.361494	-2.586044	-1.568435
H	4.145830	3.972313	-1.273861
H	-0.721524	-2.726991	1.479348
H	-2.382800	-2.426521	3.210267
H	-3.642894	-3.311239	2.198181

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	1.432719
O1	C11	1.318170
O2	C22	1.348582
O2	C14	1.348554
O3	C11	1.203508
O4	C12	1.212465
N5	C10	1.461324
N5	C8	1.461234
N5	C12	1.344298
N6	C12	1.418407
N6	C19	1.376874
N6	C20	1.361464
N7	C23	1.370063
N7	C20	1.298784
C8	C11	1.526639
C8	C9	1.524755
C8	H26	1.096032
C9	C13	1.520309
C9	H27	1.091667
C9	H28	1.091064
C10	C14	1.483834
C10	H29	1.089026
C10	H30	1.088482
C13	H31	1.092133
C13	H32	1.091063
C13	H33	1.090188
C14	C17	1.353902
C15	C16	1.515013
C15	H35	1.092628
C15	H34	1.090217
C16	C18	1.531613
C16	H36	1.093962
C16	H37	1.090908
C17	C21	1.429141
C17	H38	1.078665
C18	C24	1.501828
C18	H39	1.093482
C18	H40	1.092801
C19	C23	1.358775
C19	H41	1.077039
C20	H42	1.078888
C21	C22	1.352081
C21	H43	1.077924
C22	H44	1.078372
C23	H45	1.078656
C24	C25	1.327968
C24	H46	1.084681
C25	H48	1.085048
C25	H47	1.083201

Solvation input


CPCM Dielectric	-0.03916100Eh
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	-1165.02123100	Eh
Nuclear Repulsion	2417.06589228	Eh
Electronic Energy	-3582.08712328	Eh
One Electron Energy	-6390.88698993	Eh
Two Electron Energy	2808.79986666	Eh
Potential Energy	-2325.08820638	Eh
Kinetic Energy	1160.06697538	Eh
Virial Ratio	2.00427066
Dispersion correction	-0.030666244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.25074	12.04055	0.78981
y	-10.74758	9.25295	-1.49463
z	14.22910	-11.79767	2.43143
μ [Debye]			7.52715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.021231	Eh
Final Single Point Energy	-1165.05189725
CPCM Dielectric	-0.039161	Eh
Nuclear Repulsion	2417.06589228	Eh
Dispersion correction	-0.030666244	Eh

Report data

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