pefurazoate_CONF63_octanol

Title:	pefurazoate_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210996
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_CONF63_octanol
O	0.626161	-0.572930	0.647821
O	-3.271512	0.044173	0.270973
O	-0.922091	-0.423310	2.252793
O	0.433313	1.001823	-2.371688
N	-0.408435	1.744928	-0.387470
N	1.884245	1.871837	-0.865749
N	4.074051	1.755136	-0.683267
C	-0.207696	1.573249	1.056228
C	-1.168377	2.409675	1.892976
C	-1.773598	1.566793	-0.883691
C	-0.239412	0.081938	1.401223
C	0.586485	1.485600	-1.273545
C	-0.677322	2.606341	3.320155
C	-2.323971	0.196423	-0.684031
C	0.663794	-2.005013	0.718735
C	1.513857	-2.494233	-0.432959
C	-2.054335	-1.006948	-1.250443
C	1.509912	-4.021558	-0.527503
C	2.278316	3.004529	-0.185959
C	3.015337	1.167125	-1.149339
C	-2.885692	-1.959333	-0.590241
C	-3.598658	-1.260267	0.323001
C	3.628933	2.908502	-0.088749
C	0.171664	-4.568470	-0.912147
C	-0.577656	-5.363007	-0.157597
H	0.803033	1.904740	1.302215
H	-1.258050	3.388703	1.416159
H	-2.167269	1.972395	1.905923
H	-1.784969	1.828625	-1.939653
H	-2.413960	2.295365	-0.386380
H	0.296558	3.098998	3.342186
H	-1.374001	3.236945	3.872848
H	-0.589263	1.666207	3.863180
H	-0.352313	-2.399240	0.655441
H	1.089117	-2.313143	1.677359
H	2.541561	-2.144619	-0.307818
H	1.143846	-2.068847	-1.370892
H	-1.344845	-1.192854	-2.040268
H	1.840397	-4.458464	0.419217
H	2.247087	-4.315188	-1.280177
H	1.589153	3.773952	0.118872
H	2.988303	0.226922	-1.677108
H	-2.937281	-3.021155	-0.769346
H	-4.348805	-1.543297	1.043993
H	4.306497	3.612971	0.367298
H	-0.201773	-4.265343	-1.887768
H	-1.541202	-5.722887	-0.495825
H	-0.255248	-5.689677	0.824997

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	1.434331
O1	C11	1.321243
O2	C14	1.353901
O2	C22	1.345844
O3	C11	1.202704
O4	C12	1.209719
N5	C8	1.467663
N5	C10	1.463433
N5	C12	1.357294
N6	C12	1.414093
N6	C19	1.378549
N6	C20	1.362502
N7	C23	1.371800
N7	C20	1.297635
C8	C11	1.531024
C8	C9	1.524029
C8	H26	1.091773
C9	C13	1.522055
C9	H27	1.092653
C9	H28	1.090489
C10	C14	1.490197
C10	H30	1.090045
C10	H29	1.087999
C13	H31	1.091622
C13	H32	1.090180
C13	H33	1.089258
C14	C17	1.357066
C15	C16	1.512727
C15	H35	1.093071
C15	H34	1.091739
C16	C18	1.530254
C16	H37	1.094340
C16	H36	1.092733
C17	C21	1.426204
C17	H38	1.077850
C18	C24	1.495985
C18	H39	1.093794
C18	H40	1.093693
C19	C23	1.357511
C19	H41	1.076977
C20	H42	1.078542
C21	C22	1.353154
C21	H43	1.078057
C22	H44	1.078265
C23	H45	1.078586
C24	C25	1.327447
C24	H46	1.087740
C25	H48	1.084505
C25	H47	1.082743

Solvation input


CPCM Dielectric	-0.03272209Eh
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	-1165.02242930	Eh
Nuclear Repulsion	2398.05584722	Eh
Electronic Energy	-3563.07827653	Eh
One Electron Energy	-6352.66984754	Eh
Two Electron Energy	2789.59157102	Eh
Potential Energy	-2325.06156727	Eh
Kinetic Energy	1160.03913797	Eh
Virial Ratio	2.00429580
Dispersion correction	-0.030441202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.64346	0.54430	-1.09916
y	-11.07338	11.39576	0.32238
z	8.03803	-7.37553	0.66250
μ [Debye]			3.36344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0224293	Eh
Final Single Point Energy	-1165.0528705
CPCM Dielectric	-0.03272209	Eh
Nuclear Repulsion	2398.05584722	Eh
Dispersion correction	-0.030441202	Eh

Report data

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