pefurazoate_CONF447_octanol

Title:	pefurazoate_CONF447_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211019
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_CONF447_octanol
O	0.442729	-0.935490	0.898189
O	-1.569025	-0.443905	-1.666922
O	-0.705229	-0.516527	2.766825
O	-0.231299	2.812559	-1.823659
N	-0.403034	1.618268	0.100746
N	1.688198	2.308754	-0.731075
N	3.786487	1.644964	-0.689503
C	0.108391	1.330074	1.437095
C	-0.452459	2.271594	2.499934
C	-1.833448	1.399669	-0.112540
C	-0.118618	-0.138961	1.785964
C	0.275731	2.270150	-0.867551
C	-0.173778	3.731428	2.180958
C	-2.137956	0.007552	-0.529187
C	0.303275	-2.354244	1.072967
C	1.020750	-3.027698	-0.075307
C	-2.916768	-0.959243	0.013263
C	0.896888	-4.553605	-0.026409
C	2.454053	3.423035	-0.987064
C	2.551659	1.261840	-0.576232
C	-2.815029	-2.088510	-0.855565
C	-1.977902	-1.717594	-1.849824
C	3.740694	2.993012	-0.934709
C	-0.514429	-5.037346	-0.159884
C	-1.013651	-5.612359	-1.246957
H	1.190240	1.469459	1.435184
H	-1.522600	2.116045	2.649681
H	0.023902	2.010934	3.446655
H	-2.197296	2.116740	-0.847353
H	-2.377120	1.609827	0.808075
H	0.891593	3.915164	2.025728
H	-0.707014	4.073790	1.292597
H	-0.493973	4.366100	3.007253
H	-0.758687	-2.605745	1.087064
H	0.738066	-2.650601	2.031217
H	2.080323	-2.759727	-0.048658
H	0.617997	-2.666656	-1.024691
H	-3.488643	-0.881482	0.924276
H	1.325098	-4.921078	0.911795
H	1.505640	-4.971777	-0.830830
H	2.022711	4.395119	-1.155863
H	2.211510	0.252557	-0.407319
H	-3.286521	-3.050743	-0.741653
H	-1.601070	-2.228420	-2.721263
H	4.637579	3.579354	-1.057534
H	-1.166882	-4.888006	0.695960
H	-2.047182	-5.931927	-1.295683
H	-0.407923	-5.793859	-2.128265

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	1.436265
O1	C11	1.318224
O2	C22	1.350155
O2	C14	1.349791
O3	C11	1.203643
O4	C12	1.210549
N5	C10	1.462655
N5	C8	1.459603
N5	C12	1.350286
N6	C12	1.419570
N6	C19	1.376113
N6	C20	1.365859
N7	C23	1.370933
N7	C20	1.297850
C8	C11	1.526862
C8	C9	1.526643
C8	H26	1.090793
C9	C13	1.520041
C9	H27	1.091706
C9	H28	1.091395
C10	C14	1.484692
C10	H30	1.089623
C10	H29	1.089278
C13	H31	1.092186
C13	H32	1.091209
C13	H33	1.089999
C14	C17	1.354804
C15	C16	1.512231
C15	H35	1.093213
C15	H34	1.091428
C16	C18	1.531707
C16	H36	1.093258
C16	H37	1.092653
C17	C21	1.428446
C17	H38	1.078440
C18	C24	1.497877
C18	H39	1.094818
C18	H40	1.092035
C19	C23	1.357610
C19	H41	1.076799
C20	H42	1.078372
C21	C22	1.351633
C21	H43	1.077577
C22	H44	1.078124
C23	H45	1.078557
C24	C25	1.327249
C24	H46	1.086493
C25	H48	1.084690
C25	H47	1.082905

Solvation input


CPCM Dielectric	-0.03500128Eh
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	-1165.02387981	Eh
Nuclear Repulsion	2365.99245517	Eh
Electronic Energy	-3531.01633499	Eh
One Electron Energy	-6288.03814208	Eh
Two Electron Energy	2757.02180709	Eh
Potential Energy	-2325.06629404	Eh
Kinetic Energy	1160.04241423	Eh
Virial Ratio	2.00429421
Dispersion correction	-0.029727775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.88628	1.94278	-0.94350
y	-12.41089	11.75253	-0.65836
z	7.44951	-6.32371	1.12579
μ [Debye]			4.09145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02387981	Eh
Final Single Point Energy	-1165.05360759
CPCM Dielectric	-0.03500128	Eh
Nuclear Repulsion	2365.99245517	Eh
Dispersion correction	-0.029727775	Eh

Report data

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