pefurazoate_CONF2304_octanol

Title:	pefurazoate_CONF2304_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211043
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_CONF2304_octanol
O	0.771579	-1.533650	0.547997
O	-2.474443	0.267401	-1.437697
O	0.434908	-0.432631	-1.364487
O	-0.786060	2.821530	-1.910255
N	-0.256776	1.821264	0.068299
N	1.406376	2.678205	-1.344922
N	3.286988	2.797498	-2.478431
C	0.651936	0.840101	0.655342
C	0.477461	0.687876	2.163568
C	-1.677055	1.664326	0.390182
C	0.577697	-0.448094	-0.167489
C	0.028304	2.435762	-1.106202
C	0.643497	2.006848	2.902012
C	-2.256634	0.392239	-0.111727
C	0.752906	-2.802423	-0.126941
C	0.828797	-3.889068	0.919783
C	-2.565167	-0.771866	0.514131
C	-0.361517	-3.900358	1.879913
C	2.329385	3.257702	-0.503357
C	2.040283	2.434162	-2.523695
C	-2.993921	-1.674717	-0.504141
C	-2.908397	-0.986099	-1.665482
C	3.477248	3.323202	-1.227502
C	-0.253624	-4.999656	2.886853
C	-1.119246	-5.996243	3.027663
H	1.677990	1.186384	0.508328
H	-0.478953	0.226785	2.416647
H	1.242474	-0.006627	2.510695
H	-2.216259	2.529402	0.007579
H	-1.791856	1.689931	1.472534
H	-0.100309	2.750444	2.612870
H	0.546496	1.852725	3.976738
H	1.629562	2.439606	2.724244
H	1.602969	-2.862362	-0.810231
H	-0.163625	-2.890634	-0.714976
H	1.766151	-3.803491	1.477034
H	0.875244	-4.840840	0.384339
H	-2.495317	-0.966838	1.572517
H	-1.292488	-3.999337	1.314233
H	-0.410862	-2.942556	2.406399
H	2.082031	3.599553	0.487715
H	1.538711	1.970000	-3.358348
H	-3.319889	-2.695221	-0.385046
H	-3.127131	-1.243937	-2.689574
H	4.428078	3.727223	-0.917213
H	0.615200	-4.962259	3.539808
H	-0.980863	-6.764310	3.778365
H	-2.001968	-6.081272	2.403373

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	1.437246
O1	C11	1.314512
O2	C14	1.349526
O2	C22	1.345907
O3	C11	1.205584
O4	C12	1.207687
N5	C10	1.464729
N5	C8	1.460499
N5	C12	1.355851
N6	C12	1.419454
N6	C19	1.376951
N6	C20	1.360478
N7	C23	1.370178
N7	C20	1.299360
C8	C11	1.530362
C8	C9	1.525896
C8	H26	1.092846
C9	C13	1.520709
C9	H27	1.091504
C9	H28	1.089989
C10	C14	1.485271
C10	H29	1.088799
C10	H30	1.088724
C13	H33	1.091423
C13	H31	1.090773
C13	H32	1.090045
C14	C17	1.357215
C15	C16	1.510691
C15	H35	1.092518
C15	H34	1.092284
C16	C18	1.529322
C16	H36	1.093839
C16	H37	1.093036
C17	C21	1.426831
C17	H38	1.078459
C18	C24	1.494666
C18	H40	1.094078
C18	H39	1.093845
C19	C23	1.358774
C19	H41	1.077158
C20	H42	1.078734
C21	C22	1.352857
C21	H43	1.077899
C22	H44	1.078466
C23	H45	1.078698
C24	C25	1.327522
C24	H46	1.087476
C25	H48	1.084512
C25	H47	1.082881

Solvation input


CPCM Dielectric	-0.04014669Eh
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	-1165.02478478	Eh
Nuclear Repulsion	2350.13342739	Eh
Electronic Energy	-3515.15821216	Eh
One Electron Energy	-6256.83655275	Eh
Two Electron Energy	2741.67834058	Eh
Potential Energy	-2325.07419288	Eh
Kinetic Energy	1160.04940811	Eh
Virial Ratio	2.00428894
Dispersion correction	-0.028526264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41641	-0.05205	-0.46846
y	-20.45825	18.65866	-1.79959
z	23.44563	-19.98784	3.45779
μ [Debye]			9.97936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02478478	Eh
Final Single Point Energy	-1165.05331104
CPCM Dielectric	-0.04014669	Eh
Nuclear Repulsion	2350.13342739	Eh
Dispersion correction	-0.028526264	Eh

Report data

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