pefurazoate_CONF1529_octanol

Title:	pefurazoate_CONF1529_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211061
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_CONF1529_octanol
O	1.233775	-2.236938	-0.005845
O	-2.826723	2.195728	-0.766696
O	1.561639	-0.485573	1.341927
O	1.687140	0.537532	-1.524983
N	-0.142668	0.973674	-0.285821
N	1.046497	2.706375	-1.358000
N	2.153615	4.555106	-1.810366
C	-0.344921	-0.460671	-0.105737
C	-0.934524	-1.141856	-1.343006
C	-0.867140	1.847370	0.631557
C	0.935445	-1.051274	0.481440
C	0.891032	1.331264	-1.066993
C	-1.716126	-2.405863	-1.015860
C	-2.335097	1.779846	0.421827
C	2.420686	-2.897112	0.465439
C	2.229827	-3.597124	1.794986
C	-3.347662	1.344053	1.208849
C	1.121831	-4.650713	1.788321
C	0.106874	3.638595	-1.745483
C	2.263563	3.318216	-1.435165
C	-4.546852	1.509764	0.450542
C	-4.165645	2.026892	-0.738449
C	0.814688	4.763802	-2.019291
C	1.036644	-5.365593	3.098843
C	1.268680	-6.660282	3.277243
H	-1.086281	-0.555463	0.695329
H	-1.618895	-0.425457	-1.802812
H	-0.162781	-1.348968	-2.084352
H	-0.498263	2.868437	0.546321
H	-0.654022	1.534690	1.656020
H	-2.528520	-2.197331	-0.316479
H	-2.165084	-2.816552	-1.920609
H	-1.093902	-3.186109	-0.579780
H	3.246035	-2.184837	0.516420
H	2.652589	-3.620523	-0.316165
H	2.056626	-2.868144	2.589893
H	3.184306	-4.079069	2.025279
H	-3.252317	0.949958	2.208117
H	1.296096	-5.368636	0.981970
H	0.160073	-4.169914	1.583104
H	-0.942795	3.419024	-1.829350
H	3.178139	2.805857	-1.181929
H	-5.553491	1.271613	0.753121
H	-4.707932	2.317474	-1.623763
H	0.432313	5.711975	-2.362856
H	0.776720	-4.754392	3.959680
H	1.201078	-7.119037	4.255459
H	1.534408	-7.313173	2.453502

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	1.437601
O1	C11	1.316148
O2	C14	1.351755
O2	C22	1.349821
O3	C11	1.205228
O4	C12	1.213900
N5	C8	1.459686
N5	C10	1.459379
N5	C12	1.344112
N6	C12	1.414137
N6	C19	1.379155
N6	C20	1.364388
N7	C23	1.371105
N7	C20	1.297213
C8	C9	1.530516
C8	C11	1.527392
C8	H26	1.095585
C9	C13	1.521723
C9	H27	1.092251
C9	H28	1.089989
C10	C14	1.484400
C10	H30	1.092114
C10	H29	1.088996
C13	H31	1.092064
C13	H32	1.090321
C13	H33	1.089088
C14	C17	1.354477
C15	C16	1.514642
C15	H34	1.091392
C15	H35	1.089957
C16	C18	1.528970
C16	H37	1.093771
C16	H36	1.092377
C17	C21	1.428477
C17	H38	1.078396
C18	C24	1.495252
C18	H40	1.094651
C18	H39	1.093610
C19	C23	1.357226
C19	H41	1.075663
C20	H42	1.078466
C21	C22	1.351458
C21	H43	1.077772
C22	H44	1.078097
C23	H45	1.078554
C24	C25	1.327361
C24	H46	1.087275
C25	H48	1.084171
C25	H47	1.082558

Solvation input


CPCM Dielectric	-0.03540025Eh
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	-1165.02591041	Eh
Nuclear Repulsion	2257.84272793	Eh
Electronic Energy	-3422.86863834	Eh
One Electron Energy	-6072.22591398	Eh
Two Electron Energy	2649.35727563	Eh
Potential Energy	-2325.07100662	Eh
Kinetic Energy	1160.04509621	Eh
Virial Ratio	2.00429364
Dispersion correction	-0.025176022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.38990	1.66205	-2.72785
y	-29.41077	27.94067	-1.47010
z	9.76450	-8.85058	0.91391
μ [Debye]			8.21186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02591041	Eh
Final Single Point Energy	-1165.05108643
CPCM Dielectric	-0.03540025	Eh
Nuclear Repulsion	2257.84272793	Eh
Dispersion correction	-0.025176022	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License