pefurazoate_CONF1037_octanol

Title:	pefurazoate_CONF1037_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211076
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_CONF1037_octanol
O	-0.098653	-1.106334	1.147097
O	-1.731330	-0.356919	-1.901173
O	-1.570457	-0.453421	2.695124
O	0.028586	2.539049	-1.813146
N	-0.548051	1.494652	0.116862
N	1.706756	1.908319	-0.426415
N	3.694010	1.038788	-0.048662
C	-0.267842	1.209200	1.520338
C	-0.846376	2.258426	2.465548
C	-1.952720	1.442380	-0.287214
C	-0.740726	-0.202324	1.860442
C	0.331861	2.007585	-0.768876
C	-0.340700	3.657067	2.151118
C	-2.355383	0.108025	-0.798058
C	-0.393813	-2.494724	1.375751
C	0.659846	-3.324505	0.679609
C	-3.296175	-0.778057	-0.391708
C	0.650601	-3.198750	-0.835870
C	2.619250	2.918926	-0.626594
C	2.420960	0.792143	-0.094102
C	-3.247535	-1.865327	-1.316831
C	-2.275672	-1.553938	-2.203651
C	3.831233	2.365021	-0.366905
C	1.684173	-4.012423	-1.548807
C	2.587713	-4.814371	-0.996503
H	0.811884	1.212591	1.670378
H	-1.937908	2.243954	2.464416
H	-0.544263	1.981755	3.477404
H	-2.143115	2.217958	-1.028601
H	-2.582350	1.683828	0.568096
H	-0.710090	4.028254	1.193843
H	-0.675009	4.359999	2.914022
H	0.750520	3.697828	2.129031
H	-1.394524	-2.713838	0.994983
H	-0.384254	-2.698914	2.447905
H	0.473247	-4.363970	0.962975
H	1.643790	-3.070164	1.084430
H	-3.945759	-0.671243	0.462348
H	0.774007	-2.153419	-1.138487
H	-0.336253	-3.482549	-1.218359
H	2.325666	3.916551	-0.905877
H	1.953171	-0.163365	0.082048
H	-3.852802	-2.757290	-1.314239
H	-1.881441	-2.060273	-3.070116
H	4.795384	2.847760	-0.389670
H	1.671168	-3.917522	-2.630989
H	3.293192	-5.361958	-1.608839
H	2.667786	-4.966101	0.073160

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	1.437717
O1	C11	1.318466
O2	C14	1.349992
O2	C22	1.349317
O3	C11	1.203411
O4	C12	1.210343
N5	C10	1.462568
N5	C8	1.459365
N5	C12	1.349769
N6	C12	1.420377
N6	C19	1.376243
N6	C20	1.366151
N7	C23	1.370767
N7	C20	1.297519
C8	C11	1.526987
C8	C9	1.526106
C8	H26	1.090106
C9	C13	1.520122
C9	H28	1.091637
C9	H27	1.091629
C10	C14	1.484454
C10	H29	1.089691
C10	H30	1.089168
C13	H33	1.092204
C13	H31	1.091148
C13	H32	1.089908
C14	C17	1.354751
C15	C16	1.511075
C15	H34	1.092894
C15	H35	1.091467
C16	C18	1.520716
C16	H37	1.093945
C16	H36	1.093436
C17	C21	1.428417
C17	H38	1.078323
C18	C24	1.496200
C18	H40	1.095774
C18	H39	1.095227
C19	C23	1.357627
C19	H41	1.076776
C20	H42	1.078356
C21	C22	1.352010
C21	H43	1.077939
C22	H44	1.078218
C23	H45	1.078491
C24	C25	1.328362
C24	H46	1.086413
C25	H48	1.083334
C25	H47	1.082824

Solvation input


CPCM Dielectric	-0.03557983Eh
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	-1165.02467690	Eh
Nuclear Repulsion	2375.84774493	Eh
Electronic Energy	-3540.87242183	Eh
One Electron Energy	-6307.79854056	Eh
Two Electron Energy	2766.92611873	Eh
Potential Energy	-2325.06402887	Eh
Kinetic Energy	1160.03935198	Eh
Virial Ratio	2.00429755
Dispersion correction	-0.029378214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.47435	-1.85932	-1.38497
y	-9.27654	8.85651	-0.42003
z	6.64073	-5.64845	0.99228
μ [Debye]			4.46026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0246769	Eh
Final Single Point Energy	-1165.05405511
CPCM Dielectric	-0.03557983	Eh
Nuclear Repulsion	2375.84774493	Eh
Dispersion correction	-0.029378214	Eh

Report data

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