pefurazoate_CONF58_octanol

Title:	pefurazoate_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211006
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_CONF58_octanol
O	0.485094	-0.880870	0.787940
O	-3.305265	0.036775	0.283512
O	-1.096169	-0.694270	2.355294
O	0.586573	0.994275	-2.139429
N	-0.332658	1.593095	-0.142301
N	1.988322	1.645330	-0.484818
N	4.163128	1.424161	-0.233356
C	-0.225354	1.304282	1.289615
C	-1.181556	2.125824	2.143580
C	-1.676140	1.533979	-0.721963
C	-0.364387	-0.200685	1.537844
C	0.697962	1.366838	-0.993424
C	-0.986396	3.623590	1.974010
C	-2.318774	0.193421	-0.631032
C	0.501087	-2.313115	0.918357
C	1.590825	-2.860536	0.022600
C	-2.096065	-0.985217	-1.263392
C	1.344532	-2.712344	-1.473339
C	2.403536	2.719956	0.271897
C	3.099616	0.909610	-0.769400
C	-2.997118	-1.928596	-0.689627
C	-3.702933	-1.248384	0.243107
C	3.744944	2.562140	0.407887
C	0.277202	-3.578385	-2.068821
C	-0.391009	-4.562876	-1.478907
H	0.785992	1.552774	1.618811
H	-2.220569	1.853008	1.955797
H	-0.989830	1.858980	3.183837
H	-1.609434	1.850516	-1.760124
H	-2.298245	2.275459	-0.220484
H	-1.673007	4.167286	2.623312
H	0.025479	3.929166	2.245717
H	-1.172818	3.961260	0.953794
H	-0.482499	-2.705156	0.652347
H	0.703057	-2.578202	1.958560
H	1.722070	-3.915452	0.277771
H	2.537130	-2.380194	0.284684
H	-1.371750	-1.162970	-2.040601
H	2.278479	-2.922102	-2.006287
H	1.118043	-1.671128	-1.721416
H	1.735227	3.499219	0.597179
H	3.055263	0.003486	-1.353045
H	-3.097805	-2.971883	-0.940405
H	-4.490906	-1.533773	0.921283
H	4.433589	3.208693	0.928160
H	0.056159	-3.364918	-3.111285
H	-1.133945	-5.132144	-2.023237
H	-0.234450	-4.853505	-0.447073

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	1.438259
O1	C11	1.321600
O2	C14	1.354287
O2	C22	1.345885
O3	C11	1.203061
O4	C12	1.210181
N5	C8	1.464688
N5	C10	1.464393
N5	C12	1.355648
N6	C12	1.414661
N6	C19	1.378347
N6	C20	1.362808
N7	C23	1.371520
N7	C20	1.297368
C8	C11	1.531624
C8	C9	1.522665
C8	H26	1.092217
C9	C13	1.519916
C9	H28	1.090917
C9	H27	1.090522
C10	C14	1.489410
C10	H30	1.090086
C10	H29	1.087393
C13	H32	1.091372
C13	H33	1.090695
C13	H31	1.090245
C14	C17	1.355974
C15	C16	1.513136
C15	H35	1.092284
C15	H34	1.091741
C16	C18	1.523304
C16	H36	1.093245
C16	H37	1.093119
C17	C21	1.425155
C17	H38	1.077164
C18	C24	1.497938
C18	H39	1.095577
C18	H40	1.094061
C19	C23	1.357488
C19	H41	1.076892
C20	H42	1.078735
C21	C22	1.353091
C21	H43	1.077718
C22	H44	1.078087
C23	H45	1.078400
C24	C25	1.328054
C24	H46	1.086812
C25	H48	1.083355
C25	H47	1.082735

Solvation input


CPCM Dielectric	-0.03269028Eh
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	-1165.02228412	Eh
Nuclear Repulsion	2433.68113997	Eh
Electronic Energy	-3598.70342409	Eh
One Electron Energy	-6423.83048394	Eh
Two Electron Energy	2825.12705984	Eh
Potential Energy	-2325.06132485	Eh
Kinetic Energy	1160.03904073	Eh
Virial Ratio	2.00429575
Dispersion correction	-0.032299114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.10434	1.01746	-1.08688
y	-6.63350	6.98932	0.35582
z	2.69839	-1.96133	0.73707
μ [Debye]			3.45832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02228412	Eh
Final Single Point Energy	-1165.05458323
CPCM Dielectric	-0.03269028	Eh
Nuclear Repulsion	2433.68113997	Eh
Dispersion correction	-0.032299114	Eh

Report data

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