pefurazoate_CONF342_octanol

Title:	pefurazoate_CONF342_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211033
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_CONF342_octanol
O	-0.397838	-1.046012	-0.957396
O	1.508831	-0.472141	1.453001
O	-2.269517	-0.648079	-2.123056
O	0.339140	1.448059	-2.189201
N	-0.320635	1.476277	-0.030449
N	1.765061	2.356685	-0.673395
N	3.929232	2.748165	-0.733972
C	-1.605200	0.902466	-0.412695
C	-2.562848	1.932454	-1.006019
C	0.019717	1.433509	1.392711
C	-1.456272	-0.335478	-1.290613
C	0.544666	1.726901	-1.026939
C	-2.808991	3.103838	-0.068460
C	0.337101	0.062280	1.858058
C	-0.107929	-2.273031	-1.643009
C	-0.294878	-3.457498	-0.719831
C	-0.333909	-0.825253	2.630764
C	-1.712994	-3.607731	-0.171774
C	1.969385	3.518469	0.038013
C	2.983177	1.950088	-1.126697
C	0.485693	-1.991866	2.702755
C	1.585678	-1.716931	1.965737
C	3.309336	3.736663	-0.016339
C	-1.846420	-4.840989	0.662626
C	-2.157722	-4.858336	1.953148
H	-2.058265	0.531249	0.513730
H	-2.191136	2.290756	-1.967162
H	-3.510427	1.431418	-1.206695
H	-0.830810	1.813164	1.958227
H	0.846536	2.106821	1.606106
H	-3.535169	3.790256	-0.504598
H	-3.210692	2.774881	0.892195
H	-1.902714	3.679155	0.125010
H	0.933277	-2.200235	-1.958971
H	-0.725421	-2.368637	-2.536375
H	0.410758	-3.393175	0.110971
H	-0.020908	-4.347483	-1.294380
H	-1.295411	-0.668841	3.093787
H	-2.419597	-3.654194	-1.007554
H	-1.980024	-2.734468	0.428598
H	1.166435	4.090308	0.471880
H	3.104742	1.056398	-1.718782
H	0.276998	-2.911831	3.224071
H	2.472842	-2.283257	1.730925
H	3.858714	4.557604	0.416887
H	-1.654723	-5.784190	0.156564
H	-2.226793	-5.786162	2.507278
H	-2.359561	-3.947283	2.505457

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	1.435161
O1	C11	1.317640
O2	C14	1.350047
O2	C22	1.348446
O3	C11	1.205010
O4	C12	1.212785
N5	C10	1.463917
N5	C8	1.457902
N5	C12	1.343336
N6	C12	1.418092
N6	C19	1.377531
N6	C20	1.361841
N7	C23	1.369816
N7	C20	1.298530
C8	C9	1.526433
C8	C11	1.524934
C8	H26	1.096053
C9	C13	1.520442
C9	H27	1.091030
C9	H28	1.090511
C10	C14	1.482413
C10	H29	1.089652
C10	H30	1.087436
C13	H32	1.091986
C13	H33	1.090760
C13	H31	1.090285
C14	C17	1.354638
C15	C16	1.513331
C15	H34	1.090523
C15	H35	1.090202
C16	C18	1.527740
C16	H37	1.094184
C16	H36	1.091921
C17	C21	1.427556
C17	H38	1.078583
C18	C24	1.494975
C18	H39	1.095434
C18	H40	1.092859
C19	C23	1.358687
C19	H41	1.077019
C20	H42	1.078900
C21	C22	1.352313
C21	H43	1.077803
C22	H44	1.078389
C23	H45	1.078631
C24	C25	1.327651
C24	H46	1.087416
C25	H48	1.084344
C25	H47	1.082909

Solvation input


CPCM Dielectric	-0.03910805Eh
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	-1165.02529673	Eh
Nuclear Repulsion	2377.71380575	Eh
Electronic Energy	-3542.73910248	Eh
One Electron Energy	-6311.84762454	Eh
Two Electron Energy	2769.10852206	Eh
Potential Energy	-2325.08963763	Eh
Kinetic Energy	1160.06434091	Eh
Virial Ratio	2.00427645
Dispersion correction	-0.029255725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.87383	14.69883	-1.17500
y	-11.32402	10.83028	-0.49373
z	7.32180	-4.71843	2.60337
μ [Debye]			7.36768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02529673	Eh
Final Single Point Energy	-1165.05455245
CPCM Dielectric	-0.03910805	Eh
Nuclear Repulsion	2377.71380575	Eh
Dispersion correction	-0.029255725	Eh

Report data

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