pefurazoate_CONF191_octanol

Title:	pefurazoate_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435471
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF191_octanol
O	0.454889	-0.933297	0.701791
O	-1.744646	-0.426361	-1.669222
O	-0.484375	-0.597505	2.698553
O	-0.204672	2.839411	-1.876029
N	-0.372949	1.631098	0.039734
N	1.719393	2.313665	-0.804170
N	3.818864	1.651027	-0.783927
C	0.152574	1.308794	1.361688
C	-0.426507	2.195243	2.463745
C	-1.814023	1.459489	-0.145766
C	-0.019091	-0.176847	1.671062
C	0.304689	2.283507	-0.928773
C	-0.265098	3.675788	2.160928
C	-2.187696	0.066235	-0.492678
C	0.379621	-2.359606	0.856831
C	1.020145	-2.989568	-0.359162
C	-2.933655	-0.866188	0.147143
C	0.941243	-4.516934	-0.305094
C	2.483162	3.430198	-1.057966
C	2.585032	1.266421	-0.664029
C	-2.947813	-2.016696	-0.699326
C	-2.205972	-1.690046	-1.781454
C	3.770334	3.000655	-1.019023
C	-0.460815	-5.029422	-0.402474
C	-1.083238	-5.743767	0.527182
H	1.229461	1.484283	1.358520
H	-1.474772	1.961417	2.659161
H	0.108545	1.954195	3.383521
H	-2.156735	2.154471	-0.910730
H	-2.335707	1.736684	0.769730
H	-0.589402	4.271580	3.014200
H	0.776281	3.937426	1.961021
H	-0.860970	3.995758	1.304579
H	-0.666862	-2.655398	0.955044
H	0.904510	-2.657821	1.768304
H	2.069198	-2.689167	-0.418914
H	0.530258	-2.628034	-1.267451
H	-3.414168	-0.751209	1.105717
H	1.416108	-4.885692	0.608552
H	1.525344	-4.913643	-1.140434
H	2.050843	4.403645	-1.215781
H	2.246436	0.255709	-0.502120
H	-3.436719	-2.959662	-0.516843
H	-1.939979	-2.223580	-2.679843
H	4.665340	3.589190	-1.144951
H	-0.995124	-4.774674	-1.314353
H	-2.103356	-6.081110	0.392247
H	-0.600318	-6.020054	1.458070

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	C11	1.317710
O1	C15	1.436684
O2	C14	1.350259
O2	C22	1.349932
O3	C11	1.203819
O4	C12	1.210691
N5	C10	1.463063
N5	C8	1.458635
N5	C12	1.350125
N6	C20	1.365903
N6	C19	1.376373
N6	C12	1.420501
N7	C20	1.297936
N7	C23	1.370810
C8	H26	1.091097
C8	C11	1.527190
C8	C9	1.528285
C9	C13	1.519791
C9	H27	1.091660
C9	H28	1.091042
C10	H30	1.089552
C10	H29	1.088862
C10	C14	1.483623
C13	H31	1.090052
C13	H33	1.091228
C13	H32	1.092194
C14	C17	1.354710
C15	H35	1.093263
C15	C16	1.511874
C15	H34	1.091909
C16	C18	1.530358
C16	H37	1.093474
C16	H36	1.092851
C17	H38	1.078414
C17	C21	1.428418
C18	H39	1.093722
C18	H40	1.093776
C18	C24	1.495959
C19	C23	1.357511
C19	H41	1.076756
C20	H42	1.078147
C21	C22	1.352046
C21	H43	1.077736
C22	H44	1.078199
C23	H45	1.078549
C24	H46	1.087155
C24	C25	1.327388
C25	H48	1.084481
C25	H47	1.082889

Solvation input


CPCM Dielectric	-0.03546888Eh
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	-1165.02539606	Eh
Nuclear Repulsion	2363.64214754	Eh
Electronic Energy	-3528.66754359	Eh
One Electron Energy	-6283.34358095	Eh
Two Electron Energy	2754.67603736	Eh
Potential Energy	-2325.06498966	Eh
Kinetic Energy	1160.03959360	Eh
Virial Ratio	2.00429796
Dispersion correction	-0.029532287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.18368	2.17563	-1.00806
y	-12.51623	11.91253	-0.60370
z	8.91439	-7.98471	0.92969
μ [Debye]			3.80841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02539606	Eh
Final Single Point Energy	-1165.05492834
CPCM Dielectric	-0.03546888	Eh
Nuclear Repulsion	2363.64214754	Eh
Dispersion correction	-0.029532287	Eh

Report data

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