pefurazoate_CONF595_gas

Title:	pefurazoate_CONF595_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435533
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_CONF595_gas
O	1.372449	-2.309152	-0.093281
O	-2.879339	2.137723	-0.477414
O	1.403031	-0.646281	1.403192
O	1.915063	0.750418	-1.273795
N	-0.126866	0.890695	-0.305369
N	1.054327	2.824273	-0.956435
N	0.513955	4.907885	-1.443035
C	-0.218397	-0.562923	-0.363412
C	-0.448631	-1.108069	-1.772698
C	-0.878760	1.534905	0.770165
C	0.958313	-1.158996	0.412249
C	1.001506	1.417514	-0.855640
C	-1.669618	-0.490032	-2.439079
C	-2.346578	1.464016	0.562678
C	2.495881	-2.948167	0.521459
C	2.118188	-3.776491	1.734179
C	-3.326351	0.809096	1.231835
C	1.093665	-4.872889	1.441205
C	2.226244	3.548000	-0.942145
C	0.056609	3.708368	-1.283133
C	-4.545849	1.103769	0.551991
C	-4.206652	1.911479	-0.476891
C	1.863764	4.824714	-1.223484
C	0.792235	-5.685997	2.659052
C	1.039048	-6.982034	2.791064
H	-1.113275	-0.823502	0.214760
H	0.435897	-0.965794	-2.391869
H	-0.593456	-2.186134	-1.689724
H	-0.549433	2.567402	0.879417
H	-0.642089	1.041224	1.716117
H	-2.566252	-0.602319	-1.826117
H	-1.536286	0.572424	-2.635962
H	-1.863670	-0.976039	-3.394532
H	3.248612	-2.202946	0.784191
H	2.907966	-3.585172	-0.262149
H	1.763295	-3.123691	2.534927
H	3.037943	-4.237541	2.105777
H	-3.197349	0.194660	2.108050
H	1.462406	-5.523582	0.643048
H	0.169443	-4.420020	1.069745
H	3.175970	3.090443	-0.729453
H	-0.968754	3.402379	-1.414842
H	-5.536016	0.760004	0.798955
H	-4.777469	2.387881	-1.256236
H	2.498790	5.693703	-1.282513
H	0.354346	-5.146676	3.494891
H	0.810760	-7.514620	3.704077
H	1.478350	-7.562874	1.989022

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	1.322848
O1	C15	1.431204
O2	C22	1.346457
O2	C14	1.348891
O3	C11	1.201091
O4	C12	1.206009
N5	C10	1.461891
N5	C8	1.457653
N5	C12	1.361455
N6	C19	1.377452
N6	C12	1.411354
N6	C20	1.372515
N7	C23	1.370075
N7	C20	1.293667
C8	H26	1.096809
C8	C9	1.528489
C8	C11	1.530229
C9	H27	1.089038
C9	H28	1.090909
C9	C13	1.522118
C10	H29	1.089239
C10	H30	1.092959
C10	C14	1.484104
C13	H32	1.088739
C13	H31	1.091917
C13	H33	1.089380
C14	C17	1.355229
C15	C16	1.516398
C15	H35	1.090702
C15	H34	1.091323
C16	C18	1.528911
C16	H36	1.092380
C16	H37	1.093893
C17	C21	1.426953
C17	H38	1.077927
C18	H39	1.093813
C18	C24	1.495044
C18	H40	1.094193
C19	H41	1.075442
C19	C23	1.356666
C20	H42	1.078121
C21	C22	1.351314
C21	H43	1.076846
C22	H44	1.077112
C23	H45	1.077907
C24	C25	1.325917
C24	H46	1.086849
C25	H48	1.083343
C25	H47	1.081368

Total SCF energy

	Value	Units
Total Energy	-1165.00114147	Eh
Nuclear Repulsion	2262.99593439	Eh
Electronic Energy	-3427.99707586	Eh
One Electron Energy	-6082.41735312	Eh
Two Electron Energy	2654.42027726	Eh
Potential Energy	-2325.07895397	Eh
Kinetic Energy	1160.07781250	Eh
Virial Ratio	2.00424396
Dispersion correction	-0.025461331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78938	0.82997	-0.95941
y	-27.50362	26.06648	-1.43714
z	4.81146	-4.28807	0.52339
μ [Debye]			4.58918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.00114147	Eh
Final Single Point Energy	-1165.0266028
Nuclear Repulsion	2262.99593439	Eh
Dispersion correction	-0.025461331	Eh

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