pefurazoate_CONF10_water

Title:	pefurazoate_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210966
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_CONF10_water
O	0.115268	-0.998697	0.863220
O	-3.514415	0.206246	0.025246
O	-1.590978	-0.760270	2.284698
O	0.638996	0.925629	-1.975445
N	-0.422470	1.542526	-0.055229
N	1.916836	1.333862	-0.154602
N	3.996028	0.795917	0.335658
C	-0.496867	1.207696	1.370530
C	-1.477616	2.073373	2.148464
C	-1.699160	1.617080	-0.771057
C	-0.755103	-0.289685	1.555193
C	0.664087	1.232868	-0.802941
C	-1.155039	3.555978	2.059486
C	-2.449293	0.331146	-0.806986
C	0.076466	-2.432751	0.961420
C	1.187404	-2.981707	0.097306
C	-2.272975	-0.826216	-1.491405
C	0.957091	-2.781457	-1.400778
C	2.371711	2.298028	0.719753
C	2.945532	0.462868	-0.351249
C	-3.285782	-1.723213	-1.040746
C	-4.006547	-1.040646	-0.121367
C	3.651342	1.946949	1.001239
C	2.132722	-3.214952	-2.215036
C	2.777878	-2.438187	-3.078273
H	0.484078	1.376334	1.818912
H	-2.508331	1.888862	1.844731
H	-1.414189	1.760400	3.191205
H	-1.500737	1.965949	-1.781282
H	-2.308821	2.389042	-0.302556
H	-0.142007	3.765837	2.406737
H	-1.247820	3.947504	1.046167
H	-1.837725	4.126278	2.688624
H	-0.900088	-2.796897	0.633250
H	0.219497	-2.725145	2.003176
H	1.267630	-4.049649	0.313667
H	2.138383	-2.536119	0.403975
H	-1.509710	-1.018875	-2.226932
H	0.732282	-1.736694	-1.621582
H	0.074102	-3.358846	-1.695446
H	1.781334	3.148230	1.016216
H	2.863579	-0.395652	-0.999452
H	-3.454494	-2.737506	-1.363524
H	-4.865380	-1.295812	0.477967
H	4.347453	2.465690	1.639945
H	2.474793	-4.235710	-2.065026
H	3.630234	-2.798274	-3.639952
H	2.469221	-1.415429	-3.267428

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	1.437936
O1	C11	1.318738
O2	C14	1.357459
O2	C22	1.348491
O3	C11	1.205120
O4	C12	1.212349
N5	C8	1.466436
N5	C10	1.465573
N5	C12	1.354831
N6	C12	1.414186
N6	C19	1.378776
N6	C20	1.362173
N7	C23	1.373565
N7	C20	1.298578
C8	C11	1.530665
C8	C9	1.521988
C8	H26	1.091668
C9	C13	1.519898
C9	H28	1.090543
C9	H27	1.090262
C10	C14	1.489166
C10	H30	1.089544
C10	H29	1.087031
C13	H31	1.091264
C13	H32	1.090283
C13	H33	1.089549
C14	C17	1.356099
C15	C16	1.510705
C15	H34	1.092683
C15	H35	1.091425
C16	C18	1.528856
C16	H37	1.094055
C16	H36	1.092588
C17	C21	1.426000
C17	H38	1.077354
C18	C24	1.494337
C18	H40	1.095389
C18	H39	1.091248
C19	C23	1.356446
C19	H41	1.076698
C20	H42	1.078861
C21	C22	1.353018
C21	H43	1.077701
C22	H44	1.077917
C23	H45	1.077779
C24	C25	1.328446
C24	H46	1.086951
C25	H48	1.084934
C25	H47	1.082431

Solvation input


CPCM Dielectric	-0.03938413Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.01597436	Eh
Nuclear Repulsion	2429.84088470	Eh
Electronic Energy	-3594.85685906	Eh
One Electron Energy	-6416.28415706	Eh
Two Electron Energy	2821.42729800	Eh
Potential Energy	-2325.04596394	Eh
Kinetic Energy	1160.02998957	Eh
Virial Ratio	2.00429815
Dispersion correction	-0.031971453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.83106	-2.25958	-1.42852
y	-4.05681	4.37169	0.31488
z	0.79412	0.02443	0.81855
μ [Debye]			4.26072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01597436	Eh
Final Single Point Energy	-1165.04794582
CPCM Dielectric	-0.03938413	Eh
Nuclear Repulsion	2429.8408847	Eh
Dispersion correction	-0.031971453	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License