pefurazoate_CONF24_water

Title:	pefurazoate_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210917
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_CONF24_water
O	-0.281136	-1.384198	-0.312411
O	-2.496154	0.122010	-1.876939
O	-1.044459	-1.604004	1.782443
O	0.054639	3.231574	-1.192931
N	-0.470228	1.371215	0.009749
N	1.742456	1.827721	-0.645641
N	3.579670	0.686089	-1.059723
C	-0.067300	0.487321	1.100495
C	-0.445158	1.036703	2.475093
C	-1.903478	1.658901	-0.093997
C	-0.549258	-0.947694	0.902444
C	0.376775	2.206558	-0.628913
C	0.066142	2.452302	2.689365
C	-2.679414	0.497643	-0.587024
C	-0.516876	-2.762203	-0.653523
C	0.776025	-3.547421	-0.698910
C	-3.582451	-0.318045	0.006186
C	1.521510	-3.681283	0.630552
C	2.790278	2.706847	-0.483975
C	2.283389	0.626335	-1.001530
C	-3.978666	-1.268336	-0.983298
C	-3.285123	-0.953514	-2.100352
C	3.907848	1.976562	-0.723996
C	2.284712	-2.459709	1.035904
C	2.246396	-1.884364	2.232967
H	1.021527	0.406370	1.089643
H	-1.522664	0.991238	2.643446
H	0.003907	0.377416	3.219361
H	-2.039497	2.514620	-0.751537
H	-2.299275	1.954688	0.878195
H	-0.117731	2.766118	3.716381
H	1.142459	2.522970	2.517787
H	-0.424682	3.180544	2.042032
H	-0.975367	-2.743442	-1.641050
H	-1.228547	-3.210303	0.039272
H	1.440337	-3.125254	-1.458609
H	0.505413	-4.543707	-1.056402
H	-3.921189	-0.254599	1.027748
H	2.241081	-4.498137	0.516509
H	0.835071	-3.985282	1.424757
H	2.647322	3.734544	-0.197221
H	1.674353	-0.227634	-1.248234
H	-4.682454	-2.076811	-0.872934
H	-3.251774	-1.379222	-3.090247
H	4.932267	2.307472	-0.673327
H	2.946696	-2.045441	0.279474
H	2.861417	-1.024046	2.465979
H	1.610467	-2.256254	3.027744

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	1.439037
O1	C11	1.318445
O2	C14	1.355937
O2	C22	1.352456
O3	C11	1.204311
O4	C12	1.213485
N5	C10	1.465514
N5	C8	1.460598
N5	C12	1.350223
N6	C12	1.417350
N6	C19	1.377291
N6	C20	1.364769
N7	C23	1.373220
N7	C20	1.298962
C8	C9	1.527782
C8	C11	1.526688
C8	H26	1.091886
C9	C13	1.520283
C9	H27	1.091526
C9	H28	1.090987
C10	C14	1.481105
C10	H30	1.090551
C10	H29	1.087711
C13	H32	1.092196
C13	H33	1.091002
C13	H31	1.089519
C14	C17	1.353780
C15	C16	1.513347
C15	H35	1.089603
C15	H34	1.088933
C16	C18	1.530077
C16	H36	1.093928
C16	H37	1.092528
C17	C21	1.427977
C17	H38	1.078127
C18	C24	1.496339
C18	H39	1.094550
C18	H40	1.092875
C19	C23	1.356425
C19	H41	1.076488
C20	H42	1.077521
C21	C22	1.352008
C21	H43	1.077557
C22	H44	1.078068
C23	H45	1.077731
C24	C25	1.328702
C24	H46	1.087211
C25	H48	1.083687
C25	H47	1.082909

Solvation input


CPCM Dielectric	-0.03874378Eh
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	-1165.01444510	Eh
Nuclear Repulsion	2430.80312116	Eh
Electronic Energy	-3595.81756626	Eh
One Electron Energy	-6418.44819823	Eh
Two Electron Energy	2822.63063197	Eh
Potential Energy	-2325.05090185	Eh
Kinetic Energy	1160.03645675	Eh
Virial Ratio	2.00429123
Dispersion correction	-0.032302240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.03130	-4.32679	-1.29549
y	-9.89589	8.82856	-1.06733
z	12.87436	-12.15377	0.72059
μ [Debye]			4.64303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0144451	Eh
Final Single Point Energy	-1165.04674734
CPCM Dielectric	-0.03874378	Eh
Nuclear Repulsion	2430.80312116	Eh
Dispersion correction	-0.032302240	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License