pefurazoate_CONF1632_octanol

Title:	pefurazoate_CONF1632_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435476
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_CONF1632_octanol
O	0.290658	-2.021827	-0.948081
O	-2.101921	2.237859	1.453023
O	-0.728243	-1.975381	-2.940002
O	1.033465	0.637765	-2.158317
N	-0.435182	0.513801	-0.446741
N	1.448460	1.928153	-0.343550
N	3.270491	3.033914	0.210846
C	-1.300151	-0.323284	-1.274088
C	-2.063684	0.444140	-2.349947
C	-0.589106	0.382795	1.004074
C	-0.537981	-1.515410	-1.844198
C	0.677609	0.979204	-1.049656
C	-2.896694	1.585983	-1.791321
C	-1.883845	0.905441	1.502137
C	1.107302	-3.150455	-1.292975
C	1.367875	-3.962689	-0.045464
C	-2.969593	0.283385	2.021973
C	2.093913	-3.211566	1.070850
C	1.037144	2.998033	0.425077
C	2.807238	2.017581	-0.447740
C	-3.922331	1.307806	2.308135
C	-3.339618	2.469674	1.936374
C	2.175517	3.660165	0.750618
C	2.301898	-4.085639	2.266218
C	3.480375	-4.436470	2.766696
H	-2.047281	-0.747043	-0.593851
H	-1.384412	0.816437	-3.117760
H	-2.724414	-0.269070	-2.845282
H	0.249064	0.861452	1.509005
H	-0.534266	-0.675626	1.268029
H	-3.498355	2.029298	-2.585478
H	-3.584924	1.246130	-1.014412
H	-2.281917	2.382100	-1.372714
H	2.037198	-2.775544	-1.727463
H	0.610170	-3.767433	-2.041461
H	1.968093	-4.823884	-0.351194
H	0.421325	-4.366429	0.326240
H	-3.079448	-0.777808	2.180815
H	1.504246	-2.339115	1.369627
H	3.053691	-2.834718	0.706158
H	0.004365	3.211068	0.636627
H	3.388329	1.297664	-1.002436
H	-4.907033	1.189980	2.730278
H	-3.665337	3.497253	1.960723
H	2.265865	4.560230	1.338200
H	1.398286	-4.464991	2.738122
H	3.556956	-5.084590	3.631435
H	4.412961	-4.090708	2.334618

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	1.435152
O1	C11	1.321411
O2	C22	1.348800
O2	C14	1.351039
O3	C11	1.203561
O4	C12	1.213402
N5	C10	1.464827
N5	C8	1.460611
N5	C12	1.348484
N6	C19	1.380077
N6	C12	1.411843
N6	C20	1.365698
N7	C23	1.372047
N7	C20	1.296639
C8	H26	1.095672
C8	C11	1.525481
C8	C9	1.526236
C9	H27	1.090666
C9	H28	1.091141
C9	C13	1.519794
C10	H29	1.089310
C10	H30	1.092215
C10	C14	1.482422
C13	H33	1.089488
C13	H31	1.090509
C13	H32	1.092130
C14	C17	1.355003
C15	C16	1.511260
C15	H35	1.089969
C15	H34	1.092724
C16	C18	1.528880
C16	H36	1.093339
C16	H37	1.094133
C17	H38	1.078624
C17	C21	1.427948
C18	H40	1.093704
C18	C24	1.495382
C18	H39	1.094598
C19	C23	1.356572
C19	H41	1.075532
C20	H42	1.078719
C21	H43	1.077834
C21	C22	1.351924
C22	H44	1.078241
C23	H45	1.078672
C24	C25	1.327542
C24	H46	1.087711
C25	H48	1.084417
C25	H47	1.083373

Solvation input


CPCM Dielectric	-0.03722042Eh
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	-1165.02825749	Eh
Nuclear Repulsion	2307.77127281	Eh
Electronic Energy	-3472.79953030	Eh
One Electron Energy	-6171.44951832	Eh
Two Electron Energy	2698.64998802	Eh
Potential Energy	-2325.06416562	Eh
Kinetic Energy	1160.03590813	Eh
Virial Ratio	2.00430362
Dispersion correction	-0.026425103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.88404	0.66258	-2.22146
y	-14.85497	13.95566	-0.89932
z	5.87749	-3.62603	2.25147
μ [Debye]			8.35814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02825749	Eh
Final Single Point Energy	-1165.05468259
CPCM Dielectric	-0.03722042	Eh
Nuclear Repulsion	2307.77127281	Eh
Dispersion correction	-0.026425103	Eh

Report data

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