pefurazoate_CONF539_octanol

Title:	pefurazoate_CONF539_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435448
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_CONF539_octanol
O	-0.233969	-1.760198	0.821046
O	-2.658586	0.312497	-1.715867
O	-0.046786	-0.936905	-1.246851
O	-0.233718	3.782962	-0.844912
N	-0.395230	1.634032	-0.126555
N	1.624077	2.498502	-0.978602
N	3.435141	1.712856	-1.954010
C	0.243049	0.553681	0.618009
C	-0.048199	0.627071	2.118889
C	-1.846025	1.770163	0.038227
C	-0.054887	-0.789978	-0.050280
C	0.262550	2.696029	-0.644357
C	0.345879	1.969863	2.713952
C	-2.571872	0.551435	-0.389536
C	-0.446484	-3.094905	0.332532
C	0.860900	-3.812337	0.069633
C	-3.179653	-0.447258	0.297394
C	1.774322	-3.912332	1.294176
C	2.591156	3.470883	-0.848299
C	2.193596	1.465636	-1.670985
C	-3.659360	-1.371158	-0.678149
C	-3.305033	-0.856631	-1.878485
C	3.699527	2.955581	-1.436517
C	1.153308	-4.694513	2.406706
C	0.813899	-4.201642	3.591806
H	1.325629	0.667805	0.519254
H	-1.094982	0.407816	2.337158
H	0.531929	-0.157785	2.605336
H	-2.177720	2.628096	-0.543280
H	-2.097161	1.986823	1.078510
H	0.216225	1.954448	3.796138
H	1.394333	2.203147	2.517076
H	-0.255514	2.797067	2.333769
H	-1.069167	-3.074477	-0.562565
H	-1.013252	-3.587401	1.122105
H	1.396803	-3.328916	-0.750151
H	0.605877	-4.815712	-0.284378
H	-3.269859	-0.523833	1.369276
H	2.053508	-2.915125	1.643099
H	2.702027	-4.401704	0.983539
H	2.408692	4.404344	-0.344018
H	1.638019	0.587424	-1.959189
H	-4.191215	-2.292390	-0.504737
H	-3.451872	-1.192971	-2.892537
H	4.674614	3.409110	-1.518301
H	0.955483	-5.743297	2.197178
H	0.355825	-4.820683	4.353292
H	0.979932	-3.160976	3.848084

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	1.316285
O1	C15	1.437098
O2	C14	1.350468
O2	C22	1.345808
O3	C11	1.205585
O4	C12	1.211581
N5	C12	1.352269
N5	C8	1.459087
N5	C10	1.466455
N6	C12	1.415801
N6	C19	1.377587
N6	C20	1.367684
N7	C23	1.371884
N7	C20	1.297172
C8	C9	1.530638
C8	C11	1.529966
C8	H26	1.093049
C9	H27	1.091544
C9	H28	1.090494
C9	C13	1.520687
C10	H29	1.088219
C10	C14	1.481598
C10	H30	1.091879
C13	H32	1.091988
C13	H33	1.091091
C13	H31	1.090034
C14	C17	1.355971
C15	H35	1.089589
C15	H34	1.090573
C15	C16	1.514291
C16	H36	1.092215
C16	H37	1.094131
C16	C18	1.530962
C17	H38	1.078393
C17	C21	1.426672
C18	H39	1.092755
C18	H40	1.093900
C18	C24	1.495055
C19	H41	1.076542
C19	C23	1.356474
C20	H42	1.078417
C21	C22	1.353179
C21	H43	1.077780
C22	H44	1.078419
C23	H45	1.078504
C24	H46	1.087651
C24	C25	1.327623
C25	H47	1.083007
C25	H48	1.084542

Solvation input


CPCM Dielectric	-0.03559957Eh
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	-1165.02500531	Eh
Nuclear Repulsion	2350.50401278	Eh
Electronic Energy	-3515.52901809	Eh
One Electron Energy	-6257.53524238	Eh
Two Electron Energy	2742.00622429	Eh
Potential Energy	-2325.06440092	Eh
Kinetic Energy	1160.03939561	Eh
Virial Ratio	2.00429779
Dispersion correction	-0.028368529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.24014	-3.45043	-1.21030
y	-17.71878	15.80860	-1.91017
z	19.86595	-17.36851	2.49744
μ [Debye]			8.56356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02500531	Eh
Final Single Point Energy	-1165.05337384
CPCM Dielectric	-0.03559957	Eh
Nuclear Repulsion	2350.50401278	Eh
Dispersion correction	-0.028368529	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License