pefurazoate_CONF1009_octanol

Title:	pefurazoate_CONF1009_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211078
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_CONF1009_octanol
O	0.107653	-0.935229	1.047301
O	-1.574384	-0.418160	-1.797130
O	-1.220715	-0.406627	2.762190
O	-0.090838	2.720779	-1.849632
N	-0.525418	1.615049	0.085619
N	1.672165	2.195274	-0.526289
N	3.724209	1.458918	-0.222909
C	-0.179330	1.358361	1.480294
C	-0.816419	2.360057	2.439886
C	-1.930915	1.441219	-0.280119
C	-0.511373	-0.086835	1.844067
C	0.283584	2.201397	-0.822378
C	-0.437930	3.794749	2.109097
C	-2.236056	0.056326	-0.720433
C	-0.126083	-2.339219	1.234434
C	0.633311	-3.080716	0.157486
C	-3.095013	-0.882129	-0.255234
C	0.304209	-4.564983	0.195808
C	2.505985	3.270299	-0.732606
C	2.470123	1.125078	-0.236806
C	-2.947890	-2.017428	-1.109935
C	-2.007760	-1.677107	-2.020151
C	3.760320	2.796940	-0.518700
C	0.973682	-5.395958	-0.852715
C	1.797902	-4.966370	-1.801170
H	0.900984	1.454789	1.596594
H	-1.902789	2.254472	2.466403
H	-0.466119	2.115160	3.444011
H	-2.190889	2.163330	-1.053302
H	-2.561764	1.675896	0.576547
H	0.645260	3.927233	2.065451
H	-0.856522	4.127743	1.158176
H	-0.815840	4.470988	2.875820
H	-1.197865	-2.538533	1.163536
H	0.210569	-2.636405	2.230834
H	1.707983	-2.930575	0.292171
H	0.367667	-2.669261	-0.819602
H	-3.749127	-0.781904	0.596181
H	-0.778861	-4.704674	0.099983
H	0.555522	-4.981118	1.177843
H	2.136053	4.249886	-0.983575
H	2.073311	0.135803	-0.072665
H	-3.467366	-2.959742	-1.045741
H	-1.568890	-2.200707	-2.854451
H	4.687745	3.345992	-0.559364
H	0.738917	-6.455802	-0.811530
H	2.226925	-5.655186	-2.517987
H	2.081132	-3.926443	-1.910842

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	1.435562
O1	C11	1.318257
O2	C22	1.350000
O2	C14	1.349897
O3	C11	1.203488
O4	C12	1.210455
N5	C10	1.462670
N5	C8	1.459721
N5	C12	1.350091
N6	C12	1.419811
N6	C19	1.376046
N6	C20	1.365964
N7	C23	1.370802
N7	C20	1.297834
C8	C11	1.526819
C8	C9	1.526465
C8	H26	1.090826
C9	C13	1.520203
C9	H27	1.091811
C9	H28	1.091307
C10	C14	1.484896
C10	H30	1.089459
C10	H29	1.089423
C13	H31	1.092134
C13	H32	1.091034
C13	H33	1.089945
C14	C17	1.354590
C15	C16	1.512056
C15	H35	1.092917
C15	H34	1.092460
C16	C18	1.520798
C16	H36	1.093436
C16	H37	1.092961
C17	C21	1.428658
C17	H38	1.078340
C18	C24	1.496033
C18	H39	1.096237
C18	H40	1.095773
C19	C23	1.357638
C19	H41	1.076766
C20	H42	1.078456
C21	C22	1.352093
C21	H43	1.077929
C22	H44	1.078341
C23	H45	1.078531
C24	C25	1.327950
C24	H46	1.086315
C25	H48	1.083372
C25	H47	1.082753

Solvation input


CPCM Dielectric	-0.03581317Eh
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	-1165.02547208	Eh
Nuclear Repulsion	2355.64165266	Eh
Electronic Energy	-3520.66712475	Eh
One Electron Energy	-6267.29776867	Eh
Two Electron Energy	2746.63064393	Eh
Potential Energy	-2325.06264052	Eh
Kinetic Energy	1160.03716843	Eh
Virial Ratio	2.00430012
Dispersion correction	-0.028748021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40148	0.02248	-1.37900
y	-11.52694	10.86985	-0.65709
z	6.55985	-5.44061	1.11924
μ [Debye]			4.81341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02547208	Eh
Final Single Point Energy	-1165.05422011
CPCM Dielectric	-0.03581317	Eh
Nuclear Repulsion	2355.64165266	Eh
Dispersion correction	-0.028748021	Eh

Report data

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