pyributicarb_CONF27_octanol

Title:	pyributicarb_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434465
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF27_octanol
S	-2.095138	1.290029	1.747166
O	-0.434179	0.232504	-0.009131
O	0.118596	-5.367171	0.816101
N	-1.848502	-1.212339	0.894439
N	-0.824668	-3.282697	0.790007
C	3.003849	3.670912	-0.457188
C	1.595651	3.173418	-0.764398
C	3.165375	3.848815	1.056979
C	3.303230	5.008740	-1.131474
C	4.019754	2.638199	-0.961448
C	1.160097	1.964856	-0.211642
C	0.713419	3.863566	-1.589500
C	-0.099447	1.480109	-0.495162
C	-0.554798	3.362143	-1.864604
C	-0.975766	2.161006	-1.325799
C	-1.456954	0.071510	0.836800
C	-1.258786	-2.234917	0.103469
C	-2.831459	-1.615571	1.889850
C	-1.205493	-2.156466	-1.275158
C	-0.628655	-3.228702	-1.949427
C	-0.303179	-4.299193	0.138626
C	-0.163639	-4.321521	-1.252030
C	-0.030670	-5.371980	2.228559
H	2.456949	4.581094	1.449323
H	3.014505	2.915807	1.602041
H	4.171751	4.202807	1.291458
H	2.628645	5.799732	-0.798147
H	4.318258	5.325139	-0.884526
H	3.240429	4.947719	-2.219579
H	5.038587	2.976716	-0.760447
H	3.896860	1.668602	-0.476399
H	3.928346	2.484300	-2.038530
H	1.806397	1.386823	0.437950
H	1.002018	4.802763	-2.039960
H	-1.219235	3.916242	-2.514943
H	-1.957784	1.763222	-1.547427
H	-3.719478	-0.992914	1.807602
H	-2.435825	-1.528561	2.901079
H	-3.113465	-2.648124	1.710530
H	-1.604811	-1.310062	-1.814275
H	-0.559461	-3.208201	-3.029005
H	0.280504	-5.171334	-1.751906
H	0.357309	-6.330678	2.564789
H	-1.075982	-5.286737	2.529082
H	0.538878	-4.571255	2.702687

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.649495
O2	C16	1.337007
O2	C13	1.380141
O3	C23	1.420331
O3	C21	1.333208
N4	C16	1.343466
N4	C18	1.455900
N4	C17	1.420938
N5	C21	1.315109
N5	C17	1.325759
C6	C7	1.524762
C6	C8	1.533115
C6	C9	1.527768
C6	C10	1.533896
C7	C12	1.391198
C7	C11	1.398524
C8	H26	1.092284
C8	H24	1.091803
C8	H25	1.091035
C9	H27	1.091714
C9	H29	1.091623
C9	H28	1.091501
C10	H32	1.091854
C10	H30	1.092253
C10	H31	1.091098
C11	H33	1.083418
C11	C13	1.379063
C12	H34	1.080877
C12	C14	1.391216
C13	C15	1.386187
C14	C15	1.382120
C14	H35	1.082332
C15	H36	1.082456
C17	C19	1.381885
C18	H38	1.089349
C18	H39	1.085287
C18	H37	1.087678
C19	H40	1.080047
C19	C20	1.391787
C20	H41	1.081987
C20	C22	1.377264
C21	C22	1.397818
C22	H42	1.081352
C23	H45	1.091028
C23	H43	1.087511
C23	H44	1.090989

Solvation input


CPCM Dielectric	-0.02278307Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1357.41712318	Eh
Nuclear Repulsion	2043.36792230	Eh
Electronic Energy	-3400.78504548	Eh
One Electron Energy	-5914.38637821	Eh
Two Electron Energy	2513.60133273	Eh
Potential Energy	-2709.90820887	Eh
Kinetic Energy	1352.49108568	Eh
Virial Ratio	2.00364220
Dispersion correction	-0.021224186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.67356	-19.16365	0.50992
y	14.09036	-15.35396	-1.26360
z	-1.30821	0.11627	-1.19194
μ [Debye]			4.60159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41712318	Eh
Final Single Point Energy	-1357.43834737
CPCM Dielectric	-0.02278307	Eh
Nuclear Repulsion	2043.3679223	Eh
Dispersion correction	-0.021224186	Eh

Report data

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