pyributicarb_CONF142_octanol

Title:	pyributicarb_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378956
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_CONF142_octanol
S	2.879510	-0.990374	1.232891
O	1.052955	-0.443277	-0.612747
O	-1.496276	3.498255	-0.135748
N	2.492370	1.172797	-0.257598
N	0.481651	2.351755	-0.244308
C	-3.231068	-2.276756	0.919047
C	-1.798736	-2.453663	0.425905
C	-4.190156	-2.884012	-0.112702
C	-3.599951	-0.806108	1.108388
C	-3.401654	-2.998069	2.260800
C	-0.956373	-1.372658	0.185305
C	-1.295750	-3.733158	0.177748
C	0.322614	-1.574585	-0.307838
C	-0.014351	-3.919681	-0.316524
C	0.813775	-2.836496	-0.576523
C	2.117795	-0.064445	0.102444
C	1.576122	2.035608	-0.925164
C	3.707646	1.763262	0.275231
C	1.866779	2.526907	-2.178938
C	0.944134	3.404483	-2.748122
C	-0.386643	3.169515	-0.796972
C	-0.203011	3.735648	-2.064538
C	-1.687078	2.966611	1.167339
H	-5.226372	-2.758039	0.209041
H	-4.083679	-2.400469	-1.085870
H	-4.020199	-3.952573	-0.253208
H	-3.523075	-0.238833	0.178680
H	-4.633437	-0.726961	1.450195
H	-2.974390	-0.316428	1.857457
H	-4.424952	-2.885479	2.625760
H	-3.200159	-4.067378	2.181433
H	-2.731720	-2.589559	3.019966
H	-1.281445	-0.355616	0.361113
H	-1.913696	-4.603949	0.358544
H	0.345308	-4.922350	-0.508830
H	1.807509	-2.977003	-0.978832
H	3.593354	2.033511	1.326062
H	3.937249	2.661503	-0.292190
H	4.539699	1.069478	0.180392
H	2.770040	2.238002	-2.697813
H	1.125704	3.817440	-3.731681
H	-0.940018	4.409769	-2.479436
H	-0.885953	3.258187	1.848712
H	-1.762446	1.877338	1.157840
H	-2.626300	3.383032	1.524681

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	1.647867
O2	C13	1.380661
O2	C16	1.337496
O3	C23	1.420242
O3	C21	1.332881
N4	C16	1.341903
N4	C18	1.452395
N4	C17	1.424639
N5	C17	1.327170
N5	C21	1.314573
C6	C9	1.527982
C6	C10	1.532871
C6	C7	1.525143
C6	C8	1.533987
C7	C12	1.397027
C7	C11	1.391415
C8	H25	1.091882
C8	H24	1.092306
C8	H26	1.091077
C9	H27	1.091819
C9	H29	1.091887
C9	H28	1.091416
C10	H31	1.091018
C10	H30	1.092250
C10	H32	1.091799
C11	H33	1.082107
C11	C13	1.385558
C12	H34	1.082969
C12	C14	1.386030
C13	C15	1.380525
C14	C15	1.388050
C14	H35	1.082442
C15	H36	1.081250
C17	C19	1.377609
C18	H37	1.091028
C18	H39	1.087494
C18	H38	1.086978
C19	H40	1.081008
C19	C20	1.394770
C20	H41	1.082076
C20	C22	1.375827
C21	C22	1.400340
C22	H42	1.081554
C23	H44	1.091919
C23	H45	1.087767
C23	H43	1.091369

Solvation input


CPCM Dielectric	-0.02390583Eh
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	-1357.41445564	Eh
Nuclear Repulsion	2101.89332746	Eh
Electronic Energy	-3459.30778310	Eh
One Electron Energy	-6031.73987845	Eh
Two Electron Energy	2572.43209535	Eh
Potential Energy	-2709.90766772	Eh
Kinetic Energy	1352.49321208	Eh
Virial Ratio	2.00363865
Dispersion correction	-0.022711162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.78524	22.95208	-0.83317
y	-7.11276	8.50243	1.38968
z	6.69564	-7.91468	-1.21903
μ [Debye]			5.15391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41445564	Eh
Final Single Point Energy	-1357.4371668
CPCM Dielectric	-0.02390583	Eh
Nuclear Repulsion	2101.89332746	Eh
Dispersion correction	-0.022711162	Eh

Report data

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