esprocarb_CONF63_octanol

Title:	esprocarb_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368023
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF63_octanol
S	-0.444459	1.958162	0.499418
O	0.431177	-0.146775	1.817132
N	1.811519	0.590230	0.167895
C	2.841856	-0.410838	0.488755
C	2.896954	-1.530614	-0.563249
C	4.192365	0.259196	0.725327
C	3.954126	-2.568221	-0.192943
C	1.543964	-2.214678	-0.731762
C	2.023886	1.480493	-0.968596
C	0.689376	0.621113	0.906902
C	1.321752	1.065250	-2.252562
C	-1.950234	1.389559	1.349991
C	-2.734011	0.408901	0.530100
C	-3.680348	0.867388	-0.384281
C	-2.524939	-0.964019	0.644862
C	-4.399549	-0.021754	-1.169507
C	-3.240336	-1.854455	-0.143853
C	-4.178426	-1.387918	-1.054480
H	2.536462	-0.864553	1.431736
H	3.189585	-1.087078	-1.522390
H	4.857201	-0.414570	1.263025
H	4.697889	0.540340	-0.199787
H	4.079358	1.154226	1.337913
H	3.938550	-3.396685	-0.903056
H	4.964865	-2.160339	-0.200207
H	3.768961	-2.985823	0.799982
H	1.232559	-2.704953	0.193571
H	0.752168	-1.523494	-1.022191
H	1.597725	-2.982382	-1.505641
H	1.740093	2.499755	-0.696167
H	3.096076	1.532750	-1.147318
H	1.694759	0.114477	-2.630826
H	0.243643	0.981777	-2.121241
H	1.503744	1.818681	-3.020257
H	-2.524743	2.301628	1.512173
H	-1.681235	0.997263	2.328312
H	-3.858338	1.932482	-0.480483
H	-1.801240	-1.342939	1.353986
H	-5.134372	0.353215	-1.870663
H	-3.064264	-2.918020	-0.042742
H	-4.737170	-2.084293	-1.666695

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	C10	1.799813
S1	C12	1.820479
O2	C10	1.218539
N3	C4	1.471966
N3	C9	1.459205
N3	C10	1.343983
C4	C6	1.526036
C4	H19	1.090108
C4	C5	1.537416
C5	H20	1.096498
C5	C8	1.525425
C5	C7	1.526882
C6	H22	1.091069
C6	H23	1.090464
C6	H21	1.088617
C7	H25	1.089960
C7	H26	1.092967
C7	H24	1.091263
C8	H29	1.091397
C8	H28	1.090424
C8	H27	1.092513
C9	C11	1.521180
C9	H30	1.092543
C9	H31	1.088239
C11	H34	1.090933
C11	H32	1.089122
C11	H33	1.089280
C12	C13	1.499406
C12	H36	1.087827
C12	H35	1.090061
C13	C14	1.393505
C13	C15	1.393482
C14	H37	1.084140
C14	C16	1.387229
C15	H38	1.081747
C15	C17	1.388071
C16	H39	1.082676
C16	C18	1.388715
C17	H40	1.082772
C17	C18	1.388132
C18	H41	1.082562

Solvation input


CPCM Dielectric	-0.01920523Eh
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	-1113.73746852	Eh
Nuclear Repulsion	1517.54697084	Eh
Electronic Energy	-2631.28443936	Eh
One Electron Energy	-4535.64184086	Eh
Two Electron Energy	1904.35740149	Eh
Potential Energy	-2223.38457674	Eh
Kinetic Energy	1109.64710822	Eh
Virial Ratio	2.00368618
Dispersion correction	-0.020865573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.79104	-18.92998	0.86106
y	-9.66090	10.01254	0.35164
z	-8.63634	7.42018	-1.21616
μ [Debye]			3.89163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73746852	Eh
Final Single Point Energy	-1113.75833409
CPCM Dielectric	-0.01920523	Eh
Nuclear Repulsion	1517.54697084	Eh
Dispersion correction	-0.020865573	Eh

Report data

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