esprocarb_CONF80_octanol

Title:	esprocarb_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368009
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_CONF80_octanol
S	-0.455943	1.888628	-0.357298
O	0.621945	-0.170573	-1.610147
N	1.896631	0.717910	0.040898
C	2.970847	-0.283156	-0.095778
C	2.505176	-1.743478	0.055905
C	3.785885	-0.022491	-1.358175
C	3.717983	-2.660488	0.199353
C	1.578133	-1.931069	1.252129
C	2.142080	1.810576	0.974495
C	0.800647	0.648337	-0.726840
C	1.721116	1.509850	2.400751
C	-1.846421	1.267054	-1.355518
C	-2.711908	0.305229	-0.598534
C	-3.809537	0.773808	0.119647
C	-2.432887	-1.060338	-0.579095
C	-4.609663	-0.097918	0.844689
C	-3.230256	-1.932748	0.147952
C	-4.320536	-1.455515	0.863186
H	3.621782	-0.088827	0.761872
H	1.971110	-2.046411	-0.846537
H	3.235029	-0.283424	-2.261605
H	4.063349	1.030923	-1.423029
H	4.712365	-0.595449	-1.353875
H	3.396003	-3.692066	0.351278
H	4.356145	-2.655620	-0.684602
H	4.334111	-2.380364	1.057891
H	1.298670	-2.981508	1.351785
H	2.065098	-1.634560	2.184453
H	0.650321	-1.363697	1.167682
H	3.210528	2.030578	0.939127
H	1.658219	2.721167	0.618096
H	2.272816	0.663367	2.810839
H	1.923481	2.374203	3.034607
H	0.655893	1.288424	2.466993
H	-1.448621	0.835174	-2.272371
H	-2.410079	2.158269	-1.633818
H	-4.042248	1.832579	0.109715
H	-1.588264	-1.446185	-1.134734
H	-5.461435	0.284061	1.393236
H	-2.999684	-2.990706	0.152292
H	-4.942812	-2.137796	1.428173

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	1.803857
S1	C12	1.821051
O2	C10	1.217694
N3	C9	1.458001
N3	C4	1.474705
N3	C10	1.339941
C4	H19	1.094095
C4	C5	1.540259
C4	C6	1.525083
C5	C8	1.524976
C5	C7	1.527215
C5	H20	1.091511
C6	H22	1.091271
C6	H21	1.089823
C6	H23	1.089341
C7	H26	1.093239
C7	H24	1.091286
C7	H25	1.090253
C8	H28	1.092831
C8	H29	1.090815
C8	H27	1.091537
C9	H30	1.091436
C9	C11	1.517186
C9	H31	1.091017
C11	H33	1.090794
C11	H32	1.090449
C11	H34	1.090008
C12	C13	1.499066
C12	H35	1.088754
C12	H36	1.090608
C13	C14	1.392889
C13	C15	1.393917
C14	H37	1.084089
C14	C16	1.387730
C15	H38	1.082128
C15	C17	1.387622
C16	H39	1.082741
C16	C18	1.388166
C17	H40	1.082801
C17	C18	1.388532
C18	H41	1.082564

Solvation input


CPCM Dielectric	-0.01868839Eh
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	-1113.73667441	Eh
Nuclear Repulsion	1514.76823518	Eh
Electronic Energy	-2628.50490959	Eh
One Electron Energy	-4530.18395879	Eh
Two Electron Energy	1901.67904920	Eh
Potential Energy	-2223.37748001	Eh
Kinetic Energy	1109.64080559	Eh
Virial Ratio	2.00369117
Dispersion correction	-0.020750149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.48366	-18.64607	0.83759
y	-8.58646	9.07768	0.49122
z	7.90797	-6.86047	1.04750
μ [Debye]			3.63051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73667441	Eh
Final Single Point Energy	-1113.75742456
CPCM Dielectric	-0.01868839	Eh
Nuclear Repulsion	1514.76823518	Eh
Dispersion correction	-0.020750149	Eh

Report data

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