cycloate_CONF11_octanol

Title:	cycloate_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368420
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
cycloate_CONF11_octanol
S	-1.646559	-1.114727	0.331147
O	-2.253344	1.166321	-0.819534
N	-0.045516	0.893829	-0.414358
C	1.070430	0.068604	0.043101
C	1.832747	-0.548167	-1.128827
C	2.002717	0.823256	0.989022
C	2.965587	-1.443232	-0.638225
C	3.122326	-0.091713	1.476801
C	3.896062	-0.699267	0.312415
C	0.243074	2.173676	-1.058894
C	-1.329797	0.496571	-0.388404
C	-0.044555	3.382003	-0.184752
C	-3.457855	-1.175482	0.211455
C	-3.927896	-2.510024	0.759097
H	0.655056	-0.753771	0.631284
H	2.245210	0.245840	-1.759919
H	1.138462	-1.118656	-1.751294
H	1.430162	1.207621	1.836675
H	2.445664	1.687227	0.483613
H	3.524802	-1.831420	-1.492615
H	2.543250	-2.314207	-0.125303
H	2.696641	-0.894603	2.088562
H	3.794388	0.468963	2.130454
H	4.670345	-1.373985	0.685811
H	4.415548	0.096148	-0.233323
H	1.293788	2.170651	-1.346031
H	-0.320745	2.242350	-1.990717
H	0.195240	4.295910	-0.730976
H	-1.094273	3.436241	0.102470
H	0.555399	3.372875	0.725581
H	-3.885178	-0.352589	0.783068
H	-3.755146	-1.060563	-0.830121
H	-5.015701	-2.560310	0.702775
H	-3.529295	-3.348358	0.186981
H	-3.646052	-2.645683	1.803706

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	C11	1.792867
S1	C13	1.816263
O2	C11	1.219581
N3	C11	1.344569
N3	C10	1.461752
N3	C4	1.461369
C4	H15	1.093067
C4	C6	1.527555
C4	C5	1.528054
C5	C7	1.524847
C5	H17	1.093140
C5	H16	1.094920
C6	C8	1.525982
C6	H19	1.094571
C6	H18	1.092736
C7	H21	1.095470
C7	H20	1.092426
C7	C9	1.524134
C8	H23	1.092377
C8	C9	1.524331
C8	H22	1.095487
C9	H24	1.092787
C9	H25	1.095619
C10	H27	1.091285
C10	C12	1.518851
C10	H26	1.089246
C12	H30	1.090291
C12	H29	1.089654
C12	H28	1.091370
C13	H32	1.089252
C13	H31	1.089265
C13	C14	1.517186
C14	H33	1.090422
C14	H35	1.090434
C14	H34	1.090414

Solvation input


CPCM Dielectric	-0.01628505Eh
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	-960.10947397	Eh
Nuclear Repulsion	1089.82596258	Eh
Electronic Energy	-2049.93543655	Eh
One Electron Energy	-3476.12168974	Eh
Two Electron Energy	1426.18625319	Eh
Potential Energy	-1916.79564729	Eh
Kinetic Energy	956.68617332	Eh
Virial Ratio	2.00357829
Dispersion correction	-0.015211076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.95927	-8.57418	1.38509
y	0.76857	-1.14962	-0.38105
z	1.91148	-1.59413	0.31735
μ [Debye]			3.73945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-960.10947397	Eh
Final Single Point Energy	-960.12468504
CPCM Dielectric	-0.01628505	Eh
Nuclear Repulsion	1089.82596258	Eh
Dispersion correction	-0.015211076	Eh

Report data

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