octhilinone_CONF52_water

Title:	octhilinone_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380003
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF52_water
S	-1.226970	1.372949	-0.361271
O	-3.943260	-1.217458	-0.621735
N	-1.964779	-0.084918	-0.805581
C	1.601326	-0.980903	-0.090978
C	0.359899	-1.621662	0.517472
C	2.585927	-0.485512	0.959590
C	-0.630586	-2.170590	-0.503883
C	3.820493	0.172724	0.358397
C	-1.213771	-1.143685	-1.463979
C	4.810991	0.667074	1.404388
C	6.039390	1.321915	0.791724
C	-3.266910	-0.213103	-0.403297
C	-3.667663	1.003152	0.281881
C	-2.678982	1.908480	0.367175
H	1.324320	-0.137323	-0.732617
H	2.097798	-1.703165	-0.747993
H	-0.137673	-0.904101	1.177480
H	0.670147	-2.446742	1.165127
H	2.892149	-1.323567	1.594955
H	2.079469	0.227066	1.619892
H	-1.449151	-2.675680	0.013817
H	-0.138762	-2.931945	-1.116164
H	3.511821	1.013560	-0.272604
H	4.322761	-0.536838	-0.308264
H	-1.892502	-1.631307	-2.163371
H	-0.436511	-0.680324	-2.072092
H	4.310636	1.377308	2.069645
H	5.120514	-0.172013	2.034905
H	6.578841	0.626145	0.146100
H	5.766623	2.187285	0.184605
H	6.735898	1.665408	1.557732
H	-4.662478	1.143645	0.675699
H	-2.714059	2.886160	0.824677

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	N3	1.693266
S1	C14	1.710487
O2	C12	1.230404
N3	C12	1.368871
N3	C9	1.455503
C4	H16	1.095361
C4	H15	1.095473
C4	C6	1.522677
C4	C5	1.523786
C5	H18	1.093832
C5	C7	1.524975
C5	H17	1.094569
C6	H20	1.095566
C6	C8	1.522781
C6	H19	1.095352
C7	H21	1.092327
C7	C9	1.521980
C7	H22	1.093819
C8	H24	1.095531
C8	H23	1.095649
C8	C10	1.523012
C9	H26	1.090247
C9	H25	1.089771
C10	C11	1.520900
C10	H27	1.094237
C10	H28	1.094268
C11	H31	1.090816
C11	H30	1.091724
C11	H29	1.091757
C12	C13	1.452359
C13	H32	1.079114
C13	C14	1.343274
C14	H33	1.079998

Solvation input


CPCM Dielectric	-0.02648135Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.85683234	Eh
Nuclear Repulsion	1007.28835489	Eh
Electronic Energy	-1966.14518723	Eh
One Electron Energy	-3308.77734371	Eh
Two Electron Energy	1342.63215648	Eh
Potential Energy	-1914.38301310	Eh
Kinetic Energy	955.52618076	Eh
Virial Ratio	2.00348567
Dispersion correction	-0.013042478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.05317	-30.34633	1.70684
y	-3.89134	5.39915	1.50781
z	5.33823	-5.03086	0.30738
μ [Debye]			5.84131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85683234	Eh
Final Single Point Energy	-958.86987482
CPCM Dielectric	-0.02648135	Eh
Nuclear Repulsion	1007.28835489	Eh
Dispersion correction	-0.013042478	Eh

Report data

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