octhilinone_CONF213_water

Title:	octhilinone_CONF213_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380078
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_CONF213_water
S	-0.962611	1.002429	-1.378437
O	-3.209946	-0.515521	1.236759
N	-1.838214	-0.207863	-0.576212
C	1.819759	-2.115904	0.767851
C	0.303104	-1.978080	0.654611
C	2.619014	-0.947826	0.188901
C	-0.205117	-2.059508	-0.780196
C	2.377039	0.381351	0.895808
C	-1.645941	-1.600951	-0.947849
C	3.153755	1.552539	0.301055
C	4.665970	1.422980	0.414121
C	-2.547016	0.226420	0.514614
C	-2.372193	1.663769	0.643323
C	-1.557097	2.181421	-0.288806
H	2.132272	-3.041380	0.274072
H	2.086287	-2.233598	1.822503
H	-0.009285	-1.036848	1.115034
H	-0.176602	-2.765378	1.242399
H	2.402144	-0.830657	-0.878250
H	3.680216	-1.205190	0.245538
H	-0.146167	-3.091268	-1.135411
H	0.435248	-1.481849	-1.453281
H	2.629710	0.278736	1.957317
H	1.312392	0.629367	0.860057
H	-2.314919	-2.183028	-0.315491
H	-1.975955	-1.744551	-1.977992
H	2.872694	1.672345	-0.750063
H	2.838522	2.471832	0.801931
H	5.051092	0.574276	-0.152385
H	5.167277	2.315244	0.036367
H	4.973673	1.290459	1.453602
H	-2.851982	2.234818	1.423288
H	-1.263255	3.213231	-0.413107

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	C14	1.711938
S1	N3	1.695598
O2	C12	1.229409
N3	C12	1.371460
N3	C9	1.454571
C4	H16	1.094157
C4	C6	1.529182
C4	H15	1.094526
C4	C5	1.527109
C5	H17	1.093386
C5	H18	1.093367
C5	C7	1.524333
C6	H20	1.093432
C6	H19	1.095250
C6	C8	1.524789
C7	H22	1.093984
C7	H21	1.092786
C7	C9	1.521301
C8	H23	1.095981
C8	H24	1.093738
C8	C10	1.526008
C9	H25	1.089138
C9	H26	1.091203
C10	C11	1.521960
C10	H27	1.094622
C10	H28	1.093320
C11	H29	1.090663
C11	H31	1.092137
C11	H30	1.090936
C12	C13	1.453651
C13	C14	1.342091
C13	H32	1.079185
C14	H33	1.080012

Solvation input


CPCM Dielectric	-0.02622604Eh
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	-958.85378337	Eh
Nuclear Repulsion	1052.14534394	Eh
Electronic Energy	-2010.99912731	Eh
One Electron Energy	-3398.59356690	Eh
Two Electron Energy	1387.59443959	Eh
Potential Energy	-1914.37426171	Eh
Kinetic Energy	955.52047834	Eh
Virial Ratio	2.00348847
Dispersion correction	-0.015063504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.27926	-23.76675	1.51251
y	-4.72520	5.63035	0.90516
z	3.94587	-5.41960	-1.47373
μ [Debye]			5.83999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85378337	Eh
Final Single Point Energy	-958.86884687
CPCM Dielectric	-0.02622604	Eh
Nuclear Repulsion	1052.14534394	Eh
Dispersion correction	-0.015063504	Eh

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