octhilinone_CONF224_water

Title:	octhilinone_CONF224_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380073
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_CONF224_water
S	-2.048006	1.455373	-1.098492
O	-3.548907	-1.480378	0.713460
N	-2.316265	-0.166329	-0.694971
C	1.988757	-1.112331	0.364681
C	0.752125	-0.601831	-0.364083
C	3.095612	-0.070738	0.464713
C	-0.330326	-1.665019	-0.490115
C	4.316273	-0.573413	1.226000
C	-1.542172	-1.238551	-1.302847
C	5.425613	0.461549	1.388769
C	6.061175	0.900177	0.077106
C	-3.250146	-0.366107	0.285686
C	-3.790708	0.921011	0.686670
C	-3.235498	1.952044	0.028866
H	2.372321	-1.999941	-0.149904
H	1.705449	-1.442965	1.369740
H	1.037373	-0.254016	-1.363025
H	0.365003	0.273322	0.166543
H	2.707183	0.826991	0.958721
H	3.381511	0.238754	-0.545323
H	-0.653573	-1.994376	0.501004
H	0.085161	-2.547378	-0.985524
H	4.720680	-1.458453	0.722047
H	3.998384	-0.910425	2.217796
H	-2.218620	-2.081248	-1.444927
H	-1.240088	-0.914992	-2.300277
H	5.030699	1.336342	1.914642
H	6.201805	0.046329	2.037187
H	5.351993	1.412695	-0.573880
H	6.890881	1.586696	0.251179
H	6.454915	0.044534	-0.475449
H	-4.556716	1.016782	1.440683
H	-3.456340	3.003391	0.140109

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	1.692545
S1	C14	1.711068
O2	C12	1.230386
N3	C12	1.368844
N3	C9	1.455470
C4	C6	1.523171
C4	H15	1.095340
C4	H16	1.095320
C4	C5	1.523472
C5	H17	1.095549
C5	C7	1.522482
C5	H18	1.094221
C6	C8	1.523894
C6	H19	1.095828
C6	H20	1.094393
C7	H21	1.093289
C7	H22	1.093900
C7	C9	1.520190
C8	H23	1.095815
C8	H24	1.094664
C8	C10	1.525869
C9	H26	1.091243
C9	H25	1.089911
C10	H28	1.093310
C10	H27	1.094423
C10	C11	1.522102
C11	H30	1.090881
C11	H29	1.090595
C11	H31	1.092004
C12	C13	1.452470
C13	H32	1.079109
C13	C14	1.343128
C14	H33	1.080036

Solvation input


CPCM Dielectric	-0.02647025Eh
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	-958.85663252	Eh
Nuclear Repulsion	984.43400291	Eh
Electronic Energy	-1943.29063543	Eh
One Electron Energy	-3263.25392640	Eh
Two Electron Energy	1319.96329097	Eh
Potential Energy	-1914.38004168	Eh
Kinetic Energy	955.52340916	Eh
Virial Ratio	2.00348837
Dispersion correction	-0.012319328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.01267	-35.01168	1.00099
y	-3.65209	5.44730	1.79521
z	3.78127	-4.76790	-0.98663
μ [Debye]			5.79519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85663252	Eh
Final Single Point Energy	-958.86895185
CPCM Dielectric	-0.02647025	Eh
Nuclear Repulsion	984.43400291	Eh
Dispersion correction	-0.012319328	Eh

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