octhilinone_CONF122_water

Title:	octhilinone_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380109
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_CONF122_water
S	-2.218724	0.469607	1.120667
O	-1.517878	0.424186	-2.581501
N	-1.984787	-0.196029	-0.422880
C	1.936265	-2.041752	0.424990
C	0.724932	-1.504183	-0.327718
C	3.272927	-1.489325	-0.064845
C	-0.569434	-2.160307	0.130684
C	3.394661	0.032677	-0.050331
C	-1.814689	-1.632071	-0.566844
C	3.174777	0.669558	1.316510
C	3.397725	2.174617	1.299797
C	-1.754021	0.724205	-1.413388
C	-1.847137	2.058397	-0.842282
C	-2.079052	2.051445	0.479504
H	1.958280	-3.132207	0.335467
H	1.813965	-1.834753	1.492756
H	0.854823	-1.660330	-1.404038
H	0.657754	-0.421486	-0.181828
H	3.451723	-1.845950	-1.083728
H	4.072524	-1.915991	0.548615
H	-0.676587	-2.048600	1.214549
H	-0.528412	-3.236324	-0.056961
H	2.694911	0.470779	-0.769291
H	4.392708	0.302500	-0.409632
H	-2.705667	-2.134887	-0.187850
H	-1.769779	-1.830533	-1.636680
H	2.159390	0.464288	1.667380
H	3.846809	0.206650	2.045819
H	3.236309	2.615420	2.284313
H	4.415042	2.422086	0.990904
H	2.715142	2.666928	0.604427
H	-1.727785	2.950135	-1.438065
H	-2.187333	2.902114	1.135841

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	1.697155
S1	C14	1.712545
O2	C12	1.228928
N3	C12	1.371565
N3	C9	1.453229
C4	H16	1.094500
C4	C6	1.527016
C4	H15	1.094345
C4	C5	1.524099
C5	H17	1.095317
C5	H18	1.094545
C5	C7	1.521846
C6	C8	1.526932
C6	H19	1.094199
C6	H20	1.094410
C7	H22	1.093026
C7	H21	1.094862
C7	C9	1.521919
C8	H24	1.094532
C8	H23	1.094754
C8	C10	1.523883
C9	H26	1.089015
C9	H25	1.091010
C10	C11	1.521574
C10	H27	1.093735
C10	H28	1.094442
C11	H29	1.090704
C11	H31	1.091709
C11	H30	1.091600
C12	C13	1.454270
C13	C14	1.341995
C13	H32	1.079073
C14	H33	1.079880

Solvation input


CPCM Dielectric	-0.02597364Eh
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	-958.85585638	Eh
Nuclear Repulsion	1037.90037217	Eh
Electronic Energy	-1996.75622856	Eh
One Electron Energy	-3370.32867492	Eh
Two Electron Energy	1373.57244636	Eh
Potential Energy	-1914.37444123	Eh
Kinetic Energy	955.51858485	Eh
Virial Ratio	2.00349263
Dispersion correction	-0.013958399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.23940	-25.45854	-0.21914
y	-4.80438	4.80269	-0.00168
z	4.88294	-2.61479	2.26815
μ [Debye]			5.79204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85585638	Eh
Final Single Point Energy	-958.86981478
CPCM Dielectric	-0.02597364	Eh
Nuclear Repulsion	1037.90037217	Eh
Dispersion correction	-0.013958399	Eh

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