octhilinone_CONF471_water

Title:	octhilinone_CONF471_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380017
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_CONF471_water
S	-2.545881	0.241120	1.078806
O	-1.612050	0.104109	-2.567600
N	-2.052182	-0.452015	-0.385695
C	1.116958	0.177879	0.240330
C	0.963842	-1.251862	-0.271624
C	2.320039	0.911097	-0.350232
C	-0.224258	-2.026415	0.300114
C	3.681238	0.279415	-0.068561
C	-1.557218	-1.818323	-0.403819
C	4.019384	0.160784	1.412331
C	5.427679	-0.361391	1.651294
C	-1.982561	0.422376	-1.439340
C	-2.418609	1.733140	-0.986661
C	-2.732234	1.762515	0.318569
H	1.185883	0.160171	1.332515
H	0.226356	0.767942	0.014467
H	1.870821	-1.807850	-0.020712
H	0.909972	-1.249887	-1.365657
H	2.323841	1.937161	0.030513
H	2.185273	0.993334	-1.433397
H	-0.325512	-1.820261	1.370541
H	-0.023269	-3.097982	0.226153
H	4.449927	0.884897	-0.559393
H	3.744561	-0.708929	-0.534960
H	-2.315845	-2.467096	0.037601
H	-1.478474	-2.100884	-1.452875
H	3.906673	1.140078	1.888549
H	3.303424	-0.500559	1.908540
H	6.176119	0.295878	1.204554
H	5.651910	-0.438217	2.716053
H	5.562247	-1.353561	1.216148
H	-2.469165	2.584523	-1.647764
H	-3.081047	2.605574	0.896247

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	1.710944
S1	N3	1.693794
O2	C12	1.229448
N3	C9	1.453312
N3	C12	1.370976
C4	C5	1.526336
C4	C6	1.527670
C4	H15	1.094501
C4	H16	1.091953
C5	H17	1.093019
C5	H18	1.095360
C5	C7	1.529182
C6	C8	1.526834
C6	H20	1.094610
C6	H19	1.094435
C7	H22	1.092759
C7	H21	1.094790
C7	C9	1.521712
C8	H23	1.094718
C8	C10	1.523633
C8	H24	1.094697
C9	H25	1.091455
C9	H26	1.089293
C10	C11	1.520876
C10	H28	1.093708
C10	H27	1.094762
C11	H30	1.090822
C11	H31	1.091724
C11	H29	1.091669
C12	C13	1.453671
C13	H32	1.079104
C13	C14	1.342702
C14	H33	1.079875

Solvation input


CPCM Dielectric	-0.02576024Eh
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	-958.85311197	Eh
Nuclear Repulsion	1036.37623290	Eh
Electronic Energy	-1995.22934487	Eh
One Electron Energy	-3367.36827430	Eh
Two Electron Energy	1372.13892943	Eh
Potential Energy	-1914.37447035	Eh
Kinetic Energy	955.52135838	Eh
Virial Ratio	2.00348684
Dispersion correction	-0.014589212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.92890	-30.33869	-0.40978
y	-3.81904	3.96263	0.14359
z	5.49475	-3.25167	2.24309
μ [Debye]			5.80731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85311197	Eh
Final Single Point Energy	-958.86770118
CPCM Dielectric	-0.02576024	Eh
Nuclear Repulsion	1036.3762329	Eh
Dispersion correction	-0.014589212	Eh

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