octhilinone_CONF168_water

Title:	octhilinone_CONF168_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380096
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_CONF168_water
S	-3.043219	0.731671	1.047118
O	-2.808579	0.002543	-2.640219
N	-2.313910	0.556624	-0.471470
C	2.160241	-1.497702	0.479001
C	1.385152	-0.356573	-0.169040
C	3.662425	-1.461111	0.216182
C	-0.118246	-0.489141	0.032430
C	4.380925	-0.272526	0.843790
C	-0.871379	0.668314	-0.603667
C	5.891087	-0.318676	0.650515
C	6.605116	0.867723	1.279164
C	-3.169026	0.199262	-1.480938
C	-4.515831	0.113410	-0.942606
C	-4.573841	0.365175	0.374927
H	1.759368	-2.447843	0.112602
H	1.981093	-1.490598	1.559714
H	1.608076	-0.331312	-1.241282
H	1.718991	0.603873	0.235059
H	3.841255	-1.466097	-0.864800
H	4.108266	-2.384616	0.599058
H	-0.338486	-0.532649	1.103931
H	-0.470956	-1.429702	-0.399746
H	4.154515	-0.240195	1.915774
H	3.997667	0.663899	0.425921
H	-0.662468	0.717631	-1.671888
H	-0.550701	1.620576	-0.175988
H	6.282104	-1.247783	1.076608
H	6.119078	-0.357348	-0.419241
H	7.684398	0.812987	1.129957
H	6.262205	1.810736	0.848944
H	6.424975	0.914203	2.355003
H	-5.367755	-0.135696	-1.556320
H	-5.446070	0.363513	1.011739

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	1.711422
S1	N3	1.693707
O2	C12	1.229859
N3	C12	1.370386
N3	C9	1.452875
C4	H16	1.095484
C4	C6	1.525441
C4	H15	1.094402
C4	C5	1.524105
C5	H18	1.094167
C5	C7	1.522619
C5	H17	1.095462
C6	H19	1.095686
C6	H20	1.094637
C6	C8	1.524096
C7	H22	1.093543
C7	H21	1.094766
C7	C9	1.520372
C8	C10	1.523179
C8	H24	1.094711
C8	H23	1.096110
C9	H26	1.092038
C9	H25	1.089574
C10	C11	1.520717
C10	H27	1.094390
C10	H28	1.094465
C11	H29	1.090921
C11	H31	1.091806
C11	H30	1.091765
C12	C13	1.452947
C13	H32	1.079108
C13	C14	1.342626
C14	H33	1.079961

Solvation input


CPCM Dielectric	-0.02632095Eh
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	-958.85722624	Eh
Nuclear Repulsion	961.17049328	Eh
Electronic Energy	-1920.02771952	Eh
One Electron Energy	-3216.63071140	Eh
Two Electron Energy	1296.60299189	Eh
Potential Energy	-1914.37946188	Eh
Kinetic Energy	955.52223564	Eh
Virial Ratio	2.00349023
Dispersion correction	-0.011510394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.58316	-40.68987	-0.10671
y	-4.33420	4.63041	0.29621
z	5.68422	-3.42467	2.25955
μ [Debye]			5.79881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85722624	Eh
Final Single Point Energy	-958.86873663
CPCM Dielectric	-0.02632095	Eh
Nuclear Repulsion	961.17049328	Eh
Dispersion correction	-0.011510394	Eh

Report data

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