octhilinone_CONF433_water

Title:	octhilinone_CONF433_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380024
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_CONF433_water
S	-2.286036	0.557110	1.045994
O	-1.954933	-0.177974	-2.634149
N	-2.004257	-0.364244	-0.348479
C	1.208497	-0.059431	-0.222857
C	0.986022	-1.561464	-0.081794
C	2.586377	0.301386	-0.777054
C	-0.324433	-1.988749	0.573512
C	3.779680	-0.097324	0.088215
C	-1.598643	-1.756095	-0.227085
C	3.777402	0.524391	1.479768
C	5.053786	0.231862	2.253659
C	-2.133689	0.323541	-1.525192
C	-2.503677	1.696728	-1.225786
C	-2.612245	1.937814	0.090358
H	1.052638	0.427582	0.744958
H	0.463744	0.369502	-0.895559
H	1.794810	-1.985582	0.519765
H	1.066326	-2.035071	-1.066020
H	2.621511	1.382972	-0.940389
H	2.698123	-0.154655	-1.765994
H	-0.412294	-1.535681	1.566371
H	-0.284026	-3.066196	0.751068
H	4.694258	0.204905	-0.432115
H	3.840240	-1.186563	0.178671
H	-2.419779	-2.317579	0.223435
H	-1.481761	-2.131148	-1.243764
H	3.644127	1.607382	1.391229
H	2.919378	0.159276	2.051393
H	5.031673	0.680185	3.247865
H	5.203816	-0.841827	2.381667
H	5.930444	0.625552	1.735705
H	-2.665766	2.432676	-1.997947
H	-2.872141	2.868364	0.572532

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	1.710554
S1	N3	1.694948
O2	C12	1.230145
N3	C9	1.454822
N3	C12	1.369107
C4	H15	1.094596
C4	C6	1.528357
C4	H16	1.091407
C4	C5	1.524958
C5	C7	1.526201
C5	H18	1.095195
C5	H17	1.093566
C6	H19	1.094414
C6	H20	1.094743
C6	C8	1.526968
C7	H22	1.092726
C7	H21	1.094879
C7	C9	1.522726
C8	H23	1.094778
C8	H24	1.094665
C8	C10	1.524124
C9	H25	1.092015
C9	H26	1.089937
C10	C11	1.521064
C10	H27	1.094747
C10	H28	1.093741
C11	H31	1.091695
C11	H29	1.090838
C11	H30	1.091652
C12	C13	1.453333
C13	H32	1.078946
C13	C14	1.342440
C14	H33	1.079797

Solvation input


CPCM Dielectric	-0.02628396Eh
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	-958.85270612	Eh
Nuclear Repulsion	1032.04402065	Eh
Electronic Energy	-1990.89672678	Eh
One Electron Energy	-3358.60816628	Eh
Two Electron Energy	1367.71143951	Eh
Potential Energy	-1914.37221345	Eh
Kinetic Energy	955.51950733	Eh
Virial Ratio	2.00348836
Dispersion correction	-0.014243213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.18380	-29.26785	-0.08404
y	-4.23928	4.71210	0.47282
z	6.62591	-4.36680	2.25911
μ [Debye]			5.87050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85270612	Eh
Final Single Point Energy	-958.86694934
CPCM Dielectric	-0.02628396	Eh
Nuclear Repulsion	1032.04402065	Eh
Dispersion correction	-0.014243213	Eh

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