octhilinone_CONF525_water

Title:	octhilinone_CONF525_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380001
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_CONF525_water
S	-1.406219	1.553660	0.648586
O	-3.349427	-0.861803	-1.489428
N	-1.785853	0.087240	-0.111248
C	1.866118	-2.403339	0.285585
C	1.262319	-2.030696	-1.069099
C	2.580450	-1.266249	1.011768
C	0.318258	-0.832054	-1.049725
C	3.748895	-0.670520	0.235178
C	-0.841494	-1.014977	-0.081450
C	4.530082	0.386981	1.010050
C	3.717044	1.628362	1.350474
C	-2.946386	0.101116	-0.839967
C	-3.572142	1.405138	-0.694480
C	-2.853873	2.254137	0.057358
H	2.568800	-3.227773	0.133028
H	1.084407	-2.802546	0.938509
H	0.727017	-2.899280	-1.463361
H	2.060891	-1.824224	-1.785821
H	2.949051	-1.644737	1.970515
H	1.860671	-0.481401	1.265515
H	-0.082946	-0.676867	-2.054169
H	0.869672	0.079532	-0.797789
H	3.392490	-0.231174	-0.702356
H	4.430433	-1.478446	-0.050360
H	-0.491984	-1.133318	0.945312
H	-1.402386	-1.918308	-0.321171
H	4.925504	-0.054918	1.929935
H	5.400851	0.684698	0.419914
H	4.331821	2.377102	1.851879
H	3.307228	2.090531	0.449757
H	2.880371	1.404268	2.013415
H	-4.516289	1.645763	-1.158758
H	-3.092187	3.275872	0.314104

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	1.694656
S1	C14	1.713453
O2	C12	1.229412
N3	C12	1.370424
N3	C9	1.451752
C4	C5	1.529250
C4	C6	1.526626
C4	H15	1.093950
C4	H16	1.093960
C5	H18	1.092721
C5	C7	1.525899
C5	H17	1.093814
C6	H19	1.094676
C6	H20	1.094740
C6	C8	1.524221
C7	H22	1.094769
C7	H21	1.092683
C7	C9	1.521855
C8	H23	1.094997
C8	H24	1.094884
C8	C10	1.526102
C9	H26	1.089988
C9	H25	1.091055
C10	C11	1.522480
C10	H28	1.093222
C10	H27	1.094450
C11	H29	1.090857
C11	H31	1.090748
C11	H30	1.092172
C12	C13	1.453689
C13	H32	1.079291
C13	C14	1.342375
C14	H33	1.080118

Solvation input


CPCM Dielectric	-0.02566494Eh
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	-958.85402666	Eh
Nuclear Repulsion	1019.42293121	Eh
Electronic Energy	-1978.27695787	Eh
One Electron Energy	-3333.01171746	Eh
Two Electron Energy	1354.73475959	Eh
Potential Energy	-1914.36632639	Eh
Kinetic Energy	955.51229972	Eh
Virial Ratio	2.00349731
Dispersion correction	-0.013779082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.12496	-27.84822	1.27674
y	-6.53819	7.97992	1.44173
z	3.45484	-2.27030	1.18454
μ [Debye]			5.74681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85402666	Eh
Final Single Point Energy	-958.86780575
CPCM Dielectric	-0.02566494	Eh
Nuclear Repulsion	1019.42293121	Eh
Dispersion correction	-0.013779082	Eh

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