octhilinone_CONF105_water

Title:	octhilinone_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380119
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_CONF105_water
S	-1.625302	0.564465	1.216172
O	-2.112202	0.338296	-2.512804
N	-1.850825	-0.177196	-0.292939
C	2.202212	-1.971173	-0.536819
C	0.800945	-1.488669	-0.905672
C	2.634613	-1.667872	0.898521
C	-0.300819	-2.103075	-0.053861
C	2.512746	-0.204917	1.317072
C	-1.696977	-1.618377	-0.416007
C	3.317413	0.766316	0.462496
C	3.201311	2.202032	0.951598
C	-1.979112	0.693668	-1.343661
C	-1.939323	2.053927	-0.831402
C	-1.749941	2.112443	0.495957
H	2.916092	-1.526584	-1.235299
H	2.264392	-3.051769	-0.697834
H	0.611259	-1.725478	-1.956677
H	0.763428	-0.397076	-0.834628
H	3.673936	-1.988417	1.019849
H	2.055233	-2.280771	1.594962
H	-0.115941	-1.919290	1.008561
H	-0.298297	-3.190017	-0.172405
H	2.838039	-0.113080	2.358257
H	1.460125	0.098999	1.311107
H	-2.445059	-2.109868	0.208171
H	-1.934005	-1.863902	-1.450413
H	4.368784	0.462093	0.459447
H	2.984638	0.716337	-0.578061
H	3.557456	2.302495	1.978536
H	3.783508	2.886234	0.333115
H	2.164016	2.542370	0.930252
H	-2.044043	2.915153	-1.472812
H	-1.680638	2.993731	1.116095

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	1.696566
S1	C14	1.711865
O2	C12	1.229186
N3	C12	1.370722
N3	C9	1.454585
C4	C5	1.527224
C4	C6	1.529432
C4	H16	1.094294
C4	H15	1.093233
C5	H17	1.093924
C5	H18	1.094546
C5	C7	1.522157
C6	H19	1.094377
C6	C8	1.526523
C6	H20	1.093781
C7	H22	1.093390
C7	H21	1.093937
C7	C9	1.521624
C8	H24	1.095633
C8	H23	1.094676
C8	C10	1.523510
C9	H26	1.089248
C9	H25	1.091232
C10	C11	1.521177
C10	H28	1.093616
C10	H27	1.094505
C11	H29	1.091574
C11	H31	1.091910
C11	H30	1.090691
C12	C13	1.454062
C13	C14	1.342077
C13	H32	1.078927
C14	H33	1.079835

Solvation input


CPCM Dielectric	-0.02607485Eh
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	-958.85483328	Eh
Nuclear Repulsion	1057.28648191	Eh
Electronic Energy	-2016.14131519	Eh
One Electron Energy	-3408.92503107	Eh
Two Electron Energy	1392.78371588	Eh
Potential Energy	-1914.37540077	Eh
Kinetic Energy	955.52056749	Eh
Virial Ratio	2.00348948
Dispersion correction	-0.015193223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.60391	-23.09335	0.51056
y	-5.02138	5.13048	0.10910
z	3.67941	-1.46679	2.21262
μ [Debye]			5.77846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85483328	Eh
Final Single Point Energy	-958.8700265
CPCM Dielectric	-0.02607485	Eh
Nuclear Repulsion	1057.28648191	Eh
Dispersion correction	-0.015193223	Eh

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