octhilinone_CONF102_water

Title:	octhilinone_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380120
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_CONF102_water
S	-1.793331	0.469003	1.256491
O	-1.570135	0.486475	-2.503163
N	-1.807846	-0.164462	-0.316414
C	2.162568	-2.076017	-0.395168
C	0.794715	-1.636557	-0.908969
C	2.500704	-1.594912	1.017989
C	-0.373591	-2.177848	-0.096054
C	2.295033	-0.101419	1.259160
C	-1.722497	-1.604691	-0.507534
C	3.088561	0.811948	0.333541
C	2.812901	2.283597	0.602867
C	-1.628894	0.767485	-1.308018
C	-1.530843	2.084625	-0.700948
C	-1.594000	2.053328	0.639510
H	2.923697	-1.718784	-1.094001
H	2.229359	-3.167958	-0.420004
H	0.681995	-1.955910	-1.948629
H	0.761624	-0.543565	-0.929589
H	3.542148	-1.854593	1.231404
H	1.905025	-2.149369	1.748691
H	-0.219030	-1.995970	0.971684
H	-0.431208	-3.263828	-0.207917
H	2.565496	0.124449	2.295486
H	1.230455	0.145294	1.177953
H	-2.527846	-2.081261	0.053270
H	-1.921179	-1.791359	-1.562176
H	4.157591	0.607355	0.448162
H	2.849800	0.592626	-0.710959
H	3.070768	2.557338	1.627800
H	3.385109	2.929854	-0.064042
H	1.755032	2.516813	0.458098
H	-1.407870	2.982109	-1.287410
H	-1.546519	2.887096	1.324287

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	1.695735
S1	C14	1.711866
O2	C12	1.229142
N3	C12	1.372526
N3	C9	1.455359
C4	C5	1.525824
C4	C6	1.530624
C4	H16	1.094264
C4	H15	1.093298
C5	H17	1.093428
C5	H18	1.093687
C5	C7	1.522749
C6	H19	1.094343
C6	C8	1.526756
C6	H20	1.093701
C7	H22	1.093245
C7	H21	1.094090
C7	C9	1.522292
C8	H24	1.095805
C8	H23	1.094595
C8	C10	1.523383
C9	H26	1.089307
C9	H25	1.090966
C10	H27	1.094450
C10	H28	1.093659
C10	C11	1.521274
C11	H29	1.091750
C11	H31	1.092902
C11	H30	1.090797
C12	C13	1.453618
C13	C14	1.342310
C13	H32	1.079137
C14	H33	1.079974

Solvation input


CPCM Dielectric	-0.02586878Eh
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	-958.85447090	Eh
Nuclear Repulsion	1071.92076230	Eh
Electronic Energy	-2030.77523320	Eh
One Electron Energy	-3438.31758693	Eh
Two Electron Energy	1407.54235372	Eh
Potential Energy	-1914.37533251	Eh
Kinetic Energy	955.52086161	Eh
Virial Ratio	2.00348879
Dispersion correction	-0.016176448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.85302	-21.71388	0.13914
y	-4.94991	4.90736	-0.04255
z	2.99691	-0.73403	2.26289
μ [Debye]			5.76368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8544709	Eh
Final Single Point Energy	-958.87064735
CPCM Dielectric	-0.02586878	Eh
Nuclear Repulsion	1071.9207623	Eh
Dispersion correction	-0.016176448	Eh

Report data

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