octhilinone_CONF68_water

Title:	octhilinone_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379975
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_CONF68_water
S	-2.159475	0.302909	1.076485
O	-0.983437	0.325193	-2.502207
N	-1.853464	-0.306072	-0.474585
C	1.139024	-1.208311	0.441962
C	0.484899	-2.372677	-0.295992
C	2.634995	-1.113008	0.167414
C	-0.991013	-2.608512	0.023192
C	3.318155	0.064343	0.856918
C	-1.984337	-1.731673	-0.726318
C	2.874540	1.431237	0.346462
C	3.653485	2.573770	0.980058
C	-1.301548	0.597934	-1.346215
C	-1.177973	1.880182	-0.672628
C	-1.586952	1.845278	0.605776
H	0.976930	-1.325396	1.518821
H	0.664114	-0.265270	0.168398
H	1.034039	-3.284299	-0.042460
H	0.608679	-2.241503	-1.376203
H	2.802442	-1.042570	-0.913212
H	3.114239	-2.043783	0.486860
H	-1.157571	-2.532071	1.102549
H	-1.254807	-3.635356	-0.241307
H	4.400628	-0.025672	0.721412
H	3.144116	0.005972	1.937124
H	-3.004038	-2.035875	-0.483866
H	-1.867584	-1.863318	-1.801099
H	2.995575	1.464928	-0.741038
H	1.807154	1.577094	0.535107
H	4.721994	2.489089	0.772385
H	3.322049	3.542510	0.603709
H	3.531076	2.584365	2.064920
H	-0.782621	2.755073	-1.165479
H	-1.599344	2.656351	1.318877

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	1.694202
S1	C14	1.711214
O2	C12	1.229593
N3	C12	1.371706
N3	C9	1.453560
C4	H16	1.090735
C4	C6	1.523938
C4	H15	1.095266
C4	C5	1.525845
C5	C7	1.528337
C5	H18	1.095164
C5	H17	1.094024
C6	C8	1.525870
C6	H20	1.094560
C6	H19	1.095789
C7	H21	1.094804
C7	H22	1.092683
C7	C9	1.522270
C8	C10	1.525044
C8	H24	1.095692
C8	H23	1.094629
C9	H26	1.089089
C9	H25	1.091381
C10	H27	1.094733
C10	H28	1.093697
C10	C11	1.521046
C11	H30	1.090846
C11	H29	1.091792
C11	H31	1.091797
C12	C13	1.453668
C13	C14	1.342683
C13	H32	1.079185
C14	H33	1.080049

Solvation input


CPCM Dielectric	-0.02589907Eh
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	-958.85444936	Eh
Nuclear Repulsion	1059.10891175	Eh
Electronic Energy	-2017.96336111	Eh
One Electron Energy	-3412.85719589	Eh
Two Electron Energy	1394.89383478	Eh
Potential Energy	-1914.37467037	Eh
Kinetic Energy	955.52022101	Eh
Virial Ratio	2.00348944
Dispersion correction	-0.015273439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.24895	-22.78590	-0.53695
y	-2.99935	2.92632	-0.07303
z	4.37714	-2.16095	2.21619
μ [Debye]			5.79907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85444936	Eh
Final Single Point Energy	-958.8697228
CPCM Dielectric	-0.02589907	Eh
Nuclear Repulsion	1059.10891175	Eh
Dispersion correction	-0.015273439	Eh

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