octhilinone_CONF69_water

Title:	octhilinone_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379974
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_CONF69_water
S	-3.009596	-0.178148	1.002336
O	-1.874430	0.944109	-2.409892
N	-2.356838	-0.317732	-0.555623
C	1.884743	-1.147463	0.502019
C	0.620875	-0.781721	-0.265812
C	2.967690	-0.079480	0.422134
C	-0.446921	-1.861887	-0.171453
C	4.220914	-0.447449	1.207741
C	-1.712122	-1.556181	-0.958569
C	5.296524	0.635067	1.217091
C	5.883760	0.936800	-0.154661
C	-2.344380	0.848115	-1.278111
C	-2.972771	1.893894	-0.486842
C	-3.356545	1.476685	0.729616
H	2.280783	-2.094766	0.120506
H	1.629273	-1.327693	1.551821
H	0.867106	-0.603391	-1.317648
H	0.229773	0.165133	0.121030
H	2.570142	0.869354	0.799789
H	3.218982	0.094266	-0.628657
H	-0.696367	-2.047181	0.878515
H	-0.053816	-2.807250	-0.554851
H	4.643827	-1.374127	0.804051
H	3.936700	-0.671766	2.240644
H	-2.427220	-2.374535	-0.864139
H	-1.488730	-1.455179	-2.019661
H	4.881364	1.552402	1.646222
H	6.102024	0.326613	1.888652
H	5.136971	1.334510	-0.843139
H	6.684803	1.674351	-0.087601
H	6.304338	0.037907	-0.610603
H	-3.099954	2.899361	-0.858344
H	-3.840914	2.051781	1.505338

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	1.712665
S1	N3	1.694937
O2	C12	1.229226
N3	C9	1.453197
N3	C12	1.371621
C4	C6	1.523070
C4	H15	1.095346
C4	H16	1.095368
C4	C5	1.523382
C5	H17	1.094893
C5	C7	1.521792
C5	H18	1.095053
C6	H20	1.094302
C6	C8	1.524188
C6	H19	1.095880
C7	H22	1.093269
C7	H21	1.094984
C7	C9	1.521099
C8	H23	1.095698
C8	H24	1.094525
C8	C10	1.526062
C9	H26	1.089046
C9	H25	1.090865
C10	H28	1.093146
C10	H27	1.094539
C10	C11	1.522364
C11	H30	1.090939
C11	H29	1.090811
C11	H31	1.092144
C12	C13	1.454179
C13	C14	1.342057
C13	H32	1.079423
C14	H33	1.080321

Solvation input


CPCM Dielectric	-0.02624865Eh
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	-958.85710321	Eh
Nuclear Repulsion	991.39845133	Eh
Electronic Energy	-1950.25555454	Eh
One Electron Energy	-3277.37168672	Eh
Two Electron Energy	1327.11613218	Eh
Potential Energy	-1914.37606256	Eh
Kinetic Energy	955.51895935	Eh
Virial Ratio	2.00349354
Dispersion correction	-0.012536566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.78774	-35.32111	-0.53337
y	-3.51421	2.88971	-0.62450
z	3.57418	-1.42337	2.15080
μ [Debye]			5.85191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85710321	Eh
Final Single Point Energy	-958.86963978
CPCM Dielectric	-0.02624865	Eh
Nuclear Repulsion	991.39845133	Eh
Dispersion correction	-0.012536566	Eh

Report data

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