octhilinone_CONF242_water

Title:	octhilinone_CONF242_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380068
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_CONF242_water
S	-3.097311	-0.817793	0.397466
O	-1.341155	2.153524	-1.113981
N	-1.928203	0.399833	0.246016
C	1.545915	-0.136503	-0.859464
C	0.610085	-1.184444	-0.258324
C	2.739180	0.250817	0.010957
C	0.044268	-0.838076	1.113914
C	3.652901	-0.917689	0.362405
C	-0.797847	0.429682	1.159620
C	4.881454	-0.525786	1.179144
C	5.844717	0.400266	0.449601
C	-2.096372	1.222999	-0.837353
C	-3.290915	0.811676	-1.555992
C	-3.901005	-0.247927	-1.002714
H	0.981116	0.766288	-1.106001
H	1.916795	-0.520241	-1.814910
H	1.132980	-2.140637	-0.175705
H	-0.210986	-1.365266	-0.958809
H	2.394486	0.730009	0.934249
H	3.308547	1.016992	-0.522083
H	0.851222	-0.709211	1.840229
H	-0.543024	-1.683049	1.485366
H	3.975695	-1.414027	-0.560060
H	3.088237	-1.667248	0.924989
H	-0.208718	1.304619	0.889272
H	-1.162534	0.599701	2.174194
H	4.560287	-0.056090	2.114102
H	5.415114	-1.435266	1.467672
H	5.397146	1.369763	0.227866
H	6.738112	0.588651	1.046559
H	6.169944	-0.035351	-0.497616
H	-3.632949	1.321803	-2.443386
H	-4.799673	-0.744649	-1.337445

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	1.694805
S1	C14	1.712068
O2	C12	1.229940
N3	C12	1.370975
N3	C9	1.453708
C4	H15	1.093074
C4	H16	1.094387
C4	C6	1.526935
C4	C5	1.528178
C5	H18	1.094319
C5	C7	1.524191
C5	H17	1.092955
C6	H20	1.093314
C6	H19	1.095859
C6	C8	1.524404
C7	H21	1.093304
C7	H22	1.094015
C7	C9	1.522648
C8	C10	1.526431
C8	H24	1.094159
C8	H23	1.096125
C9	H25	1.088887
C9	H26	1.091450
C10	H27	1.094490
C10	H28	1.093250
C10	C11	1.522393
C11	H29	1.090601
C11	H30	1.090872
C11	H31	1.092133
C12	C13	1.453465
C13	H32	1.079206
C13	C14	1.342045
C14	H33	1.079992

Solvation input


CPCM Dielectric	-0.02525899Eh
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	-958.85373303	Eh
Nuclear Repulsion	1022.23532841	Eh
Electronic Energy	-1981.08906144	Eh
One Electron Energy	-3339.09205332	Eh
Two Electron Energy	1358.00299188	Eh
Potential Energy	-1914.37082905	Eh
Kinetic Energy	955.51709602	Eh
Virial Ratio	2.00349197
Dispersion correction	-0.014247751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.34611	-34.33068	-0.98456
y	-3.83904	1.92290	-1.91614
z	3.49871	-2.66815	0.83056
μ [Debye]			5.86862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85373303	Eh
Final Single Point Energy	-958.86798078
CPCM Dielectric	-0.02525899	Eh
Nuclear Repulsion	1022.23532841	Eh
Dispersion correction	-0.014247751	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License