octhilinone_CONF359_water

Title:	octhilinone_CONF359_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380041
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_CONF359_water
S	-1.906715	1.670748	-1.030237
O	-3.706983	-1.234698	0.551630
N	-2.209949	0.059150	-0.605567
C	2.271409	-1.981859	0.467598
C	0.992760	-2.005434	-0.364128
C	3.179803	-0.789213	0.190007
C	0.017181	-0.882858	-0.033073
C	4.479618	-0.846384	0.983797
C	-1.228069	-0.969112	-0.901682
C	5.458109	0.281517	0.669090
C	4.947112	1.667153	1.037566
C	-3.351659	-0.136621	0.127036
C	-4.026842	1.140175	0.287412
C	-3.361379	2.162626	-0.273179
H	2.830116	-2.902207	0.271857
H	2.013613	-2.005984	1.531976
H	0.488584	-2.964822	-0.214287
H	1.253013	-1.962235	-1.427161
H	2.651849	0.141246	0.415822
H	3.411318	-0.755401	-0.880853
H	0.495180	0.090052	-0.177514
H	-0.270193	-0.939823	1.020729
H	4.971780	-1.804560	0.788212
H	4.250789	-0.837678	2.055378
H	-1.729362	-1.926217	-0.760382
H	-0.963945	-0.906912	-1.959592
H	6.393977	0.095025	1.202804
H	5.708361	0.255652	-0.396154
H	4.063122	1.946720	0.462887
H	4.681665	1.720939	2.095503
H	5.705638	2.428731	0.851501
H	-4.963790	1.234756	0.814332
H	-3.643275	3.205045	-0.292158

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	1.712054
S1	N3	1.693973
O2	C12	1.229759
N3	C12	1.370597
N3	C9	1.452272
C4	C6	1.524677
C4	H15	1.094307
C4	H16	1.095418
C4	C5	1.525538
C5	H18	1.095279
C5	H17	1.094107
C5	C7	1.523656
C6	H20	1.096122
C6	C8	1.524103
C6	H19	1.093381
C7	H22	1.093768
C7	C9	1.520713
C7	H21	1.093572
C8	H23	1.094796
C8	H24	1.095776
C8	C10	1.525990
C9	H26	1.092156
C9	H25	1.089638
C10	H27	1.093380
C10	C11	1.522130
C10	H28	1.094550
C11	H31	1.090863
C11	H30	1.092056
C11	H29	1.090803
C12	C13	1.453204
C13	C14	1.342576
C13	H32	1.079102
C14	H33	1.080029

Solvation input


CPCM Dielectric	-0.02632964Eh
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	-958.85619550	Eh
Nuclear Repulsion	978.53897309	Eh
Electronic Energy	-1937.39516859	Eh
One Electron Energy	-3251.33349042	Eh
Two Electron Energy	1313.93832183	Eh
Potential Energy	-1914.37542705	Eh
Kinetic Energy	955.51923155	Eh
Virial Ratio	2.00349230
Dispersion correction	-0.011924421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.11993	-33.92523	1.19470
y	-5.61987	7.37567	1.75580
z	5.18123	-6.04749	-0.86626
μ [Debye]			5.82983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8561955	Eh
Final Single Point Energy	-958.86811992
CPCM Dielectric	-0.02632964	Eh
Nuclear Repulsion	978.53897309	Eh
Dispersion correction	-0.011924421	Eh

Report data

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