octhilinone_CONF586_water

Title:	octhilinone_CONF586_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379987
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_CONF586_water
S	-1.421999	1.590259	-0.521375
O	-3.671386	-1.302584	0.338088
N	-1.872300	0.095634	0.139292
C	2.053322	-1.330190	-0.885989
C	0.567040	-1.408781	-1.228664
C	2.432452	-0.358284	0.225043
C	-0.343192	-1.862861	-0.084069
C	3.941474	-0.244431	0.406685
C	-0.904219	-0.761647	0.808563
C	4.346974	0.698437	1.532230
C	5.855705	0.811931	1.692303
C	-3.181705	-0.248134	-0.063632
C	-3.839465	0.821462	-0.794742
C	-3.016198	1.840443	-1.091513
H	2.597983	-1.053391	-1.794248
H	2.406966	-2.331102	-0.616330
H	0.456697	-2.115164	-2.054359
H	0.231814	-0.446750	-1.628512
H	1.988118	-0.677804	1.172940
H	2.018567	0.633086	0.007396
H	0.198661	-2.559535	0.562309
H	-1.187023	-2.428390	-0.484186
H	4.394386	0.094961	-0.531124
H	4.357323	-1.239005	0.601673
H	-0.117877	-0.125378	1.212166
H	-1.408285	-1.204332	1.667780
H	3.924223	1.689901	1.344068
H	3.904769	0.352490	2.471319
H	6.304563	-0.157352	1.917010
H	6.323327	1.186052	0.779698
H	6.123519	1.492877	2.501117
H	-4.884326	0.781142	-1.061483
H	-3.254945	2.748910	-1.624263

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	1.695039
S1	C14	1.711467
O2	C12	1.230053
N3	C12	1.368903
N3	C9	1.456034
C4	C5	1.527297
C4	C6	1.524051
C4	H16	1.095265
C4	H15	1.094627
C5	H18	1.094422
C5	H17	1.092211
C5	C7	1.531277
C6	C8	1.524173
C6	H19	1.094548
C6	H20	1.096123
C7	H22	1.091773
C7	C9	1.524538
C7	H21	1.093967
C8	H23	1.095355
C8	H24	1.095504
C8	C10	1.523247
C9	H26	1.090095
C9	H25	1.089067
C10	C11	1.521438
C10	H28	1.094126
C10	H27	1.094132
C11	H31	1.090684
C11	H30	1.091552
C11	H29	1.091548
C12	C13	1.452999
C13	H32	1.079125
C13	C14	1.343192
C14	H33	1.079877

Solvation input


CPCM Dielectric	-0.02602922Eh
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	-958.85306549	Eh
Nuclear Repulsion	1007.48724423	Eh
Electronic Energy	-1966.34030972	Eh
One Electron Energy	-3309.19538120	Eh
Two Electron Energy	1342.85507148	Eh
Potential Energy	-1914.36554327	Eh
Kinetic Energy	955.51247778	Eh
Virial Ratio	2.00349612
Dispersion correction	-0.013255428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.30197	-30.92610	1.37586
y	-5.22208	6.91305	1.69098
z	4.07861	-4.70420	-0.62559
μ [Debye]			5.76476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85306549	Eh
Final Single Point Energy	-958.86632092
CPCM Dielectric	-0.02602922	Eh
Nuclear Repulsion	1007.48724423	Eh
Dispersion correction	-0.013255428	Eh

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