octhilinone_CONF697_water

Title:	octhilinone_CONF697_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379973
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_CONF697_water
S	-3.202428	-0.141069	0.702408
O	-1.108605	1.702544	-1.827224
N	-2.014184	0.081554	-0.486354
C	2.122272	-2.444050	0.938511
C	0.972918	-2.260173	-0.058955
C	3.421335	-1.733947	0.565430
C	0.021879	-1.117331	0.281609
C	3.333628	-0.217660	0.448894
C	-1.064141	-0.978239	-0.773757
C	4.682903	0.427538	0.157870
C	4.602278	1.942272	0.045334
C	-1.940584	1.352295	-0.992922
C	-2.987554	2.157722	-0.385708
C	-3.709630	1.484639	0.524032
H	2.343419	-3.509880	1.030520
H	1.799553	-2.121788	1.933890
H	0.385704	-3.181230	-0.108554
H	1.380261	-2.113539	-1.065243
H	3.788055	-2.143208	-0.382168
H	4.179502	-1.985380	1.314174
H	0.558430	-0.170374	0.370852
H	-0.434518	-1.310787	1.257425
H	2.924235	0.198969	1.375954
H	2.634316	0.059161	-0.346290
H	-1.612959	-1.914902	-0.888705
H	-0.626780	-0.752390	-1.746000
H	5.392347	0.156186	0.945497
H	5.087682	0.013356	-0.770701
H	3.921839	2.244493	-0.752885
H	4.239010	2.389555	0.972445
H	5.577124	2.381132	-0.170762
H	-3.145716	3.192105	-0.649102
H	-4.536125	1.851687	1.114168

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	1.695476
S1	C14	1.712308
O2	C12	1.229196
N3	C12	1.369967
N3	C9	1.452014
C4	H15	1.092413
C4	H16	1.094888
C4	C6	1.526761
C4	C5	1.532894
C5	H18	1.095466
C5	C7	1.525302
C5	H17	1.093447
C6	H19	1.095409
C6	C8	1.523286
C6	H20	1.094830
C7	H21	1.092053
C7	H22	1.094505
C7	C9	1.520718
C8	H24	1.094525
C8	C10	1.523653
C8	H23	1.095729
C9	H26	1.089747
C9	H25	1.091674
C10	H27	1.094212
C10	C11	1.521047
C10	H28	1.094366
C11	H31	1.090697
C11	H29	1.091553
C11	H30	1.091586
C12	C13	1.453811
C13	C14	1.342409
C13	H32	1.079046
C14	H33	1.079851

Solvation input


CPCM Dielectric	-0.02602521Eh
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	-958.85379642	Eh
Nuclear Repulsion	995.31382065	Eh
Electronic Energy	-1954.16761706	Eh
One Electron Energy	-3285.20146026	Eh
Two Electron Energy	1331.03384319	Eh
Potential Energy	-1914.37484485	Eh
Kinetic Energy	955.52104843	Eh
Virial Ratio	2.00348789
Dispersion correction	-0.012412635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.90480	-33.06630	-1.16149
y	-6.30774	5.18142	-1.12632
z	3.26005	-1.62798	1.63207
μ [Debye]			5.84134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85379642	Eh
Final Single Point Energy	-958.86620905
CPCM Dielectric	-0.02602521	Eh
Nuclear Repulsion	995.31382065	Eh
Dispersion correction	-0.012412635	Eh

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