octhilinone_CONF636_water

Title:	octhilinone_CONF636_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379977
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_CONF636_water
S	-2.560902	0.587291	1.074651
O	-2.117483	-0.011073	-2.618883
N	-2.265841	-0.289562	-0.346651
C	2.062963	-1.145275	0.232328
C	0.678079	-0.955535	-0.374583
C	3.145577	-0.364423	-0.506464
C	-0.388393	-1.763471	0.350930
C	4.552871	-0.504981	0.087149
C	-1.776575	-1.655078	-0.262754
C	4.955186	0.594713	1.067788
C	4.074607	0.716237	2.302650
C	-2.341345	0.447704	-1.500835
C	-2.729427	1.807273	-1.161198
C	-2.867145	2.002346	0.159421
H	2.321645	-2.209363	0.218033
H	2.034808	-0.857226	1.286924
H	0.697271	-1.241247	-1.431451
H	0.421401	0.108685	-0.349849
H	2.869972	0.695406	-0.549531
H	3.155810	-0.707870	-1.544873
H	-0.422629	-1.471436	1.405389
H	-0.121029	-2.823430	0.342255
H	5.285102	-0.507131	-0.724108
H	4.649100	-1.481548	0.573936
H	-2.491273	-2.253076	0.304555
H	-1.776558	-2.043981	-1.279936
H	5.986939	0.416956	1.384028
H	4.964562	1.553068	0.539277
H	4.460996	1.477347	2.982256
H	3.053261	1.003003	2.048752
H	4.027470	-0.224106	2.855389
H	-2.877153	2.568690	-1.911679
H	-3.143592	2.914250	0.667593

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	1.712837
S1	N3	1.695887
O2	C12	1.229074
N3	C9	1.452947
N3	C12	1.371642
C4	H15	1.095173
C4	H16	1.093589
C4	C6	1.525646
C4	C5	1.523892
C5	H17	1.094975
C5	C7	1.522003
C5	H18	1.095016
C6	C8	1.533822
C6	H20	1.093780
C6	H19	1.095924
C7	H22	1.093193
C7	H21	1.094687
C7	C9	1.521646
C8	H23	1.092843
C8	H24	1.095402
C8	C10	1.527363
C9	H25	1.090979
C9	H26	1.088993
C10	H27	1.093673
C10	H28	1.094466
C10	C11	1.521536
C11	H31	1.091782
C11	H29	1.091077
C11	H30	1.090801
C12	C13	1.454094
C13	H32	1.079259
C13	C14	1.342034
C14	H33	1.079922

Solvation input


CPCM Dielectric	-0.02613226Eh
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	-958.85353049	Eh
Nuclear Repulsion	1006.51923879	Eh
Electronic Energy	-1965.37276929	Eh
One Electron Energy	-3307.56246963	Eh
Two Electron Energy	1342.18970034	Eh
Potential Energy	-1914.36970381	Eh
Kinetic Energy	955.51617332	Eh
Virial Ratio	2.00349273
Dispersion correction	-0.013174312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.23542	-31.29267	-0.05725
y	-4.75553	5.17763	0.42210
z	6.38162	-4.17548	2.20614
μ [Debye]			5.71112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85353049	Eh
Final Single Point Energy	-958.8667048
CPCM Dielectric	-0.02613226	Eh
Nuclear Repulsion	1006.51923879	Eh
Dispersion correction	-0.013174312	Eh

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