octhilinone_CONF36_water

Title:	octhilinone_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380040
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_CONF36_water
S	-1.392381	0.765109	1.124763
O	-2.392020	0.007320	-2.427423
N	-1.848090	-0.180455	-0.206512
C	2.047506	-2.185265	-0.651925
C	0.602838	-1.812873	-0.978560
C	2.656982	-1.437455	0.533746
C	-0.380801	-2.151735	0.133535
C	2.620410	0.079746	0.397437
C	-1.788890	-1.630424	-0.113116
C	3.326240	0.804682	1.535747
C	3.233023	2.317792	1.409078
C	-2.083449	0.527675	-1.357463
C	-1.915465	1.944386	-1.076686
C	-1.546018	2.191308	0.189372
H	2.662101	-1.998494	-1.537589
H	2.109198	-3.261724	-0.464498
H	0.297909	-2.334841	-1.889961
H	0.551277	-0.746708	-1.217139
H	3.696349	-1.761245	0.646708
H	2.158351	-1.728426	1.463736
H	-0.022268	-1.777356	1.097167
H	-0.450523	-3.236594	0.247943
H	1.582669	0.426094	0.357750
H	3.074036	0.372135	-0.556530
H	-2.463086	-1.963154	0.677516
H	-2.186957	-2.016071	-1.050613
H	2.890153	0.491645	2.489427
H	4.376996	0.501071	1.568406
H	3.740572	2.824867	2.230701
H	3.684462	2.667378	0.478510
H	2.192620	2.649670	1.411682
H	-2.068688	2.702639	-1.829354
H	-1.356753	3.150089	0.649554

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	1.695304
S1	C14	1.712485
O2	C12	1.229146
N3	C12	1.371689
N3	C9	1.454179
C4	C5	1.527230
C4	H15	1.094080
C4	H16	1.094394
C4	C6	1.528560
C5	C7	1.522868
C5	H17	1.093656
C5	H18	1.093749
C6	C8	1.523751
C6	H19	1.094479
C6	H20	1.094613
C7	H22	1.093101
C7	H21	1.094208
C7	C9	1.521616
C8	H23	1.094732
C8	H24	1.096048
C8	C10	1.522983
C9	H26	1.089074
C9	H25	1.091031
C10	H27	1.094381
C10	H28	1.094228
C10	C11	1.521261
C11	H30	1.091771
C11	H31	1.092057
C11	H29	1.090777
C12	C13	1.454003
C13	C14	1.341777
C13	H32	1.079321
C14	H33	1.080208

Solvation input


CPCM Dielectric	-0.02616417Eh
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	-958.85540622	Eh
Nuclear Repulsion	1052.35921311	Eh
Electronic Energy	-2011.21461933	Eh
One Electron Energy	-3399.03221321	Eh
Two Electron Energy	1387.81759387	Eh
Potential Energy	-1914.37665437	Eh
Kinetic Energy	955.52124815	Eh
Virial Ratio	2.00348936
Dispersion correction	-0.014880097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.18334	-22.37939	0.80395
y	-4.81723	5.23127	0.41403
z	4.45909	-2.35617	2.10291
μ [Debye]			5.81844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85540622	Eh
Final Single Point Energy	-958.87028632
CPCM Dielectric	-0.02616417	Eh
Nuclear Repulsion	1052.35921311	Eh
Dispersion correction	-0.014880097	Eh

Report data

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