octhilinone_CONF142_water

Title:	octhilinone_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380102
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_CONF142_water
S	-2.693286	0.518947	1.087525
O	-2.520507	-0.326004	-2.579039
N	-2.307531	-0.380288	-0.295841
C	2.077552	0.199088	-0.203225
C	0.693534	-0.218233	-0.691794
C	3.075528	-0.949152	-0.095360
C	-0.016755	-1.182601	0.248571
C	4.498992	-0.503491	0.226720
C	-1.431716	-1.534669	-0.185008
C	4.660953	0.133896	1.602018
C	6.105331	0.497272	1.910903
C	-2.742907	0.167210	-1.475164
C	-3.488044	1.379727	-1.179204
C	-3.526864	1.668408	0.131007
H	1.972568	0.699836	0.764202
H	2.478976	0.951191	-0.889958
H	0.772629	-0.671550	-1.685473
H	0.086821	0.683858	-0.816063
H	3.081337	-1.499879	-1.041696
H	2.748771	-1.663018	0.667418
H	-0.028589	-0.770245	1.263312
H	0.529383	-2.126306	0.316604
H	4.842959	0.198657	-0.541030
H	5.164283	-1.370548	0.161613
H	-1.875555	-2.249610	0.509733
H	-1.424861	-2.009389	-1.165329
H	4.041825	1.031998	1.675411
H	4.285660	-0.556161	2.364519
H	6.203408	0.950092	2.898428
H	6.750265	-0.383334	1.887672
H	6.498523	1.209831	1.183148
H	-3.947908	1.976192	-1.952011
H	-4.009707	2.507207	0.610267

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	1.712028
S1	N3	1.694441
O2	C12	1.229334
N3	C9	1.453249
N3	C12	1.371171
C4	H16	1.094716
C4	H15	1.094388
C4	C6	1.525138
C4	C5	1.525897
C5	H17	1.095057
C5	H18	1.094217
C5	C7	1.522761
C6	H20	1.094626
C6	C8	1.525975
C6	H19	1.094936
C7	H21	1.095389
C7	H22	1.092463
C7	C9	1.521203
C8	H23	1.095794
C8	H24	1.094824
C8	C10	1.524447
C9	H26	1.089236
C9	H25	1.091237
C10	H28	1.094729
C10	C11	1.521079
C10	H27	1.093295
C11	H31	1.091773
C11	H29	1.090812
C11	H30	1.091763
C12	C13	1.453623
C13	H32	1.079109
C13	C14	1.342198
C14	H33	1.080005

Solvation input


CPCM Dielectric	-0.02626756Eh
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	-958.85598210	Eh
Nuclear Repulsion	994.30692290	Eh
Electronic Energy	-1953.16290500	Eh
One Electron Energy	-3283.05855467	Eh
Two Electron Energy	1329.89564967	Eh
Potential Energy	-1914.37825568	Eh
Kinetic Energy	955.52227358	Eh
Virial Ratio	2.00348889
Dispersion correction	-0.012853727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.96766	-35.96221	0.00545
y	-2.82721	3.42580	0.59859
z	5.82257	-3.62290	2.19968
μ [Debye]			5.79447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8559821	Eh
Final Single Point Energy	-958.86883582
CPCM Dielectric	-0.02626756	Eh
Nuclear Repulsion	994.3069229	Eh
Dispersion correction	-0.012853727	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License