octhilinone_CONF9_octanol

Title:	octhilinone_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380125
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_CONF9_octanol
S	-2.741595	0.160172	-1.228785
O	-0.805618	0.640300	1.967443
N	-1.911320	-0.282609	0.180604
C	1.480650	-1.777042	0.558118
C	0.612953	-1.704385	-0.693660
C	2.871813	-1.174042	0.386108
C	-0.753808	-2.361531	-0.539850
C	2.876395	0.327523	0.120088
C	-1.675884	-1.686227	0.469129
C	4.278944	0.922970	0.108131
C	4.290455	2.415845	-0.182542
C	-1.433655	0.769702	0.923909
C	-1.809758	2.011118	0.261805
C	-2.497013	1.818584	-0.873804
H	1.582421	-2.826649	0.853795
H	0.982709	-1.273001	1.391000
H	1.138103	-2.194904	-1.519213
H	0.480765	-0.664284	-1.006515
H	3.399496	-1.689635	-0.424223
H	3.450243	-1.372225	1.294421
H	-0.636318	-3.401555	-0.221617
H	-1.249984	-2.404474	-1.514265
H	2.269937	0.831274	0.881801
H	2.393459	0.542175	-0.838551
H	-1.258480	-1.725228	1.473967
H	-2.634602	-2.207598	0.508134
H	4.761448	0.736022	1.072738
H	4.886913	0.402449	-0.638894
H	3.853420	2.634990	-1.159055
H	3.718572	2.971400	0.563682
H	5.305326	2.817049	-0.181647
H	-1.549289	2.977833	0.665392
H	-2.890648	2.568159	-1.544840

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	1.694635
S1	C14	1.713523
O2	C12	1.224801
N3	C12	1.374054
N3	C9	1.452178
C4	H16	1.093478
C4	C6	1.525952
C4	H15	1.095197
C4	C5	1.524836
C5	H18	1.094149
C5	C7	1.524314
C5	H17	1.094500
C6	H20	1.094938
C6	H19	1.095866
C6	C8	1.524954
C7	H21	1.093950
C7	H22	1.094312
C7	C9	1.524565
C8	H24	1.094665
C8	C10	1.523760
C8	H23	1.096250
C9	H25	1.088782
C9	H26	1.092012
C10	H27	1.094635
C10	C11	1.520953
C10	H28	1.094813
C11	H31	1.091297
C11	H29	1.092063
C11	H30	1.092036
C12	C13	1.456348
C13	H32	1.079474
C13	C14	1.341267
C14	H33	1.080324

Solvation input


CPCM Dielectric	-0.01890460Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.86446015	Eh
Nuclear Repulsion	1036.06226527	Eh
Electronic Energy	-1994.92672542	Eh
One Electron Energy	-3366.97949579	Eh
Two Electron Energy	1372.05277037	Eh
Potential Energy	-1914.37558923	Eh
Kinetic Energy	955.51112908	Eh
Virial Ratio	2.00350946
Dispersion correction	-0.014131905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.35797	-27.31961	-0.96164
y	-3.31125	3.04681	-0.26444
z	-0.31713	-1.48552	-1.80265
μ [Debye]			5.23649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86446015	Eh
Final Single Point Energy	-958.87859206
CPCM Dielectric	-0.0189046	Eh
Nuclear Repulsion	1036.06226527	Eh
Dispersion correction	-0.014131905	Eh

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