octhilinone_CONF12_octanol

Title:	octhilinone_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380265
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_CONF12_octanol
S	-1.397924	0.499617	1.221593
O	-1.674112	0.410932	-2.534771
N	-1.656335	-0.168407	-0.316312
C	1.893340	-2.350480	-0.154122
C	0.573776	-2.192052	-0.908806
C	2.173249	-1.257101	0.877690
C	-0.663044	-2.419715	-0.036073
C	2.346665	0.135428	0.282492
C	-1.876177	-1.598342	-0.452361
C	2.588114	1.212885	1.331802
C	2.781848	2.592581	0.720896
C	-1.532796	0.718772	-1.357889
C	-1.216241	2.032143	-0.812155
C	-1.115686	2.039335	0.525463
H	2.715132	-2.370594	-0.876432
H	1.906837	-3.325467	0.343746
H	0.552111	-2.896044	-1.744278
H	0.541285	-1.201464	-1.368253
H	3.082970	-1.522841	1.425653
H	1.375405	-1.231642	1.627114
H	-0.442048	-2.211524	1.014875
H	-0.952575	-3.472649	-0.066469
H	1.461126	0.413556	-0.297683
H	3.181358	0.123712	-0.427895
H	-2.749101	-1.881294	0.139480
H	-2.128917	-1.774227	-1.497489
H	1.740203	1.235091	2.023673
H	3.464515	0.952766	1.933839
H	3.653923	2.616618	0.064330
H	1.915932	2.886108	0.123686
H	2.926929	3.356308	1.486453
H	-1.073993	2.897024	-1.441910
H	-0.895300	2.879253	1.167798

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	1.696521
S1	C14	1.713180
O2	C12	1.224658
N3	C12	1.373765
N3	C9	1.453119
C4	C5	1.528364
C4	H16	1.094831
C4	H15	1.094294
C4	C6	1.529203
C5	H18	1.092434
C5	H17	1.092743
C5	C7	1.530757
C6	H19	1.094748
C6	H20	1.094915
C6	C8	1.524294
C7	H22	1.092439
C7	H21	1.093926
C7	C9	1.523037
C8	H23	1.094595
C8	H24	1.096129
C8	C10	1.523241
C9	H26	1.089544
C9	H25	1.091940
C10	H27	1.094592
C10	H28	1.094618
C10	C11	1.521282
C11	H29	1.091866
C11	H30	1.092075
C11	H31	1.091057
C12	C13	1.457044
C13	C14	1.341412
C13	H32	1.079280
C14	H33	1.080105

Solvation input


CPCM Dielectric	-0.02027445Eh
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	-958.86217821	Eh
Nuclear Repulsion	1081.09332553	Eh
Electronic Energy	-2039.95550374	Eh
One Electron Energy	-3456.47606882	Eh
Two Electron Energy	1416.52056508	Eh
Potential Energy	-1914.37103480	Eh
Kinetic Energy	955.50885659	Eh
Virial Ratio	2.00350946
Dispersion correction	-0.016898459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.26786	-18.93979	0.32807
y	-4.47548	4.46576	-0.00972
z	3.49468	-1.40317	2.09151
μ [Debye]			5.38125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86217821	Eh
Final Single Point Energy	-958.87907667
CPCM Dielectric	-0.02027445	Eh
Nuclear Repulsion	1081.09332553	Eh
Dispersion correction	-0.016898459	Eh

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