octhilinone_CONF188_octanol

Title:	octhilinone_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380237
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_CONF188_octanol
S	-1.448238	1.219014	-1.368944
O	-3.541070	-0.772545	1.040366
N	-2.082994	-0.153540	-0.606577
C	1.875982	-1.993761	0.572989
C	0.771724	-1.335554	-0.247107
C	3.258844	-1.381051	0.371134
C	-0.558107	-2.067094	-0.121962
C	3.365395	0.089488	0.757091
C	-1.672968	-1.495443	-0.985767
C	4.780919	0.637931	0.621798
C	4.884856	2.109469	0.993303
C	-2.994891	0.107057	0.385656
C	-3.173219	1.547813	0.485582
C	-2.414395	2.234702	-0.382360
H	1.923947	-3.056248	0.314557
H	1.609873	-1.953889	1.634550
H	1.072642	-1.304535	-1.300986
H	0.651433	-0.295875	0.068571
H	3.558547	-1.502728	-0.675560
H	3.982935	-1.954392	0.958872
H	-0.883337	-2.083652	0.922030
H	-0.428957	-3.112117	-0.419277
H	3.021846	0.220928	1.789642
H	2.693817	0.691121	0.136323
H	-2.557617	-2.130051	-0.926960
H	-1.374389	-1.479598	-2.035691
H	5.459406	0.053035	1.250686
H	5.125964	0.496786	-0.407402
H	4.247952	2.726368	0.355763
H	4.577720	2.281496	2.027039
H	5.906307	2.479068	0.889835
H	-3.855152	1.994921	1.193327
H	-2.357272	3.305953	-0.509893

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	1.714185
S1	N3	1.693524
O2	C12	1.225013
N3	C12	1.372586
N3	C9	1.453482
C4	C6	1.525931
C4	H15	1.094516
C4	H16	1.095133
C4	C5	1.524854
C5	H17	1.096437
C5	H18	1.093186
C5	C7	1.522913
C6	C8	1.524074
C6	H19	1.095534
C6	H20	1.094744
C7	H21	1.093603
C7	H22	1.094143
C7	C9	1.521795
C8	H23	1.096113
C8	C10	1.524074
C8	H24	1.094684
C9	H26	1.091669
C9	H25	1.090316
C10	C11	1.521264
C10	H28	1.094637
C10	H27	1.094508
C11	H31	1.091179
C11	H30	1.092033
C11	H29	1.092094
C12	C13	1.455185
C13	C14	1.341996
C13	H32	1.079741
C14	H33	1.080327

Solvation input


CPCM Dielectric	-0.02065346Eh
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	-958.86542036	Eh
Nuclear Repulsion	1001.56093039	Eh
Electronic Energy	-1960.42635075	Eh
One Electron Energy	-3297.47763100	Eh
Two Electron Energy	1337.05128025	Eh
Potential Energy	-1914.37663387	Eh
Kinetic Energy	955.51121351	Eh
Virial Ratio	2.00351038
Dispersion correction	-0.012582162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.52311	-29.28502	1.23809
y	-4.49673	5.59358	1.09685
z	5.07517	-6.35137	-1.27620
μ [Debye]			5.31025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86542036	Eh
Final Single Point Energy	-958.87800252
CPCM Dielectric	-0.02065346	Eh
Nuclear Repulsion	1001.56093039	Eh
Dispersion correction	-0.012582162	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License