octhilinone_CONF113_octanol

Title:	octhilinone_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380268
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_CONF113_octanol
S	-1.862544	0.404793	1.265003
O	-1.412192	0.617846	-2.468750
N	-1.742163	-0.148288	-0.333500
C	2.150821	-2.134448	-0.259301
C	0.824523	-1.746963	-0.908943
C	2.393095	-1.518269	1.120954
C	-0.404131	-2.226391	-0.144161
C	2.195402	-0.006183	1.200273
C	-1.704110	-1.576210	-0.601037
C	3.084864	0.804965	0.266052
C	2.838430	2.301635	0.385973
C	-1.537267	0.836295	-1.270345
C	-1.499203	2.122952	-0.588538
C	-1.650203	2.022360	0.740329
H	2.962364	-1.847644	-0.933712
H	2.212497	-3.223976	-0.173006
H	0.789735	-2.152207	-1.924213
H	0.794697	-0.660757	-1.028182
H	3.412464	-1.764147	1.435255
H	1.740340	-1.993654	1.858825
H	-0.283968	-2.057309	0.930319
H	-0.513791	-3.307743	-0.262273
H	2.378816	0.314807	2.230900
H	1.146507	0.242667	1.003454
H	-2.559302	-2.047697	-0.114185
H	-1.846470	-1.696491	-1.674611
H	4.135502	0.584894	0.481419
H	2.920257	0.500561	-0.771657
H	1.802819	2.550379	0.141608
H	3.029892	2.659176	1.399984
H	3.479138	2.871459	-0.288955
H	-1.353454	3.051074	-1.120483
H	-1.660121	2.821022	1.467951

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	1.695760
S1	C14	1.713737
O2	C12	1.224556
N3	C12	1.374432
N3	C9	1.453267
C4	C5	1.526842
C4	C6	1.530842
C4	H16	1.094679
C4	H15	1.093476
C5	H17	1.093712
C5	H18	1.093138
C5	C7	1.524576
C6	C8	1.527016
C6	H19	1.094694
C6	H20	1.093862
C7	H22	1.093297
C7	H21	1.094319
C7	C9	1.523620
C8	H23	1.094928
C8	H24	1.095831
C8	C10	1.523769
C9	H26	1.089631
C9	H25	1.091182
C10	H27	1.094831
C10	C11	1.521556
C10	H28	1.093891
C11	H30	1.092113
C11	H29	1.092739
C11	H31	1.091208
C12	C13	1.456639
C13	C14	1.341196
C13	H32	1.079638
C14	H33	1.080460

Solvation input


CPCM Dielectric	-0.02027671Eh
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	-958.86210923	Eh
Nuclear Repulsion	1072.48397648	Eh
Electronic Energy	-2031.34608572	Eh
One Electron Energy	-3439.46706036	Eh
Two Electron Energy	1408.12097465	Eh
Potential Energy	-1914.36829542	Eh
Kinetic Energy	955.50618618	Eh
Virial Ratio	2.00351219
Dispersion correction	-0.016234543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.51224	-21.54850	-0.03626
y	-5.01840	4.87028	-0.14812
z	2.55598	-0.47847	2.07751
μ [Debye]			5.29482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86210923	Eh
Final Single Point Energy	-958.87834378
CPCM Dielectric	-0.02027671	Eh
Nuclear Repulsion	1072.48397648	Eh
Dispersion correction	-0.016234543	Eh

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