octhilinone_CONF85_octanol

Title:	octhilinone_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380126
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_CONF85_octanol
S	-0.669964	1.062276	0.657599
O	-3.306725	-0.275003	-1.667133
N	-1.668768	-0.084297	-0.084501
C	1.575754	-2.023526	0.363450
C	0.740603	-1.806817	-0.895108
C	3.010825	-1.512545	0.233660
C	-0.706694	-2.273259	-0.776144
C	3.151908	0.009401	0.247134
C	-1.557687	-1.500404	0.224586
C	2.939691	0.637506	1.620215
C	2.985669	2.157626	1.584488
C	-2.524728	0.421431	-1.031171
C	-2.330975	1.861897	-1.108438
C	-1.381916	2.312238	-0.273076
H	1.595523	-3.094875	0.586147
H	1.098060	-1.555891	1.230580
H	1.207380	-2.353994	-1.719623
H	0.763152	-0.755108	-1.195366
H	3.440585	-1.909063	-0.691764
H	3.617503	-1.928463	1.044418
H	-0.733466	-3.325637	-0.477709
H	-1.188913	-2.222744	-1.755174
H	2.456013	0.458620	-0.469209
H	4.152030	0.278283	-0.106959
H	-1.168396	-1.599394	1.238661
H	-2.568033	-1.910033	0.247207
H	1.982036	0.318238	2.040222
H	3.705448	0.264741	2.307826
H	3.943405	2.519941	1.204474
H	2.206607	2.564521	0.935031
H	2.842535	2.588975	2.576559
H	-2.903858	2.483924	-1.779715
H	-1.045536	3.330293	-0.137939

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	1.713312
S1	N3	1.692026
O2	C12	1.225148
N3	C12	1.372812
N3	C9	1.453696
C4	H16	1.094892
C4	H15	1.094428
C4	C6	1.528848
C4	C5	1.525912
C5	H18	1.093963
C5	C7	1.525251
C5	H17	1.094125
C6	C8	1.528531
C6	H19	1.094682
C6	H20	1.094703
C7	H21	1.094203
C7	H22	1.092514
C7	C9	1.524124
C8	H24	1.094497
C8	H23	1.095087
C8	C10	1.524763
C9	H25	1.090731
C9	H26	1.090462
C10	C11	1.521235
C10	H27	1.093362
C10	H28	1.094599
C11	H31	1.091217
C11	H29	1.092218
C11	H30	1.092838
C12	C13	1.455491
C13	C14	1.342144
C13	H32	1.079688
C14	H33	1.080671

Solvation input


CPCM Dielectric	-0.02050416Eh
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	-958.86201581	Eh
Nuclear Repulsion	1060.91800110	Eh
Electronic Energy	-2019.78001692	Eh
One Electron Energy	-3415.95593085	Eh
Two Electron Energy	1396.17591393	Eh
Potential Energy	-1914.36964361	Eh
Kinetic Energy	955.50762780	Eh
Virial Ratio	2.00351058
Dispersion correction	-0.015456286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.19001	-20.58243	1.60758
y	-5.68555	6.38078	0.69523
z	4.66764	-3.46037	1.20727
μ [Debye]			5.40703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86201581	Eh
Final Single Point Energy	-958.8774721
CPCM Dielectric	-0.02050416	Eh
Nuclear Repulsion	1060.9180011	Eh
Dispersion correction	-0.015456286	Eh

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