octhilinone_CONF419_octanol

Title:	octhilinone_CONF419_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380179
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_CONF419_octanol
S	-2.624506	0.206220	1.187801
O	-2.626368	0.365169	-2.570304
N	-2.263839	-0.254099	-0.400537
C	2.229890	-0.237677	-0.105694
C	0.754614	-0.473974	0.195408
C	2.981136	0.371784	1.072240
C	0.009329	-1.104800	-0.972831
C	4.422403	0.767269	0.760699
C	-1.450081	-1.425263	-0.686913
C	5.328806	-0.369476	0.293361
C	5.445135	-1.515709	1.287232
C	-2.793574	0.556809	-1.371272
C	-3.554582	1.616365	-0.726209
C	-3.539728	1.534977	0.613655
H	2.320541	0.422005	-0.976116
H	2.692859	-1.186574	-0.395623
H	0.291551	0.480911	0.463207
H	0.662787	-1.117921	1.077527
H	2.956322	-0.323596	1.917736
H	2.445639	1.264853	1.410668
H	0.491890	-2.047356	-1.248835
H	0.072876	-0.459519	-1.853182
H	4.861369	1.223956	1.653918
H	4.416516	1.550711	-0.004109
H	-1.532227	-2.111246	0.158184
H	-1.899887	-1.932631	-1.541007
H	4.981760	-0.755704	-0.669510
H	6.324530	0.040963	0.103005
H	6.175033	-2.254680	0.952366
H	5.766599	-1.160897	2.269169
H	4.497918	-2.040568	1.423529
H	-4.072151	2.378876	-1.288403
H	-4.021218	2.193373	1.322278

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	1.712562
S1	N3	1.692570
O2	C12	1.225709
N3	C9	1.454592
N3	C12	1.371320
C4	C5	1.524119
C4	H15	1.095916
C4	C6	1.524251
C4	H16	1.094899
C5	H18	1.096008
C5	C7	1.522555
C5	H17	1.094509
C6	C8	1.526669
C6	H20	1.094926
C6	H19	1.095003
C7	C9	1.521290
C7	H22	1.093363
C7	H21	1.094283
C8	H23	1.095032
C8	H24	1.094873
C8	C10	1.527141
C9	H25	1.091563
C9	H26	1.090516
C10	C11	1.521566
C10	H27	1.093953
C10	H28	1.093692
C11	H31	1.091455
C11	H30	1.092443
C11	H29	1.091313
C12	C13	1.455300
C13	C14	1.342416
C13	H32	1.079520
C14	H33	1.080493

Solvation input


CPCM Dielectric	-0.02080271Eh
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	-958.86444543	Eh
Nuclear Repulsion	993.48805925	Eh
Electronic Energy	-1952.35250468	Eh
One Electron Energy	-3281.37293698	Eh
Two Electron Energy	1329.02043229	Eh
Potential Energy	-1914.37427010	Eh
Kinetic Energy	955.50982467	Eh
Virial Ratio	2.00351082
Dispersion correction	-0.012877217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.31269	-35.22238	0.09031
y	-5.44733	5.44391	-0.00342
z	4.36480	-2.28587	2.07893
μ [Debye]			5.28921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86444543	Eh
Final Single Point Energy	-958.87732265
CPCM Dielectric	-0.02080271	Eh
Nuclear Repulsion	993.48805925	Eh
Dispersion correction	-0.012877217	Eh

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