octhilinone_CONF72_octanol

Title:	octhilinone_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380136
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_CONF72_octanol
S	-2.108671	0.341354	1.111632
O	-1.026078	0.297435	-2.496042
N	-1.825676	-0.299664	-0.430809
C	1.177817	-1.256841	0.428797
C	0.481147	-2.378812	-0.335895
C	2.626039	-1.062491	-0.003473
C	-0.982272	-2.612658	0.042470
C	3.348862	0.063380	0.731698
C	-1.994362	-1.722054	-0.667407
C	2.779070	1.452777	0.464050
C	3.595554	2.559285	1.114411
C	-1.307226	0.590439	-1.340900
C	-1.167461	1.886287	-0.690700
C	-1.548709	1.876293	0.595780
H	1.145535	-1.478724	1.501383
H	0.637786	-0.317856	0.301911
H	1.034521	-3.305753	-0.158186
H	0.552837	-2.191804	-1.412543
H	2.657567	-0.865021	-1.080882
H	3.174214	-1.998360	0.147017
H	-1.106819	-2.538126	1.127858
H	-1.263874	-3.637240	-0.213890
H	4.404282	0.054256	0.440181
H	3.333611	-0.134602	1.809513
H	-3.008839	-2.007903	-0.381303
H	-1.922522	-1.859502	-1.745977
H	2.731420	1.620668	-0.616884
H	1.747446	1.513466	0.821466
H	3.171196	3.543496	0.909076
H	3.634930	2.440828	2.199385
H	4.624498	2.563608	0.748584
H	-0.783004	2.751345	-1.209512
H	-1.543454	2.700881	1.293774

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	1.694141
S1	C14	1.713388
O2	C12	1.224438
N3	C12	1.374532
N3	C9	1.451767
C4	H16	1.090608
C4	H15	1.095771
C4	C6	1.523803
C4	C5	1.526081
C5	C7	1.529523
C5	H18	1.095118
C5	H17	1.094085
C6	C8	1.526609
C6	H19	1.095810
C6	H20	1.094986
C7	H21	1.095050
C7	H22	1.093064
C7	C9	1.523623
C8	C10	1.525360
C8	H24	1.095954
C8	H23	1.094978
C9	H26	1.089663
C9	H25	1.092121
C10	H28	1.093470
C10	H27	1.094932
C10	C11	1.521176
C11	H30	1.092131
C11	H29	1.091290
C11	H31	1.092050
C12	C13	1.456543
C13	C14	1.341820
C13	H32	1.079490
C14	H33	1.080356

Solvation input


CPCM Dielectric	-0.01986533Eh
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	-958.86254139	Eh
Nuclear Repulsion	1060.24959061	Eh
Electronic Energy	-2019.11213200	Eh
One Electron Energy	-3415.07652767	Eh
Two Electron Energy	1395.96439566	Eh
Potential Energy	-1914.37210178	Eh
Kinetic Energy	955.50956039	Eh
Virial Ratio	2.00350910
Dispersion correction	-0.015385313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.98911	-22.43472	-0.44561
y	-3.04866	3.03376	-0.01491
z	4.27805	-2.27409	2.00396
μ [Debye]			5.21821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86254139	Eh
Final Single Point Energy	-958.8779267
CPCM Dielectric	-0.01986533	Eh
Nuclear Repulsion	1060.24959061	Eh
Dispersion correction	-0.015385313	Eh

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