octhilinone_CONF134_octanol

Title:	octhilinone_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380256
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_CONF134_octanol
S	-1.554734	0.333344	1.205181
O	-1.806691	0.322348	-2.548009
N	-1.825534	-0.288625	-0.345657
C	1.300053	-1.276799	-0.128892
C	0.329424	-2.434146	0.094170
C	2.273563	-1.091440	1.027509
C	-0.810270	-2.507315	-0.924225
C	3.269357	0.047932	0.828117
C	-2.055334	-1.708961	-0.556669
C	2.634797	1.433469	0.760471
C	3.664703	2.545219	0.629102
C	-1.662311	0.613757	-1.366398
C	-1.309000	1.903554	-0.792744
C	-1.213830	1.876278	0.546406
H	0.751465	-0.347758	-0.292327
H	1.859003	-1.455588	-1.054216
H	-0.085756	-2.383417	1.107630
H	0.896244	-3.368961	0.062339
H	2.824410	-2.024388	1.187401
H	1.705729	-0.915114	1.948196
H	-1.144034	-3.542469	-1.033193
H	-0.454454	-2.201243	-1.911602
H	3.849767	-0.130148	-0.084295
H	3.992366	0.032978	1.650429
H	-2.503012	-2.113255	0.352931
H	-2.808680	-1.805655	-1.339180
H	1.940112	1.490805	-0.081671
H	2.030228	1.597009	1.658900
H	4.259953	2.429695	-0.279221
H	3.191391	3.527583	0.585222
H	4.356183	2.552432	1.474347
H	-1.138918	2.778382	-1.401859
H	-0.969435	2.694052	1.208726

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	1.692713
S1	C14	1.711971
O2	C12	1.225549
N3	C12	1.372169
N3	C9	1.454197
C4	H15	1.091227
C4	C6	1.522939
C4	H16	1.095726
C4	C5	1.526869
C5	H17	1.096380
C5	C7	1.530158
C5	H18	1.093699
C6	C8	1.526280
C6	H19	1.095167
C6	H20	1.095989
C7	C9	1.524025
C7	H22	1.093251
C7	H21	1.093077
C8	C10	1.525436
C8	H23	1.095940
C8	H24	1.095063
C9	H25	1.091440
C9	H26	1.090506
C10	C11	1.521168
C10	H28	1.095182
C10	H27	1.093196
C11	H31	1.092079
C11	H30	1.091324
C11	H29	1.092117
C12	C13	1.455158
C13	C14	1.342805
C13	H32	1.079478
C14	H33	1.080348

Solvation input


CPCM Dielectric	-0.02065902Eh
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	-958.86202042	Eh
Nuclear Repulsion	1066.85186801	Eh
Electronic Energy	-2025.71388842	Eh
One Electron Energy	-3428.05287132	Eh
Two Electron Energy	1402.33898290	Eh
Potential Energy	-1914.37296912	Eh
Kinetic Energy	955.51094870	Eh
Virial Ratio	2.00350710
Dispersion correction	-0.015868651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.53923	-21.23483	0.30439
y	-3.11178	3.07475	-0.03703
z	3.60012	-1.51148	2.08864
μ [Debye]			5.36580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86202042	Eh
Final Single Point Energy	-958.87788907
CPCM Dielectric	-0.02065902	Eh
Nuclear Repulsion	1066.85186801	Eh
Dispersion correction	-0.015868651	Eh

Report data

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