octhilinone_CONF72_water

Title:	octhilinone_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379969
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_water
S	-2.128993	0.333477	1.105578
O	-0.994877	0.279413	-2.486746
N	-1.854363	-0.304262	-0.440926
C	1.167782	-1.240545	0.424959
C	0.475157	-2.364472	-0.340303
C	2.618576	-1.055078	-0.002815
C	-0.985715	-2.609198	0.039037
C	3.346031	0.070011	0.727846
C	-2.009219	-1.731070	-0.668543
C	2.780291	1.460110	0.457295
C	3.595487	2.563004	1.115351
C	-1.293817	0.575543	-1.331803
C	-1.137098	1.865071	-0.678558
C	-1.531906	1.857775	0.604222
H	1.130209	-1.459588	1.497584
H	0.631869	-0.299740	0.293152
H	1.033903	-3.287692	-0.162150
H	0.546685	-2.176661	-1.416536
H	2.654431	-0.863967	-1.081001
H	3.159452	-1.993528	0.155320
H	-1.109385	-2.534690	1.124086
H	-1.258570	-3.635519	-0.217847
H	4.400301	0.057285	0.433389
H	3.332240	-0.124492	1.805896
H	-3.017697	-2.023196	-0.370691
H	-1.948780	-1.876469	-1.746281
H	2.741601	1.628371	-0.623642
H	1.746322	1.522434	0.807138
H	3.175263	3.548456	0.910060
H	3.626993	2.439795	2.199660
H	4.626358	2.563751	0.756028
H	-0.729332	2.724180	-1.188678
H	-1.519840	2.679876	1.304494

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	1.695231
S1	C14	1.712120
O2	C12	1.229208
N3	C12	1.371835
N3	C9	1.453125
C4	H16	1.090729
C4	H15	1.095407
C4	C6	1.523874
C4	C5	1.525964
C5	C7	1.529031
C5	H18	1.094836
C5	H17	1.093742
C6	C8	1.526067
C6	H19	1.095579
C6	H20	1.094642
C7	H21	1.094613
C7	H22	1.092600
C7	C9	1.522938
C8	C10	1.525003
C8	H24	1.095543
C8	H23	1.094693
C9	H26	1.089180
C9	H25	1.091367
C10	H28	1.093328
C10	H27	1.094639
C10	C11	1.521170
C11	H30	1.091741
C11	H29	1.090802
C11	H31	1.091700
C12	C13	1.454019
C13	C14	1.342181
C13	H32	1.079150
C14	H33	1.079989

Solvation input


CPCM Dielectric	-0.02561927Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.85447129	Eh
Nuclear Repulsion	1061.36064676	Eh
Electronic Energy	-2020.21511806	Eh
One Electron Energy	-3417.35134362	Eh
Two Electron Energy	1397.13622556	Eh
Potential Energy	-1914.37284861	Eh
Kinetic Energy	955.51837731	Eh
Virial Ratio	2.00349140
Dispersion correction	-0.015464515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.01971	-22.52486	-0.50515
y	-2.96387	2.94483	-0.01903
z	4.28520	-2.08478	2.20042
μ [Debye]			5.73871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85447129	Eh
Final Single Point Energy	-958.86993581
CPCM Dielectric	-0.02561927	Eh
Nuclear Repulsion	1061.36064676	Eh
Dispersion correction	-0.015464515	Eh

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