octhilinone_CONF74_water

Title:	octhilinone_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379968
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_CONF74_water
S	-2.899625	0.065421	1.059276
O	-1.926461	0.621246	-2.537365
N	-2.356320	-0.333231	-0.496005
C	1.893173	-1.261036	0.444831
C	0.602919	-0.926537	-0.292627
C	3.019491	-0.275540	0.161977
C	-0.510059	-1.920086	0.007085
C	4.309487	-0.624176	0.894752
C	-1.801890	-1.652384	-0.749760
C	5.476909	0.309954	0.588969
C	5.269049	1.738603	1.071872
C	-2.329117	0.715237	-1.379550
C	-2.850798	1.898733	-0.715294
C	-3.177549	1.682300	0.568282
H	2.216451	-2.271177	0.171297
H	1.696905	-1.287328	1.522241
H	0.790310	-0.904181	-1.371146
H	0.285812	0.084477	-0.016170
H	2.688363	0.730639	0.437341
H	3.214229	-0.246721	-0.915953
H	-0.706229	-1.945043	1.084069
H	-0.188482	-2.930057	-0.260888
H	4.597299	-1.647371	0.633289
H	4.124758	-0.629772	1.974798
H	-2.551849	-2.405284	-0.502727
H	-1.635594	-1.714228	-1.824295
H	6.381867	-0.092356	1.051887
H	5.665697	0.311648	-0.489158
H	5.078561	1.767108	2.146880
H	6.150168	2.352443	0.879737
H	4.426258	2.222721	0.576829
H	-2.948774	2.847268	-1.220962
H	-3.581391	2.390152	1.277225

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	1.712488
S1	N3	1.694993
O2	C12	1.229431
N3	C9	1.453255
N3	C12	1.371378
C4	C6	1.523089
C4	H15	1.095315
C4	H16	1.095456
C4	C5	1.523315
C5	H17	1.094906
C5	C7	1.521738
C5	H18	1.095050
C6	H20	1.095758
C6	C8	1.524007
C6	H19	1.094471
C7	H22	1.093281
C7	H21	1.094989
C7	C9	1.520956
C8	H23	1.094590
C8	H24	1.095744
C8	C10	1.526098
C9	H26	1.089084
C9	H25	1.091019
C10	H27	1.093204
C10	C11	1.522314
C10	H28	1.094533
C11	H30	1.090911
C11	H29	1.092127
C11	H31	1.090750
C12	C13	1.453977
C13	C14	1.342079
C13	H32	1.079360
C14	H33	1.080159

Solvation input


CPCM Dielectric	-0.02634701Eh
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	-958.85709972	Eh
Nuclear Repulsion	992.87331738	Eh
Electronic Energy	-1951.73041709	Eh
One Electron Energy	-3280.31172340	Eh
Two Electron Energy	1328.58130630	Eh
Potential Energy	-1914.37703476	Eh
Kinetic Energy	955.51993504	Eh
Virial Ratio	2.00349251
Dispersion correction	-0.012541888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.69564	-34.10821	-0.41257
y	-3.16952	2.86044	-0.30908
z	4.86275	-2.65605	2.20670
μ [Debye]			5.76000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85709972	Eh
Final Single Point Energy	-958.86964161
CPCM Dielectric	-0.02634701	Eh
Nuclear Repulsion	992.87331738	Eh
Dispersion correction	-0.012541888	Eh

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