octhilinone_CONF457_water

Title:	octhilinone_CONF457_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380019
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_CONF457_water
S	-2.382421	0.438477	1.068696
O	-1.852834	-0.103786	-2.621098
N	-2.031222	-0.408696	-0.354404
C	1.163482	0.107965	-0.013394
C	0.980029	-1.396844	-0.187960
C	2.469811	0.630880	-0.610229
C	-0.267382	-1.998829	0.456170
C	3.751867	0.069175	0.000927
C	-1.581831	-1.787577	-0.281999
C	3.906776	0.345097	1.491581
C	5.254374	-0.110239	2.031984
C	-2.099018	0.340626	-1.501394
C	-2.497195	1.693667	-1.150333
C	-2.671412	1.866438	0.169450
H	1.106780	0.358742	1.050396
H	0.344422	0.651918	-0.487138
H	1.843666	-1.905522	0.248544
H	0.995832	-1.647760	-1.254233
H	2.485450	1.720871	-0.513214
H	2.471205	0.426125	-1.685680
H	-0.355118	-1.658122	1.493202
H	-0.141046	-3.082394	0.516370
H	4.604362	0.506044	-0.528937
H	3.818823	-1.008949	-0.176184
H	-2.365888	-2.385710	0.186326
H	-1.496227	-2.135966	-1.310476
H	3.781900	1.416965	1.675796
H	3.109335	-0.152911	2.050299
H	6.076738	0.398395	1.525013
H	5.349850	0.094015	3.099290
H	5.396565	-1.183422	1.889920
H	-2.627769	2.466303	-1.892565
H	-2.965137	2.767863	0.686809

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	1.712084
S1	N3	1.693002
O2	C12	1.229571
N3	C9	1.452070
N3	C12	1.371738
C4	H15	1.094419
C4	C6	1.528446
C4	H16	1.091411
C4	C5	1.525968
C5	H18	1.095512
C5	C7	1.527522
C5	H17	1.093233
C6	H19	1.094412
C6	H20	1.094770
C6	C8	1.527315
C7	H22	1.092565
C7	H21	1.095086
C7	C9	1.522267
C8	C10	1.523870
C8	H24	1.094624
C8	H23	1.094695
C9	H25	1.091713
C9	H26	1.089251
C10	H27	1.094728
C10	C11	1.521639
C10	H28	1.093659
C11	H31	1.091843
C11	H30	1.090861
C11	H29	1.091792
C12	C13	1.453447
C13	H32	1.079317
C13	C14	1.342397
C14	H33	1.080047

Solvation input


CPCM Dielectric	-0.02598515Eh
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	-958.85293086	Eh
Nuclear Repulsion	1033.38589283	Eh
Electronic Energy	-1992.23882369	Eh
One Electron Energy	-3361.31947787	Eh
Two Electron Energy	1369.08065417	Eh
Potential Energy	-1914.37039388	Eh
Kinetic Energy	955.51746302	Eh
Virial Ratio	2.00349075
Dispersion correction	-0.014369617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.66972	-29.86224	-0.19252
y	-4.05122	4.42904	0.37782
z	6.19140	-3.93664	2.25476
μ [Debye]			5.83161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85293086	Eh
Final Single Point Energy	-958.86730048
CPCM Dielectric	-0.02598515	Eh
Nuclear Repulsion	1033.38589283	Eh
Dispersion correction	-0.014369617	Eh

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