octhilinone_CONF13_water

Title:	octhilinone_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380105
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_CONF13_water
S	-1.233527	0.759187	-1.571277
O	-1.827646	-0.108054	2.045546
N	-1.550914	-0.225442	-0.229110
C	1.136156	-1.787712	0.943141
C	0.456265	-2.872749	0.114032
C	1.893363	-0.738391	0.139266
C	-0.556622	-2.422773	-0.936464
C	2.542964	0.313815	1.030277
C	-1.769655	-1.650846	-0.422972
C	3.374857	1.349017	0.279446
C	2.566989	2.229863	-0.663320
C	-1.587044	0.437709	0.969959
C	-1.306873	1.844480	0.735493
C	-1.106639	2.134059	-0.559215
H	1.837576	-2.279738	1.624765
H	0.404631	-1.297998	1.590247
H	-0.042348	-3.568625	0.795544
H	1.224374	-3.458737	-0.399826
H	1.218049	-0.248862	-0.566509
H	2.662737	-1.228593	-0.468547
H	-0.946158	-3.318975	-1.424532
H	-0.063188	-1.857231	-1.732830
H	3.180140	-0.187773	1.765685
H	1.763128	0.826592	1.605264
H	-2.106586	-2.047042	0.534586
H	-2.602351	-1.772888	-1.117978
H	3.884547	1.986157	1.007331
H	4.165958	0.841084	-0.280976
H	1.778256	2.760379	-0.126197
H	3.200292	2.978644	-1.141461
H	2.090220	1.655952	-1.459008
H	-1.274764	2.565742	1.537736
H	-0.892277	3.096962	-0.998557

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	1.694592
S1	C14	1.711912
O2	C12	1.229892
N3	C12	1.370708
N3	C9	1.455062
C4	C5	1.525444
C4	H15	1.094847
C4	C6	1.523369
C4	H16	1.092563
C5	H18	1.094268
C5	H17	1.094220
C5	C7	1.527076
C6	H20	1.096208
C6	H19	1.092614
C6	C8	1.524146
C7	C9	1.526759
C7	H22	1.094310
C7	H21	1.092303
C8	H24	1.096218
C8	H23	1.094719
C8	C10	1.525594
C9	H25	1.089684
C9	H26	1.091472
C10	H28	1.094491
C10	H27	1.093411
C10	C11	1.522284
C11	H30	1.091038
C11	H31	1.090780
C11	H29	1.091810
C12	C13	1.453435
C13	H32	1.079279
C13	C14	1.341722
C14	H33	1.079886

Solvation input


CPCM Dielectric	-0.02469534Eh
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	-958.85278314	Eh
Nuclear Repulsion	1087.87443425	Eh
Electronic Energy	-2046.72721739	Eh
One Electron Energy	-3470.30104454	Eh
Two Electron Energy	1423.57382715	Eh
Potential Energy	-1914.37364630	Eh
Kinetic Energy	955.52086316	Eh
Virial Ratio	2.00348702
Dispersion correction	-0.017312088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.53562	-18.05663	0.47899
y	-4.37219	4.86311	0.49091
z	0.81771	-2.96272	-2.14501
μ [Debye]			5.72413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85278314	Eh
Final Single Point Energy	-958.87009523
CPCM Dielectric	-0.02469534	Eh
Nuclear Repulsion	1087.87443425	Eh
Dispersion correction	-0.017312088	Eh

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