octhilinone_CONF517_water

Title:	octhilinone_CONF517_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380004
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_CONF517_water
S	-3.465169	-0.463390	0.751691
O	-1.996935	1.289099	-2.238584
N	-2.316278	-0.082981	-0.433118
C	2.149250	-0.141610	-0.425225
C	1.296747	-0.332924	0.825336
C	3.595019	-0.603886	-0.263736
C	-0.126977	0.197828	0.693035
C	4.398927	0.213017	0.742943
C	-0.955511	-0.579278	-0.319486
C	5.887523	-0.121155	0.762791
C	6.193030	-1.547554	1.197621
C	-2.720637	0.859635	-1.341685
C	-4.097645	1.223862	-1.055241
C	-4.592305	0.601745	0.026987
H	2.136949	0.916111	-0.711127
H	1.704533	-0.686121	-1.263078
H	1.765151	0.174906	1.671554
H	1.268886	-1.395649	1.089626
H	4.091925	-0.547696	-1.237774
H	3.602034	-1.661840	0.017163
H	-0.104353	1.253247	0.406510
H	-0.618745	0.149358	1.668461
H	3.993513	0.075941	1.750313
H	4.277294	1.276126	0.510396
H	-0.992178	-1.638278	-0.056421
H	-0.523039	-0.522526	-1.317236
H	6.312413	0.057547	-0.229938
H	6.395251	0.573180	1.437549
H	5.807784	-2.284136	0.491311
H	7.267959	-1.713368	1.280894
H	5.751343	-1.765415	2.172450
H	-4.644191	1.933537	-1.657070
H	-5.581281	0.697544	0.450381

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	1.693645
S1	C14	1.711766
O2	C12	1.229883
N3	C9	1.452897
N3	C12	1.370228
C4	H16	1.093738
C4	C6	1.526442
C4	H15	1.095749
C4	C5	1.525538
C5	C7	1.525186
C5	H18	1.095450
C5	H17	1.092419
C6	H20	1.094632
C6	H19	1.094908
C6	C8	1.525451
C7	H21	1.093855
C7	C9	1.521697
C7	H22	1.093454
C8	C10	1.525773
C8	H23	1.094507
C8	H24	1.095022
C9	H26	1.088925
C9	H25	1.091801
C10	H28	1.093246
C10	H27	1.094521
C10	C11	1.522178
C11	H29	1.090798
C11	H30	1.090826
C11	H31	1.092173
C12	C13	1.452881
C13	C14	1.342734
C13	H32	1.079143
C14	H33	1.080053

Solvation input


CPCM Dielectric	-0.02631612Eh
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	-958.85492885	Eh
Nuclear Repulsion	974.14942791	Eh
Electronic Energy	-1933.00435675	Eh
One Electron Energy	-3242.78335211	Eh
Two Electron Energy	1309.77899535	Eh
Potential Energy	-1914.37647255	Eh
Kinetic Energy	955.52154370	Eh
Virial Ratio	2.00348855
Dispersion correction	-0.012256501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.44410	-40.26477	-0.82067
y	-4.48339	3.56239	-0.92101
z	6.11062	-4.21444	1.89619
μ [Debye]			5.74990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85492885	Eh
Final Single Point Energy	-958.86718535
CPCM Dielectric	-0.02631612	Eh
Nuclear Repulsion	974.14942791	Eh
Dispersion correction	-0.012256501	Eh

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