octhilinone_CONF82_water

Title:	octhilinone_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379962
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_CONF82_water
S	-1.388043	0.704297	1.158230
O	-2.028531	0.153584	-2.512355
N	-1.763845	-0.151848	-0.254211
C	1.978611	-2.269747	-0.268945
C	0.585397	-2.027739	-0.845822
C	2.465934	-1.164417	0.668074
C	-0.528017	-2.253174	0.172106
C	2.781533	0.145698	-0.047178
C	-1.848730	-1.603497	-0.210275
C	3.350664	1.229016	0.865177
C	2.333387	1.811943	1.835322
C	-1.800570	0.609986	-1.393584
C	-1.538262	1.994527	-1.037582
C	-1.301967	2.165844	0.272916
H	2.695641	-2.375542	-1.088850
H	1.986343	-3.227467	0.260986
H	0.418266	-2.688314	-1.700483
H	0.537279	-1.011344	-1.246698
H	3.371194	-1.508886	1.177873
H	1.728049	-0.992044	1.457863
H	-0.225474	-1.897095	1.161685
H	-0.709121	-3.324069	0.291000
H	1.882932	0.537248	-0.536441
H	3.497530	-0.060532	-0.849285
H	-2.636914	-1.891652	0.487309
H	-2.168742	-1.924615	-1.200851
H	4.202657	0.824912	1.421198
H	3.751501	2.038067	0.248761
H	2.777934	2.593750	2.452830
H	1.495671	2.257985	1.295476
H	1.924018	1.058455	2.509260
H	-1.533023	2.787397	-1.769609
H	-1.089587	3.089111	0.791729

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	1.693872
S1	C14	1.710938
O2	C12	1.229601
N3	C12	1.371098
N3	C9	1.454792
C4	C5	1.527220
C4	H16	1.094584
C4	H15	1.094335
C4	C6	1.528804
C5	C7	1.525349
C5	H17	1.093040
C5	H18	1.093652
C6	H19	1.094555
C6	H20	1.094511
C6	C8	1.525644
C7	H22	1.092589
C7	H21	1.094345
C7	C9	1.520716
C8	H23	1.095524
C8	H24	1.094787
C8	C10	1.526394
C9	H26	1.089388
C9	H25	1.091279
C10	H27	1.094692
C10	H28	1.093253
C10	C11	1.521788
C11	H29	1.090945
C11	H31	1.090651
C11	H30	1.091859
C12	C13	1.453443
C13	C14	1.342606
C13	H32	1.079136
C14	H33	1.080136

Solvation input


CPCM Dielectric	-0.02608113Eh
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	-958.85354374	Eh
Nuclear Repulsion	1069.81360448	Eh
Electronic Energy	-2028.66714823	Eh
One Electron Energy	-3433.94072591	Eh
Two Electron Energy	1405.27357768	Eh
Potential Energy	-1914.37932480	Eh
Kinetic Energy	955.52578106	Eh
Virial Ratio	2.00348265
Dispersion correction	-0.016054420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.70037	-20.08214	0.61823
y	-5.44676	5.73531	0.28855
z	4.88060	-2.67507	2.20553
μ [Debye]			5.86811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85354374	Eh
Final Single Point Energy	-958.86959816
CPCM Dielectric	-0.02608113	Eh
Nuclear Repulsion	1069.81360448	Eh
Dispersion correction	-0.016054420	Eh

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