octhilinone_CONF450_gas

Title:	octhilinone_CONF450_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380338
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_CONF450_gas
S	-2.687826	-0.088535	1.110268
O	-1.449415	0.523840	-2.394761
N	-2.031154	-0.460021	-0.405064
C	1.094340	0.101469	0.543686
C	0.977917	-1.136977	-0.341447
C	2.134104	1.106929	0.054574
C	-0.171306	-2.077922	0.032591
C	3.554314	0.567466	-0.099364
C	-1.493921	-1.778787	-0.664498
C	4.151226	-0.007231	1.179771
C	5.600850	-0.437553	1.004996
C	-1.923903	0.606992	-1.282099
C	-2.472364	1.788300	-0.615168
C	-2.892945	1.549224	0.633608
H	1.323860	-0.212872	1.567017
H	0.133605	0.616163	0.607870
H	1.914810	-1.697070	-0.282084
H	0.876954	-0.834398	-1.388200
H	2.151324	1.955641	0.745593
H	1.802484	1.508695	-0.907498
H	-0.310904	-2.087219	1.118818
H	0.088633	-3.104649	-0.238911
H	4.195903	1.379345	-0.456324
H	3.584516	-0.193218	-0.885859
H	-2.243925	-2.525178	-0.389671
H	-1.368128	-1.839539	-1.745752
H	4.082320	0.737361	1.979194
H	3.561192	-0.864515	1.517183
H	6.231119	0.404158	0.713317
H	6.011789	-0.852800	1.925538
H	5.696089	-1.199663	0.229526
H	-2.511094	2.747140	-1.107604
H	-3.333150	2.249949	1.326724

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	1.718003
S1	N3	1.692764
O2	C12	1.212464
N3	C9	1.447435
N3	C12	1.385356
C4	C5	1.526684
C4	C6	1.526856
C4	H15	1.094850
C4	H16	1.091806
C5	H17	1.093159
C5	C7	1.531664
C5	H18	1.094276
C6	H19	1.094585
C6	C8	1.526995
C6	H20	1.094061
C7	H22	1.093366
C7	H21	1.095200
C7	C9	1.524705
C8	H23	1.094625
C8	C10	1.524063
C8	H24	1.094590
C9	H25	1.093222
C9	H26	1.090241
C10	H28	1.094040
C10	C11	1.522213
C10	H27	1.094643
C11	H31	1.091438
C11	H30	1.090275
C11	H29	1.091235
C12	C13	1.463248
C13	C14	1.339211
C13	H32	1.078595
C14	H33	1.079447

Total SCF energy

	Value	Units
Total Energy	-958.84244655	Eh
Nuclear Repulsion	1037.52331191	Eh
Electronic Energy	-1996.36575845	Eh
One Electron Energy	-3369.43349723	Eh
Two Electron Energy	1373.06773878	Eh
Potential Energy	-1914.37217225	Eh
Kinetic Energy	955.52972570	Eh
Virial Ratio	2.00346689
Dispersion correction	-0.014735713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.20128	-30.57832	-0.37704
y	-3.45575	3.34057	-0.11518
z	3.87990	-2.60073	1.27916
μ [Debye]			3.40230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84244655	Eh
Final Single Point Energy	-958.85718226
Nuclear Repulsion	1037.52331191	Eh
Dispersion correction	-0.014735713	Eh

Report data

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