octhilinone_CONF405_gas

Title:	octhilinone_CONF405_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380348
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_CONF405_gas
S	-3.479546	-0.796877	0.417048
O	-2.208562	1.960524	-1.807327
N	-2.410295	0.019231	-0.610159
C	2.229863	-0.251806	1.272312
C	1.289952	-0.600389	0.123823
C	3.651726	-0.782825	1.108626
C	-0.126547	-0.090025	0.352718
C	4.430815	-0.136836	-0.032111
C	-1.056409	-0.455188	-0.795971
C	5.848874	-0.676161	-0.203140
C	6.772328	-0.391181	0.973934
C	-2.868119	1.229800	-1.100711
C	-4.234494	1.420633	-0.612088
C	-4.654914	0.436270	0.192219
H	1.808448	-0.647882	2.201491
H	2.261275	0.835771	1.398131
H	1.272969	-1.688271	-0.008444
H	1.671130	-0.187489	-0.814842
H	3.620186	-1.867974	0.958392
H	4.186288	-0.626472	2.049089
H	-0.116543	0.997223	0.465229
H	-0.520088	-0.497335	1.289667
H	4.472129	0.946344	0.128581
H	3.892234	-0.279376	-0.972746
H	-1.078882	-1.537816	-0.947457
H	-0.700549	-0.012039	-1.726654
H	5.805984	-1.754961	-0.382751
H	6.282049	-0.240282	-1.107183
H	6.823423	0.678883	1.183578
H	6.442668	-0.888842	1.886240
H	7.787040	-0.733582	0.769884
H	-4.816100	2.287376	-0.883109
H	-5.613824	0.347461	0.679755

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	1.692479
S1	C14	1.718339
O2	C12	1.211726
N3	C12	1.384096
N3	C9	1.446585
C4	H16	1.095281
C4	C6	1.526587
C4	H15	1.094459
C4	C5	1.524457
C5	H18	1.094018
C5	C7	1.522936
C5	H17	1.096025
C6	H20	1.093011
C6	H19	1.095953
C6	C8	1.524979
C7	H22	1.094828
C7	C9	1.522325
C7	H21	1.093100
C8	H23	1.095814
C8	H24	1.093243
C8	C10	1.526766
C9	H26	1.090499
C9	H25	1.093406
C10	C11	1.522985
C10	H27	1.094490
C10	H28	1.093126
C11	H29	1.091604
C11	H31	1.090190
C11	H30	1.090250
C12	C13	1.463609
C13	C14	1.338893
C13	H32	1.078407
C14	H33	1.079392

Total SCF energy

	Value	Units
Total Energy	-958.84520724	Eh
Nuclear Repulsion	963.70019749	Eh
Electronic Energy	-1922.54540474	Eh
One Electron Energy	-3221.63825188	Eh
Two Electron Energy	1299.09284715	Eh
Potential Energy	-1914.38385350	Eh
Kinetic Energy	955.53864625	Eh
Virial Ratio	2.00346042
Dispersion correction	-0.011834803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.95523	-41.31134	-0.35610
y	-4.31595	3.37563	-0.94032
z	5.95270	-5.05321	0.89949
μ [Debye]			3.42916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84520724	Eh
Final Single Point Energy	-958.85704205
Nuclear Repulsion	963.70019749	Eh
Dispersion correction	-0.011834803	Eh

Report data

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