octhilinone_CONF557_gas

Title:	octhilinone_CONF557_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380311
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_CONF557_gas
S	-2.168502	1.472302	0.682458
O	-2.914597	-1.389499	-1.643342
N	-2.036659	-0.073313	0.006767
C	2.303648	0.016402	-1.090139
C	1.035845	0.108547	-0.243415
C	3.274399	-1.096900	-0.698117
C	0.191073	-1.157983	-0.269686
C	3.749837	-1.068152	0.752120
C	-1.105810	-1.058968	0.522129
C	4.480745	0.209182	1.148920
C	5.048053	0.145376	2.559850
C	-2.888316	-0.331270	-1.051470
C	-3.696957	0.866527	-1.278037
C	-3.412037	1.867858	-0.434930
H	2.817849	0.980716	-1.055717
H	2.017060	-0.126111	-2.136460
H	0.444123	0.950505	-0.612453
H	1.293495	0.356552	0.792663
H	4.146754	-1.039910	-1.356505
H	2.819695	-2.070153	-0.902873
H	0.754909	-1.996280	0.149835
H	-0.045414	-1.434542	-1.300280
H	4.415480	-1.921647	0.914913
H	2.904484	-1.224987	1.430835
H	-0.899415	-0.820703	1.568363
H	-1.620274	-2.020708	0.510513
H	5.289899	0.398206	0.436494
H	3.806141	1.066346	1.071116
H	5.558747	1.069831	2.830143
H	4.259959	-0.021993	3.296082
H	5.766853	-0.669401	2.661017
H	-4.444468	0.906425	-2.054563
H	-3.863740	2.847613	-0.397298

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	1.692001
S1	C14	1.717964
O2	C12	1.212787
N3	C12	1.382652
N3	C9	1.450377
C4	H15	1.093384
C4	C6	1.528228
C4	H16	1.094180
C4	C5	1.527336
C5	H18	1.096060
C5	H17	1.093260
C5	C7	1.522639
C6	C8	1.526452
C6	H19	1.094407
C6	H20	1.093573
C7	H21	1.093915
C7	H22	1.092948
C7	C9	1.522721
C8	H23	1.094548
C8	H24	1.095387
C8	C10	1.524224
C9	H25	1.092691
C9	H26	1.090758
C10	H28	1.093560
C10	C11	1.522049
C10	H27	1.094537
C11	H30	1.091395
C11	H29	1.090176
C11	H31	1.091224
C12	C13	1.462857
C13	C14	1.339654
C13	H32	1.078590
C14	H33	1.079524

Total SCF energy

	Value	Units
Total Energy	-958.84387266	Eh
Nuclear Repulsion	1007.68791302	Eh
Electronic Energy	-1966.53178567	Eh
One Electron Energy	-3309.59807548	Eh
Two Electron Energy	1343.06628981	Eh
Potential Energy	-1914.37600969	Eh
Kinetic Energy	955.53213703	Eh
Virial Ratio	2.00346585
Dispersion correction	-0.013464709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.33339	-32.97497	0.35842
y	-4.63303	5.72961	1.09659
z	5.39188	-4.65131	0.74056
μ [Debye]			3.48458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84387266	Eh
Final Single Point Energy	-958.85733737
Nuclear Repulsion	1007.68791302	Eh
Dispersion correction	-0.013464709	Eh

Report data

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