octhilinone_CONF549_gas

Title:	octhilinone_CONF549_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380315
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_CONF549_gas
S	-2.534911	1.811672	0.311789
O	-3.017404	-1.389874	-1.609681
N	-2.121739	0.499580	-0.674414
C	2.317304	-1.318229	0.792810
C	1.490147	-0.701766	-0.328919
C	3.712032	-1.768427	0.366126
C	0.057760	-0.404110	0.094082
C	4.600036	-0.672850	-0.222197
C	-0.742374	0.244541	-1.027147
C	4.815971	0.542974	0.675927
C	5.465757	0.214379	2.013139
C	-3.155743	-0.376164	-0.959475
C	-4.372696	0.155492	-0.344940
C	-4.170016	1.283652	0.348064
H	1.781638	-2.184141	1.193429
H	2.388216	-0.607202	1.622428
H	1.480404	-1.380157	-1.189025
H	1.964216	0.221707	-0.677470
H	3.614454	-2.569362	-0.373125
H	4.211564	-2.224394	1.225442
H	0.059760	0.249039	0.972810
H	-0.441898	-1.329003	0.393687
H	4.185788	-0.338657	-1.177789
H	5.573689	-1.110474	-0.463842
H	-0.766440	-0.407233	-1.901061
H	-0.277385	1.182643	-1.342014
H	5.441863	1.261462	0.140243
H	3.865217	1.056127	0.849322
H	4.829620	-0.419131	2.632603
H	6.412796	-0.310119	1.873408
H	5.673404	1.119447	2.584293
H	-5.323491	-0.343313	-0.449727
H	-4.900427	1.863558	0.891787

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	1.718630
S1	N3	1.692599
O2	C12	1.212235
N3	C9	1.446414
N3	C12	1.384685
C4	H15	1.094183
C4	H16	1.094922
C4	C6	1.526435
C4	C5	1.523972
C5	C7	1.522912
C5	H17	1.095487
C5	H18	1.095003
C6	C8	1.528059
C6	H19	1.094308
C6	H20	1.093555
C7	H22	1.093091
C7	C9	1.522536
C7	H21	1.094884
C8	H23	1.093820
C8	H24	1.094489
C8	C10	1.526919
C9	H26	1.093340
C9	H25	1.090465
C10	H28	1.094223
C10	H27	1.093125
C10	C11	1.522607
C11	H31	1.090175
C11	H30	1.091561
C11	H29	1.090752
C12	C13	1.463313
C13	C14	1.339432
C13	H32	1.078795
C14	H33	1.079549

Total SCF energy

	Value	Units
Total Energy	-958.84453506	Eh
Nuclear Repulsion	981.02809725	Eh
Electronic Energy	-1939.87263231	Eh
One Electron Energy	-3256.24147376	Eh
Two Electron Energy	1316.36884145	Eh
Potential Energy	-1914.37557108	Eh
Kinetic Energy	955.53103603	Eh
Virial Ratio	2.00346770
Dispersion correction	-0.012606515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.23464	-36.97363	0.26101
y	-6.19297	7.27469	1.08172
z	6.46829	-5.67156	0.79673
μ [Debye]			3.47866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84453506	Eh
Final Single Point Energy	-958.85714157
Nuclear Repulsion	981.02809725	Eh
Dispersion correction	-0.012606515	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License