octhilinone_CONF27_gas

Title:	octhilinone_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380385
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_CONF27_gas
S	-3.064313	-0.235191	-1.114167
O	-0.943030	1.199946	1.649882
N	-2.046338	-0.235887	0.239008
C	1.522943	-1.176874	0.388729
C	0.508725	-1.562840	-0.681175
C	2.758094	-0.498552	-0.191362
C	-0.716386	-2.298740	-0.150426
C	3.752969	-0.075520	0.882593
C	-1.585725	-1.486149	0.804165
C	5.040302	0.540663	0.342181
C	4.835723	1.851690	-0.405692
C	-1.674985	1.015689	0.700447
C	-2.317782	2.014947	-0.153038
C	-3.063815	1.482803	-1.129208
H	1.826419	-2.073370	0.941779
H	1.065848	-0.504136	1.119093
H	0.995887	-2.202759	-1.423058
H	0.191965	-0.668183	-1.226613
H	2.440533	0.373404	-0.771139
H	3.251240	-1.172795	-0.901100
H	-0.405455	-3.203088	0.381308
H	-1.324862	-2.645260	-0.991835
H	4.007798	-0.948418	1.492161
H	3.267101	0.633168	1.561567
H	-1.038064	-1.218336	1.706852
H	-2.447884	-2.078658	1.122482
H	5.725035	0.711321	1.177171
H	5.540164	-0.180168	-0.312537
H	4.232009	1.720959	-1.304132
H	4.332121	2.588302	0.222993
H	5.788220	2.281564	-0.716908
H	-2.180849	3.071527	0.014924
H	-3.633310	2.004434	-1.883325

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	1.693327
S1	C14	1.718060
O2	C12	1.212904
N3	C12	1.384656
N3	C9	1.447315
C4	C6	1.523885
C4	H15	1.096206
C4	H16	1.093135
C4	C5	1.523910
C5	H17	1.094173
C5	H18	1.094646
C5	C7	1.524513
C6	H19	1.094209
C6	C8	1.523848
C6	H20	1.096141
C7	H21	1.094196
C7	H22	1.094664
C7	C9	1.525549
C8	H23	1.094743
C8	C10	1.526091
C8	H24	1.095131
C9	H25	1.089266
C9	H26	1.093486
C10	H27	1.093248
C10	C11	1.523141
C10	H28	1.094584
C11	H30	1.091539
C11	H31	1.090366
C11	H29	1.090301
C12	C13	1.462922
C13	H32	1.078575
C13	C14	1.338899
C14	H33	1.079405

Total SCF energy

	Value	Units
Total Energy	-958.84604702	Eh
Nuclear Repulsion	1018.08532575	Eh
Electronic Energy	-1976.93137277	Eh
One Electron Energy	-3330.66497478	Eh
Two Electron Energy	1353.73360201	Eh
Potential Energy	-1914.37976956	Eh
Kinetic Energy	955.53372254	Eh
Virial Ratio	2.00346647
Dispersion correction	-0.013442346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.84901	-30.56974	-0.72073
y	-3.47885	3.02366	-0.45520
z	0.32765	-1.35764	-1.03000
μ [Debye]			3.39837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84604702	Eh
Final Single Point Energy	-958.85948936
Nuclear Repulsion	1018.08532575	Eh
Dispersion correction	-0.013442346	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License