octhilinone_CONF19_gas

Title:	octhilinone_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380409
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_CONF19_gas
S	-3.327207	-0.786087	0.050689
O	-0.955529	1.997272	-0.859186
N	-1.908224	-0.064153	-0.526421
C	1.405015	-0.092741	1.065033
C	0.279558	-1.098500	1.298695
C	2.659104	-0.690473	0.438173
C	-0.237270	-1.808921	0.051469
C	3.802687	0.310423	0.332954
C	-0.819697	-0.885085	-1.012076
C	5.060607	-0.273872	-0.297062
C	6.196086	0.734138	-0.399251
C	-1.890550	1.319711	-0.487872
C	-3.168839	1.767245	0.065429
C	-3.995366	0.762088	0.380425
H	1.669887	0.346294	2.031917
H	1.049871	0.742033	0.454476
H	-0.553855	-0.592329	1.794038
H	0.623318	-1.861355	2.003738
H	2.435895	-1.074632	-0.563058
H	2.985348	-1.556432	1.025773
H	-0.990187	-2.546469	0.347651
H	0.561508	-2.387079	-0.420248
H	4.042532	0.694405	1.330499
H	3.472163	1.176916	-0.249470
H	-1.162343	-1.471193	-1.869456
H	-0.068837	-0.189499	-1.385687
H	5.390049	-1.138900	0.286762
H	4.821792	-0.657745	-1.293624
H	6.479528	1.112044	0.584482
H	7.085450	0.293712	-0.850639
H	5.908709	1.592726	-1.008159
H	-3.391786	2.814723	0.193612
H	-4.986896	0.830050	0.801581

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	1.693445
S1	C14	1.718141
O2	C12	1.212942
N3	C12	1.384514
N3	C9	1.447301
C4	C6	1.524131
C4	H16	1.093506
C4	H15	1.094428
C4	C5	1.527351
C5	H18	1.094168
C5	C7	1.525576
C5	H17	1.093687
C6	C8	1.523367
C6	H20	1.096172
C6	H19	1.095383
C7	H21	1.094799
C7	C9	1.524409
C7	H22	1.093083
C8	H24	1.095114
C8	H23	1.095474
C8	C10	1.523379
C9	H26	1.089594
C9	H25	1.093631
C10	H27	1.094375
C10	H28	1.094316
C10	C11	1.521788
C11	H31	1.091113
C11	H29	1.091276
C11	H30	1.090273
C12	C13	1.463028
C13	C14	1.338921
C13	H32	1.078585
C14	H33	1.079409

Total SCF energy

	Value	Units
Total Energy	-958.84625088	Eh
Nuclear Repulsion	1010.64560384	Eh
Electronic Energy	-1969.49185472	Eh
One Electron Energy	-3315.71080137	Eh
Two Electron Energy	1346.21894665	Eh
Potential Energy	-1914.37829584	Eh
Kinetic Energy	955.53204496	Eh
Virial Ratio	2.00346844
Dispersion correction	-0.013441335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.37666	-34.25072	-0.87406
y	-3.78837	2.84055	-0.94782
z	2.91555	-2.48667	0.42888
μ [Debye]			3.45374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84625088	Eh
Final Single Point Energy	-958.85969221
Nuclear Repulsion	1010.64560384	Eh
Dispersion correction	-0.013441335	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License