octhilinone_CONF147_gas

Title:	octhilinone_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380424
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_CONF147_gas
S	-3.076539	-0.538060	0.628543
O	-1.147221	1.785497	-1.622989
N	-2.036620	-0.079195	-0.625664
C	1.866905	-1.536669	0.910712
C	0.772933	-0.808270	0.139125
C	2.793138	-0.611777	1.696197
C	-0.218102	-1.768083	-0.504677
C	3.552019	0.417685	0.862477
C	-1.279330	-1.075890	-1.351409
C	4.472922	-0.184047	-0.192769
C	5.287563	0.870589	-0.928085
C	-1.879560	1.287077	-0.795888
C	-2.736720	1.958514	0.181629
C	-3.401611	1.112881	0.978700
H	2.448634	-2.157770	0.222270
H	1.401061	-2.235229	1.613220
H	1.209298	-0.170009	-0.634715
H	0.243039	-0.134224	0.819816
H	3.514503	-1.222507	2.248197
H	2.203741	-0.085965	2.453901
H	-0.695867	-2.379669	0.268220
H	0.312442	-2.471029	-1.154223
H	4.148521	1.037670	1.539152
H	2.849519	1.104972	0.380633
H	-1.966892	-1.809469	-1.780382
H	-0.817387	-0.544974	-2.183808
H	5.146725	-0.904338	0.282408
H	3.887419	-0.754372	-0.919543
H	5.918260	1.435352	-0.239355
H	5.939097	0.423635	-1.679340
H	4.639171	1.585128	-1.437776
H	-2.797185	3.034189	0.234010
H	-4.089198	1.357960	1.774057

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	1.718688
S1	N3	1.692638
O2	C12	1.211957
N3	C12	1.385764
N3	C9	1.446926
C4	C6	1.526538
C4	H16	1.094767
C4	H15	1.094590
C4	C5	1.524036
C5	H17	1.093901
C5	H18	1.094745
C5	C7	1.522456
C6	H20	1.094524
C6	H19	1.094560
C6	C8	1.526690
C7	H21	1.095293
C7	H22	1.094313
C7	C9	1.523907
C8	H23	1.094571
C8	H24	1.094552
C8	C10	1.524365
C9	H26	1.090023
C9	H25	1.093114
C10	H27	1.094816
C10	H28	1.093748
C10	C11	1.522034
C11	H29	1.091368
C11	H30	1.090252
C11	H31	1.091221
C12	C13	1.463247
C13	C14	1.338842
C13	H32	1.078646
C14	H33	1.079552

Total SCF energy

	Value	Units
Total Energy	-958.84536476	Eh
Nuclear Repulsion	1013.93787781	Eh
Electronic Energy	-1972.78324257	Eh
One Electron Energy	-3322.25728545	Eh
Two Electron Energy	1349.47404288	Eh
Potential Energy	-1914.38043868	Eh
Kinetic Energy	955.53507392	Eh
Virial Ratio	2.00346433
Dispersion correction	-0.013313234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.55925	-32.16479	-0.60554
y	-4.64841	3.86063	-0.78778
z	1.71575	-0.79243	0.92332
μ [Debye]			3.44768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84536476	Eh
Final Single Point Energy	-958.85867799
Nuclear Repulsion	1013.93787781	Eh
Dispersion correction	-0.013313234	Eh

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