octhilinone_CONF130_gas

Title:	octhilinone_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380432
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_CONF130_gas
S	-2.991479	-0.107342	0.968646
O	-1.391685	0.809365	-2.317842
N	-2.028005	-0.299000	-0.410776
C	1.641651	-0.309776	-0.589150
C	0.792245	-0.593438	0.644575
C	2.628429	0.840911	-0.401202
C	-0.202454	-1.736241	0.472029
C	3.683910	0.642231	0.683364
C	-1.262083	-1.512243	-0.601474
C	4.597277	-0.556477	0.455864
C	5.715823	-0.645738	1.483632
C	-2.027564	0.773845	-1.285701
C	-2.913818	1.799381	-0.734320
C	-3.468992	1.453344	0.433859
H	0.996607	-0.056767	-1.433369
H	2.174869	-1.220928	-0.880876
H	0.260582	0.317280	0.939750
H	1.438301	-0.843373	1.490758
H	2.063184	1.752776	-0.185312
H	3.133285	1.024430	-1.354435
H	-0.690536	-1.938514	1.430795
H	0.331253	-2.656021	0.213728
H	3.208595	0.554159	1.665808
H	4.297379	1.547283	0.737955
H	-1.942036	-2.367839	-0.639791
H	-0.810815	-1.424216	-1.588864
H	4.013673	-1.481250	0.477539
H	5.026812	-0.497202	-0.549229
H	6.357455	-1.509073	1.305949
H	6.347188	0.244074	1.459172
H	5.317825	-0.734661	2.495920
H	-3.080187	2.734441	-1.245278
H	-4.152008	2.032645	1.036350

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	1.717486
S1	N3	1.693464
O2	C12	1.212814
N3	C9	1.447398
N3	C12	1.384374
C4	H15	1.092154
C4	C6	1.527461
C4	H16	1.095273
C4	C5	1.524478
C5	C7	1.524860
C5	H17	1.095080
C5	H18	1.093564
C6	C8	1.526367
C6	H20	1.094172
C6	H19	1.094353
C7	H22	1.094330
C7	H21	1.094701
C7	C9	1.524925
C8	H24	1.094734
C8	H23	1.094933
C8	C10	1.524105
C9	H26	1.089188
C9	H25	1.093549
C10	H28	1.094635
C10	H27	1.093741
C10	C11	1.521650
C11	H29	1.090234
C11	H31	1.091346
C11	H30	1.091323
C12	C13	1.463281
C13	C14	1.338881
C13	H32	1.078468
C14	H33	1.079396

Total SCF energy

	Value	Units
Total Energy	-958.84495308	Eh
Nuclear Repulsion	1019.86121571	Eh
Electronic Energy	-1978.70616879	Eh
One Electron Energy	-3334.11881774	Eh
Two Electron Energy	1355.41264895	Eh
Potential Energy	-1914.38032747	Eh
Kinetic Energy	955.53537439	Eh
Virial Ratio	2.00346359
Dispersion correction	-0.013878823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.36813	-32.92643	-0.55830
y	-4.44951	4.22342	-0.22609
z	4.94774	-3.76603	1.18171
μ [Debye]			3.37136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84495308	Eh
Final Single Point Energy	-958.8588319
Nuclear Repulsion	1019.86121571	Eh
Dispersion correction	-0.013878823	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License