octhilinone_CONF32_gas

Title:	octhilinone_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380374
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_CONF32_gas
S	-2.876494	0.008047	0.692440
O	-0.236777	1.164671	-1.735179
N	-1.685932	-0.120913	-0.505978
C	1.756100	-1.586563	-0.255455
C	0.575937	-1.763798	0.695769
C	3.071277	-1.282137	0.459100
C	-0.677218	-2.325712	0.033633
C	3.097996	0.025135	1.249834
C	-1.306319	-1.419713	-1.019719
C	2.857730	1.288809	0.426314
C	3.875736	1.501674	-0.686027
C	-1.110607	1.074373	-0.896986
C	-1.738532	2.147499	-0.126902
C	-2.671597	1.713047	0.729489
H	1.537822	-0.803737	-0.986638
H	1.884635	-2.509093	-0.832083
H	0.334706	-0.815811	1.185238
H	0.867156	-2.445987	1.500743
H	3.880225	-1.278919	-0.276328
H	3.300611	-2.106622	1.142221
H	-1.421251	-2.561216	0.801416
H	-0.442610	-3.277618	-0.452559
H	4.071057	0.106353	1.745275
H	2.362164	-0.019547	2.058353
H	-2.183250	-1.904911	-1.456987
H	-0.613237	-1.224716	-1.837181
H	1.854824	1.279918	-0.006774
H	2.881723	2.147992	1.102419
H	4.897305	1.495956	-0.299278
H	3.808772	0.728871	-1.452761
H	3.715821	2.457618	-1.184590
H	-1.453409	3.179046	-0.260184
H	-3.272923	2.302935	1.404621

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	1.694188
S1	C14	1.717667
O2	C12	1.214208
N3	C12	1.382966
N3	C9	1.447383
C4	C6	1.527401
C4	H16	1.095483
C4	H15	1.093202
C4	C5	1.526114
C5	H18	1.094611
C5	C7	1.524654
C5	H17	1.093824
C6	C8	1.528049
C6	H20	1.094999
C6	H19	1.093280
C7	H21	1.094778
C7	C9	1.525173
C7	H22	1.094326
C8	H23	1.094946
C8	H24	1.094143
C8	C10	1.527346
C9	H26	1.089326
C9	H25	1.093448
C10	H28	1.093567
C10	H27	1.092458
C10	C11	1.522810
C11	H29	1.092342
C11	H30	1.090683
C11	H31	1.089939
C12	C13	1.462504
C13	C14	1.338942
C13	H32	1.078494
C14	H33	1.079520

Total SCF energy

	Value	Units
Total Energy	-958.84465148	Eh
Nuclear Repulsion	1057.80021911	Eh
Electronic Energy	-2016.64487059	Eh
One Electron Energy	-3410.15254051	Eh
Two Electron Energy	1393.50766993	Eh
Potential Energy	-1914.36820145	Eh
Kinetic Energy	955.52354997	Eh
Virial Ratio	2.00347569
Dispersion correction	-0.015482618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.51887	-25.51221	-0.99334
y	-5.27365	4.92767	-0.34598
z	2.01518	-1.09983	0.91535
μ [Debye]			3.54423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84465148	Eh
Final Single Point Energy	-958.8601341
Nuclear Repulsion	1057.80021911	Eh
Dispersion correction	-0.015482618	Eh

Report data

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