octhilinone_CONF429_gas

Title:	octhilinone_CONF429_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380341
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_CONF429_gas
S	-1.449578	1.100723	-1.312166
O	-3.310831	-1.176320	1.035187
N	-2.020696	-0.353901	-0.663675
C	0.936625	-0.473184	0.837542
C	0.854037	-1.404092	-0.371606
C	2.047567	0.566774	0.739849
C	-0.415680	-2.259369	-0.418974
C	3.455534	-0.009222	0.648631
C	-1.581911	-1.636435	-1.177612
C	4.534801	1.066404	0.626226
C	5.942272	0.496411	0.527548
C	-2.835237	-0.228982	0.446629
C	-2.986159	1.198267	0.731094
C	-2.306857	1.984520	-0.115028
H	1.074909	-1.078294	1.739740
H	-0.011604	0.049314	0.978594
H	1.723130	-2.065911	-0.365046
H	0.945227	-0.818463	-1.294575
H	1.990787	1.225495	1.612095
H	1.858548	1.205032	-0.130398
H	-0.741369	-2.511050	0.592993
H	-0.204606	-3.211406	-0.913335
H	3.552434	-0.627915	-0.249211
H	3.629629	-0.680565	1.497026
H	-2.443195	-2.304995	-1.148194
H	-1.318630	-1.505086	-2.229738
H	4.353106	1.741498	-0.215594
H	4.451005	1.681520	1.527217
H	6.165691	-0.154549	1.374274
H	6.067062	-0.095106	-0.380943
H	6.694830	1.285015	0.512002
H	-3.590256	1.551597	1.551817
H	-2.257833	3.062849	-0.117571

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	1.691936
S1	C14	1.717313
O2	C12	1.212452
N3	C12	1.382699
N3	C9	1.449675
C4	H15	1.095099
C4	C6	1.524877
C4	C5	1.528218
C4	H16	1.091805
C5	C7	1.531641
C5	H18	1.096881
C5	H17	1.092415
C6	H19	1.094509
C6	H20	1.095642
C6	C8	1.523963
C7	H21	1.092471
C7	H22	1.093307
C7	C9	1.524360
C8	H24	1.095803
C8	H23	1.094665
C8	C10	1.523906
C9	H26	1.092492
C9	H25	1.090710
C10	C11	1.521711
C10	H28	1.094155
C10	H27	1.094270
C11	H31	1.090175
C11	H30	1.091247
C11	H29	1.091151
C12	C13	1.463126
C13	H32	1.078592
C13	C14	1.339988
C14	H33	1.079446

Total SCF energy

	Value	Units
Total Energy	-958.84249178	Eh
Nuclear Repulsion	1029.22758622	Eh
Electronic Energy	-1988.07007800	Eh
One Electron Energy	-3352.69522562	Eh
Two Electron Energy	1364.62514762	Eh
Potential Energy	-1914.37628784	Eh
Kinetic Energy	955.53379606	Eh
Virial Ratio	2.00346267
Dispersion correction	-0.014181955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.25758	-29.49664	0.76094
y	-3.08793	3.95397	0.86605
z	4.18149	-4.92665	-0.74515
μ [Debye]			3.48915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84249178	Eh
Final Single Point Energy	-958.85667374
Nuclear Repulsion	1029.22758622	Eh
Dispersion correction	-0.014181955	Eh

Report data

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