octhilinone_CONF82_gas

Title:	octhilinone_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380286
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_CONF82_gas
S	-1.451094	1.119416	0.815308
O	-2.267013	-0.225650	-2.607968
N	-1.804559	-0.038349	-0.368945
C	2.018048	-2.219330	-0.425111
C	0.579927	-1.899062	-0.826730
C	2.640815	-1.240674	0.570449
C	-0.409906	-1.962733	0.329880
C	2.677734	0.202070	0.078109
C	-1.796895	-1.447575	-0.035290
C	3.362453	1.169069	1.039679
C	2.617719	1.348880	2.356583
C	-2.018366	0.463232	-1.642992
C	-1.887533	1.919782	-1.575121
C	-1.590246	2.373162	-0.351122
H	2.633385	-2.243900	-1.329423
H	2.061679	-3.229535	-0.005963
H	0.258769	-2.597025	-1.604557
H	0.543404	-0.911674	-1.292608
H	3.662819	-1.567666	0.787300
H	2.109963	-1.296201	1.524845
H	-0.035936	-1.399362	1.190364
H	-0.511178	-2.996006	0.674681
H	1.661001	0.563320	-0.107820
H	3.189021	0.232348	-0.889498
H	-2.501339	-1.627321	0.781049
H	-2.183303	-1.963885	-0.914364
H	4.384373	0.830832	1.237036
H	3.457877	2.141730	0.550023
H	3.076123	2.124955	2.969948
H	1.578670	1.635271	2.179800
H	2.606890	0.434123	2.949845
H	-2.018008	2.540003	-2.447807
H	-1.441476	3.397706	-0.045446

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	1.693462
S1	C14	1.718081
O2	C12	1.211430
N3	C12	1.385818
N3	C9	1.448207
C4	C5	1.527109
C4	H15	1.094086
C4	H16	1.094579
C4	C6	1.528642
C5	C7	1.523670
C5	H17	1.093302
C5	H18	1.092388
C6	C8	1.524884
C6	H19	1.094733
C6	H20	1.093508
C7	H22	1.093982
C7	H21	1.094383
C7	C9	1.523967
C8	H24	1.094803
C8	C10	1.525957
C8	H23	1.094905
C9	H26	1.090256
C9	H25	1.093142
C10	H27	1.094383
C10	H28	1.093132
C10	C11	1.523547
C11	H31	1.090347
C11	H29	1.090249
C11	H30	1.092197
C12	C13	1.463988
C13	H32	1.078554
C13	C14	1.338696
C14	H33	1.079472

Total SCF energy

	Value	Units
Total Energy	-958.84380986	Eh
Nuclear Repulsion	1056.94855818	Eh
Electronic Energy	-2015.79236804	Eh
One Electron Energy	-3408.10796433	Eh
Two Electron Energy	1392.31559629	Eh
Potential Energy	-1914.37967840	Eh
Kinetic Energy	955.53586854	Eh
Virial Ratio	2.00346187
Dispersion correction	-0.015283664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.05373	-21.60976	0.44397
y	-6.45575	6.95572	0.49997
z	7.45327	-6.29949	1.15378
μ [Debye]			3.38955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84380986	Eh
Final Single Point Energy	-958.85909352
Nuclear Repulsion	1056.94855818	Eh
Dispersion correction	-0.015283664	Eh

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