octhilinone_CONF110_gas

Title:	octhilinone_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380444
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_CONF110_gas
S	-2.422661	0.318497	0.935721
O	-0.278528	0.728943	-2.136191
N	-1.566755	-0.146758	-0.449284
C	1.584787	-1.936440	-0.354251
C	0.509937	-1.963567	0.728943
C	2.960394	-1.463654	0.132575
C	-0.857304	-2.428656	0.240015
C	3.221515	0.034004	-0.019180
C	-1.492506	-1.541895	-0.827762
C	2.340099	0.951697	0.818806
C	2.698031	2.419683	0.638574
C	-0.939997	0.883246	-1.131016
C	-1.221235	2.128071	-0.415883
C	-1.981704	1.957847	0.672986
H	1.273416	-1.305346	-1.191548
H	1.675261	-2.948599	-0.761528
H	0.412469	-0.983516	1.201079
H	0.832584	-2.638566	1.527221
H	3.732336	-1.989907	-0.434446
H	3.108206	-1.762318	1.176540
H	-1.535222	-2.516281	1.095070
H	-0.782329	-3.436386	-0.180063
H	3.110011	0.305480	-1.074132
H	4.268820	0.231029	0.233521
H	-2.493868	-1.908288	-1.070686
H	-0.916985	-1.563835	-1.752174
H	1.291499	0.812870	0.549058
H	2.423150	0.676434	1.875236
H	3.731842	2.617225	0.927683
H	2.584166	2.722440	-0.403605
H	2.058008	3.064887	1.241296
H	-0.832973	3.074478	-0.757852
H	-2.323329	2.713399	1.364014

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	1.693303
S1	C14	1.717830
O2	C12	1.213148
N3	C12	1.385097
N3	C9	1.447469
C4	H16	1.094772
C4	H15	1.093754
C4	C6	1.533891
C4	C5	1.526220
C5	H18	1.094062
C5	C7	1.524699
C5	H17	1.092205
C6	C8	1.527807
C6	H20	1.095861
C6	H19	1.092863
C7	H21	1.094701
C7	H22	1.094352
C7	C9	1.526425
C8	H23	1.095014
C8	H24	1.095228
C8	C10	1.523573
C9	H26	1.089148
C9	H25	1.093610
C10	H28	1.094857
C10	H27	1.091604
C10	C11	1.521704
C11	H30	1.091221
C11	H29	1.091500
C11	H31	1.090501
C12	C13	1.462908
C13	C14	1.339001
C13	H32	1.078599
C14	H33	1.079392

Total SCF energy

	Value	Units
Total Energy	-958.84270683	Eh
Nuclear Repulsion	1076.98798683	Eh
Electronic Energy	-2035.83069366	Eh
One Electron Energy	-3448.42460723	Eh
Two Electron Energy	1412.59391357	Eh
Potential Energy	-1914.37236364	Eh
Kinetic Energy	955.52965680	Eh
Virial Ratio	2.00346724
Dispersion correction	-0.016622290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.36665	-21.07817	-0.71153
y	-4.82057	4.69407	-0.12650
z	3.37222	-2.25357	1.11865
μ [Debye]			3.38512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84270683	Eh
Final Single Point Energy	-958.85932913
Nuclear Repulsion	1076.98798683	Eh
Dispersion correction	-0.016622290	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License