octhilinone_CONF494_octanol

Title:	octhilinone_CONF494_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380167
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_CONF494_octanol
S	-3.205299	-0.332619	-1.091392
O	-1.391776	1.626756	1.561240
N	-2.053418	-0.012362	0.106839
C	2.011751	-1.568561	0.927473
C	1.317575	-1.756291	-0.421259
C	2.518216	-0.153587	1.201270
C	0.155758	-0.803526	-0.687941
C	3.505679	0.394807	0.174177
C	-0.955758	-0.931697	0.343250
C	4.802489	-0.399057	0.065366
C	5.805683	0.239922	-0.882818
C	-2.166298	1.218356	0.704208
C	-3.329553	1.895545	0.149617
C	-3.948502	1.184186	-0.805359
H	2.841068	-2.278873	0.989099
H	1.333245	-1.855573	1.736628
H	0.957947	-2.787854	-0.490598
H	2.045122	-1.646174	-1.230283
H	2.991607	-0.141426	2.188416
H	1.667457	0.531275	1.279986
H	-0.248272	-1.008574	-1.683568
H	0.505003	0.232533	-0.708353
H	3.746161	1.428501	0.443521
H	3.033033	0.451875	-0.812662
H	-0.590846	-0.714589	1.346657
H	-1.348515	-1.950940	0.368190
H	5.251005	-0.495506	1.059685
H	4.592435	-1.418763	-0.270784
H	5.402564	0.320719	-1.894659
H	6.075981	1.246898	-0.557517
H	6.727137	-0.341710	-0.944572
H	-3.639178	2.875039	0.481226
H	-4.826258	1.459465	-1.371965

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	1.692676
S1	C14	1.713144
O2	C12	1.225226
N3	C12	1.372683
N3	C9	1.451180
C4	H16	1.094293
C4	H15	1.093667
C4	C6	1.527620
C4	C5	1.528464
C5	C7	1.526008
C5	H17	1.094652
C5	H18	1.093604
C6	H19	1.094853
C6	C8	1.526676
C6	H20	1.094999
C7	H21	1.093873
C7	C9	1.521595
C7	H22	1.093530
C8	H23	1.094943
C8	H24	1.095674
C8	C10	1.524394
C9	H25	1.089551
C9	H26	1.092582
C10	H28	1.094038
C10	H27	1.095052
C10	C11	1.521100
C11	H30	1.092192
C11	H29	1.092179
C11	H31	1.091415
C12	C13	1.455788
C13	H32	1.079463
C13	C14	1.342054
C14	H33	1.080406

Solvation input


CPCM Dielectric	-0.01988117Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.86261404	Eh
Nuclear Repulsion	1007.41395299	Eh
Electronic Energy	-1966.27656702	Eh
One Electron Energy	-3309.41007129	Eh
Two Electron Energy	1343.13350426	Eh
Potential Energy	-1914.37130334	Eh
Kinetic Energy	955.50868931	Eh
Virial Ratio	2.00351009
Dispersion correction	-0.013548839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.34263	-35.28039	-0.93776
y	-5.75688	4.71103	-1.04586
z	-0.06504	-1.45022	-1.51526
μ [Debye]			5.25189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86261404	Eh
Final Single Point Energy	-958.87616287
CPCM Dielectric	-0.01988117	Eh
Nuclear Repulsion	1007.41395299	Eh
Dispersion correction	-0.013548839	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License