octhilinone_CONF7_octanol

Title:	octhilinone_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380139
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_CONF7_octanol
S	-2.837093	0.117299	0.869407
O	-0.511974	0.709491	-2.036130
N	-1.858941	-0.274686	-0.459672
C	1.528856	-1.781652	-0.435476
C	0.490217	-1.785675	0.680671
C	2.864183	-1.156905	-0.038356
C	-0.842637	-2.415567	0.292657
C	2.790062	0.336180	0.265657
C	-1.617270	-1.668995	-0.787731
C	4.158445	0.965151	0.497238
C	4.084898	2.451735	0.810285
C	-1.255357	0.798935	-1.066795
C	-1.660257	2.012511	-0.370584
C	-2.488108	1.781094	0.659043
H	1.143569	-1.248617	-1.308935
H	1.700712	-2.813949	-0.758929
H	0.316675	-0.768294	1.043722
H	0.891568	-2.338603	1.535822
H	3.576323	-1.313899	-0.855213
H	3.277767	-1.687224	0.826911
H	-1.469560	-2.513915	1.184164
H	-0.685277	-3.435024	-0.071657
H	2.165442	0.511117	1.147534
H	2.288024	0.847740	-0.563766
H	-2.574668	-2.162600	-0.968063
H	-1.082158	-1.672465	-1.735909
H	4.663836	0.445529	1.317783
H	4.783051	0.809916	-0.388252
H	3.502668	2.640193	1.714708
H	5.077198	2.878543	0.965890
H	3.613967	3.007182	-0.003453
H	-1.314737	2.989479	-0.672374
H	-2.931712	2.505156	1.326577

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	1.696138
S1	C14	1.712967
O2	C12	1.224838
N3	C12	1.373162
N3	C9	1.452627
C4	C6	1.526798
C4	H16	1.095351
C4	H15	1.093391
C4	C5	1.524654
C5	H18	1.094575
C5	C7	1.524408
C5	H17	1.094069
C6	H20	1.095891
C6	C8	1.525523
C6	H19	1.095010
C7	H21	1.094299
C7	H22	1.093974
C7	C9	1.524685
C8	H23	1.094742
C8	C10	1.523715
C8	H24	1.096211
C9	H26	1.088760
C9	H25	1.092143
C10	C11	1.520967
C10	H28	1.094679
C10	H27	1.094861
C11	H30	1.091347
C11	H29	1.092012
C11	H31	1.092001
C12	C13	1.456510
C13	C14	1.341277
C13	H32	1.079318
C14	H33	1.080117

Solvation input


CPCM Dielectric	-0.01896190Eh
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	-958.86425640	Eh
Nuclear Repulsion	1040.30404379	Eh
Electronic Energy	-1999.16830019	Eh
One Electron Energy	-3375.46234456	Eh
Two Electron Energy	1376.29404437	Eh
Potential Energy	-1914.37309427	Eh
Kinetic Energy	955.50883787	Eh
Virial Ratio	2.00351166
Dispersion correction	-0.014347734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.45016	-26.61317	-1.16301
y	-3.30555	2.97024	-0.33531
z	3.55548	-1.88390	1.67158
μ [Debye]			5.24572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8642564	Eh
Final Single Point Energy	-958.87860413
CPCM Dielectric	-0.0189619	Eh
Nuclear Repulsion	1040.30404379	Eh
Dispersion correction	-0.014347734	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License