octhilinone_CONF517_octanol

Title:	octhilinone_CONF517_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380161
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_CONF517_octanol
S	-3.448191	-0.345748	0.802448
O	-2.048638	1.225213	-2.320588
N	-2.315398	-0.017133	-0.414979
C	2.144700	-0.172397	-0.410994
C	1.292368	-0.405267	0.833364
C	3.599387	-0.614434	-0.260201
C	-0.125450	0.150607	0.731087
C	4.399875	0.211548	0.742648
C	-0.968364	-0.549943	-0.326769
C	5.893912	-0.102695	0.756066
C	6.229428	-1.518656	1.203719
C	-2.746154	0.854761	-1.384629
C	-4.123135	1.227374	-1.092564
C	-4.596487	0.665193	0.029565
H	2.116223	0.890645	-0.675109
H	1.709358	-0.705887	-1.260850
H	1.768781	0.060380	1.699406
H	1.251428	-1.477783	1.053121
H	4.086962	-0.545189	-1.238191
H	3.624997	-1.673698	0.014595
H	-0.089152	1.221177	0.509709
H	-0.615114	0.050117	1.704182
H	4.000651	0.073843	1.752373
H	4.267264	1.272834	0.507493
H	-1.024007	-1.622657	-0.127188
H	-0.533136	-0.436293	-1.318721
H	6.310080	0.073142	-0.241012
H	6.395191	0.606618	1.420539
H	5.836946	-2.272232	0.519423
H	7.309156	-1.667308	1.258992
H	5.819873	-1.728373	2.194431
H	-4.684170	1.895995	-1.727631
H	-5.578892	0.781117	0.463571

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	1.695092
S1	C14	1.714040
O2	C12	1.224656
N3	C9	1.451264
N3	C12	1.373307
C4	H16	1.093796
C4	C6	1.527825
C4	H15	1.095731
C4	C5	1.526147
C5	C7	1.526324
C5	H18	1.095564
C5	H17	1.092623
C6	H20	1.094627
C6	H19	1.094983
C6	C8	1.526019
C7	H21	1.093822
C7	C9	1.523264
C7	H22	1.093976
C8	C10	1.526786
C8	H23	1.094480
C8	H24	1.095085
C9	H26	1.089178
C9	H25	1.092540
C10	H28	1.093586
C10	H27	1.094659
C10	C11	1.522468
C11	H29	1.090954
C11	H30	1.091313
C11	H31	1.092349
C12	C13	1.456097
C13	C14	1.341374
C13	H32	1.079409
C14	H33	1.080240

Solvation input


CPCM Dielectric	-0.02057105Eh
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	-958.86318006	Eh
Nuclear Repulsion	972.52100155	Eh
Electronic Energy	-1931.38418161	Eh
One Electron Energy	-3239.48058385	Eh
Two Electron Energy	1308.09640223	Eh
Potential Energy	-1914.36931318	Eh
Kinetic Energy	955.50613313	Eh
Virial Ratio	2.00351337
Dispersion correction	-0.012170076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.54513	-40.25127	-0.70614
y	-4.85237	4.09667	-0.75569
z	6.11264	-4.32233	1.79031
μ [Debye]			5.25539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86318006	Eh
Final Single Point Energy	-958.87535013
CPCM Dielectric	-0.02057105	Eh
Nuclear Repulsion	972.52100155	Eh
Dispersion correction	-0.012170076	Eh

Report data

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