octhilinone_CONF405_water

Title:	octhilinone_CONF405_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380031
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_CONF405_water
S	-3.413156	-0.675895	0.556057
O	-2.319594	1.857256	-2.008463
N	-2.404346	0.056847	-0.593129
C	2.234430	-0.294094	1.281438
C	1.297663	-0.579552	0.113313
C	3.654881	-0.821799	1.094141
C	-0.118733	-0.080996	0.370463
C	4.433889	-0.132922	-0.021195
C	-1.047930	-0.425848	-0.783322
C	5.857430	-0.655222	-0.200975
C	6.774077	-0.391881	0.985841
C	-2.926304	1.178603	-1.182211
C	-4.269252	1.393050	-0.668654
C	-4.632282	0.487544	0.253366
H	1.809580	-0.740478	2.185645
H	2.270339	0.784961	1.465142
H	1.275557	-1.658241	-0.074829
H	1.677574	-0.116344	-0.801740
H	3.619300	-1.899481	0.899603
H	4.190345	-0.703306	2.039786
H	-0.112438	1.002306	0.518826
H	-0.499012	-0.524589	1.296094
H	4.466225	0.944739	0.174360
H	3.901694	-0.252399	-0.968618
H	-1.079523	-1.505483	-0.942075
H	-0.687557	0.016981	-1.711295
H	5.824948	-1.729491	-0.407145
H	6.290687	-0.191108	-1.090891
H	6.821594	0.674025	1.218023
H	6.443478	-0.910028	1.886757
H	7.791128	-0.727011	0.777870
H	-4.891210	2.208884	-1.003290
H	-5.569005	0.426836	0.787132

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	1.695652
S1	C14	1.712157
O2	C12	1.229374
N3	C12	1.370326
N3	C9	1.452251
C4	H16	1.095170
C4	C6	1.526838
C4	H15	1.094233
C4	C5	1.524315
C5	H18	1.093717
C5	C7	1.523438
C5	H17	1.095197
C6	H20	1.093164
C6	H19	1.095678
C6	C8	1.524919
C7	H22	1.094614
C7	C9	1.521036
C7	H21	1.093432
C8	H23	1.095737
C8	H24	1.093214
C8	C10	1.526954
C9	H26	1.089541
C9	H25	1.091702
C10	C11	1.522538
C10	H27	1.094356
C10	H28	1.093190
C11	H29	1.091935
C11	H31	1.090851
C11	H30	1.090606
C12	C13	1.453698
C13	C14	1.342331
C13	H32	1.079073
C14	H33	1.079834

Solvation input


CPCM Dielectric	-0.02623670Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.85593520	Eh
Nuclear Repulsion	963.34802090	Eh
Electronic Energy	-1922.20395610	Eh
One Electron Energy	-3221.06131689	Eh
Two Electron Energy	1298.85736079	Eh
Potential Energy	-1914.37420899	Eh
Kinetic Energy	955.51827379	Eh
Virial Ratio	2.00349304
Dispersion correction	-0.011760826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.99517	-41.59830	-0.60313
y	-4.55082	3.07409	-1.47674
z	5.93041	-4.30422	1.62619
μ [Debye]			5.79006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8559352	Eh
Final Single Point Energy	-958.86769603
CPCM Dielectric	-0.0262367	Eh
Nuclear Repulsion	963.3480209	Eh
Dispersion correction	-0.011760826	Eh

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