octhilinone_CONF20_water

Title:	octhilinone_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380083
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_CONF20_water
S	-3.281686	-0.551186	0.406742
O	-0.716106	1.647049	-1.258833
N	-1.962487	-0.157559	-0.578133
C	1.587758	-0.753620	0.191735
C	0.387661	-1.461042	0.809037
C	2.516228	-0.159810	1.244991
C	-0.522944	-2.149539	-0.199835
C	3.635594	0.704783	0.675532
C	-1.188086	-1.216268	-1.203655
C	4.626533	-0.044460	-0.207435
C	5.763499	0.843736	-0.688873
C	-1.646023	1.177539	-0.606122
C	-2.591209	1.897998	0.230131
C	-3.496148	1.097781	0.814467
H	1.250716	0.047841	-0.471864
H	2.134094	-1.462232	-0.438766
H	-0.190039	-0.746722	1.406262
H	0.742316	-2.216131	1.516876
H	2.947866	-0.966087	1.847941
H	1.921515	0.446828	1.935530
H	-1.288250	-2.724186	0.330511
H	0.047251	-2.881907	-0.778052
H	4.182204	1.167331	1.503597
H	3.198037	1.532165	0.105334
H	-1.835884	-1.785574	-1.872619
H	-0.449246	-0.723092	-1.832463
H	5.034625	-0.894386	0.349051
H	4.111470	-0.468904	-1.073520
H	6.329706	1.254133	0.149682
H	6.463839	0.295450	-1.320404
H	5.387108	1.686575	-1.272137
H	-2.547688	2.969146	0.354483
H	-4.303290	1.380335	1.474168

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	C14	1.712112
S1	N3	1.692692
O2	C12	1.229316
N3	C12	1.372377
N3	C9	1.453217
C4	C6	1.524472
C4	H15	1.093755
C4	H16	1.094598
C4	C5	1.523726
C5	H18	1.094064
C5	C7	1.523500
C5	H17	1.095750
C6	H19	1.095419
C6	C8	1.524725
C6	H20	1.094777
C7	H21	1.094157
C7	C9	1.523504
C7	H22	1.093536
C8	H23	1.094726
C8	H24	1.095967
C8	C10	1.524125
C9	H26	1.088350
C9	H25	1.091451
C10	H28	1.093410
C10	H27	1.094801
C10	C11	1.520975
C11	H30	1.090837
C11	H29	1.091875
C11	H31	1.091900
C12	C13	1.453189
C13	C14	1.341906
C13	H32	1.079220
C14	H33	1.080056

Solvation input


CPCM Dielectric	-0.02447439Eh
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	-958.85549410	Eh
Nuclear Repulsion	1019.46640513	Eh
Electronic Energy	-1978.32189924	Eh
One Electron Energy	-3333.80410371	Eh
Two Electron Energy	1355.48220447	Eh
Potential Energy	-1914.38136327	Eh
Kinetic Energy	955.52586917	Eh
Virial Ratio	2.00348460
Dispersion correction	-0.013551538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.31007	-32.77127	-1.46121
y	-3.93040	2.58284	-1.34756
z	1.80662	-0.67683	1.12980
μ [Debye]			5.81148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8554941	Eh
Final Single Point Energy	-958.86904564
CPCM Dielectric	-0.02447439	Eh
Nuclear Repulsion	1019.46640513	Eh
Dispersion correction	-0.013551538	Eh

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