octhilinone_CONF455_water

Title:	octhilinone_CONF455_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380020
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_CONF455_water
S	-1.659203	1.742954	0.174191
O	-3.420468	-1.162087	-1.449174
N	-1.823455	0.268287	-0.644332
C	2.149325	-1.747550	-0.396601
C	0.856380	-2.354785	0.143751
C	2.774358	-0.685872	0.500414
C	-0.278589	-1.366669	0.398540
C	4.106959	-0.183768	-0.044267
C	-0.667460	-0.586813	-0.849092
C	4.750908	0.928727	0.777490
C	5.127037	0.517327	2.193929
C	-3.116658	-0.099918	-0.909477
C	-4.004926	0.957248	-0.455897
C	-3.356610	1.972320	0.136957
H	1.982472	-1.328277	-1.394095
H	2.870943	-2.557670	-0.538742
H	1.070776	-2.877202	1.080093
H	0.506800	-3.119986	-0.555496
H	2.906766	-1.101859	1.504134
H	2.094578	0.166006	0.612296
H	-0.006440	-0.671078	1.197560
H	-1.152578	-1.916570	0.756074
H	3.953874	0.177622	-1.066154
H	4.804529	-1.024892	-0.123609
H	-0.917315	-1.266081	-1.664164
H	0.154330	0.035153	-1.206935
H	5.649366	1.271990	0.257656
H	4.076524	1.789808	0.814119
H	4.253433	0.258279	2.793261
H	5.792111	-0.348870	2.190516
H	5.644730	1.324711	2.713772
H	-5.075230	0.905744	-0.584939
H	-3.780188	2.870987	0.560680

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	1.713238
S1	N3	1.694580
O2	C12	1.229543
N3	C12	1.370493
N3	C9	1.452394
C4	H16	1.094181
C4	H15	1.094817
C4	C6	1.523963
C4	C5	1.527227
C5	H17	1.093445
C5	C7	1.526252
C5	H18	1.093931
C6	H20	1.095589
C6	C8	1.524668
C6	H19	1.094546
C7	H21	1.093776
C7	H22	1.092739
C7	C9	1.521835
C8	H24	1.095622
C8	C10	1.525647
C8	H23	1.094665
C9	H25	1.090034
C9	H26	1.090978
C10	H28	1.094347
C10	H27	1.093290
C10	C11	1.522177
C11	H31	1.090922
C11	H29	1.090637
C11	H30	1.092077
C12	C13	1.453394
C13	C14	1.342446
C13	H32	1.079285
C14	H33	1.080075

Solvation input


CPCM Dielectric	-0.02602113Eh
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	-958.85528585	Eh
Nuclear Repulsion	996.75497438	Eh
Electronic Energy	-1955.61026023	Eh
One Electron Energy	-3287.69701589	Eh
Two Electron Energy	1332.08675566	Eh
Potential Energy	-1914.36941997	Eh
Kinetic Energy	955.51413412	Eh
Virial Ratio	2.00349671
Dispersion correction	-0.012782654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.51083	-31.44338	1.06745
y	-7.16601	8.85668	1.69067
z	6.96672	-5.89636	1.07036
μ [Debye]			5.76460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85528585	Eh
Final Single Point Energy	-958.8680685
CPCM Dielectric	-0.02602113	Eh
Nuclear Repulsion	996.75497438	Eh
Dispersion correction	-0.012782654	Eh

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