octhilinone_CONF22_water

Title:	octhilinone_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380074
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_CONF22_water
S	-2.712779	0.147421	-1.254947
O	-0.945838	0.528969	2.052040
N	-1.959576	-0.341679	0.184773
C	1.507617	-1.608975	0.523402
C	0.649586	-1.536908	-0.734583
C	2.817430	-0.832358	0.420344
C	-0.665276	-2.300762	-0.635012
C	2.626005	0.676608	0.290762
C	-1.651233	-1.747952	0.387503
C	3.912732	1.478555	0.463308
C	4.959323	1.201153	-0.606624
C	-1.526250	0.687457	0.981021
C	-1.885734	1.948253	0.351496
C	-2.513047	1.792048	-0.824471
H	1.728864	-2.659808	0.737222
H	0.948553	-1.232841	1.384542
H	1.219432	-1.945717	-1.574400
H	0.445274	-0.494422	-0.996980
H	3.399872	-1.214357	-0.423978
H	3.414015	-1.034828	1.316001
H	-0.474446	-3.342693	-0.363361
H	-1.143179	-2.332604	-1.618386
H	1.895941	1.003225	1.039077
H	2.187334	0.918755	-0.682358
H	-1.263447	-1.833577	1.400680
H	-2.579093	-2.321660	0.358070
H	3.669391	2.544498	0.454670
H	4.337379	1.273505	1.451074
H	5.835086	1.838512	-0.476669
H	5.306879	0.167459	-0.582766
H	4.561380	1.390810	-1.605751
H	-1.661178	2.901654	0.804035
H	-2.886546	2.562859	-1.482088

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	1.696858
S1	C14	1.711724
O2	C12	1.228445
N3	C12	1.371460
N3	C9	1.453884
C4	H16	1.093431
C4	C6	1.526226
C4	H15	1.094952
C4	C5	1.524446
C5	H18	1.094245
C5	C7	1.523893
C5	H17	1.094140
C6	H20	1.095038
C6	H19	1.094551
C6	C8	1.526569
C7	H21	1.093540
C7	H22	1.093814
C7	C9	1.524220
C8	H24	1.094546
C8	C10	1.525961
C8	H23	1.095284
C9	H25	1.088227
C9	H26	1.091298
C10	H27	1.093400
C10	H28	1.094556
C10	C11	1.522189
C11	H29	1.090906
C11	H31	1.092055
C11	H30	1.090820
C12	C13	1.454351
C13	H32	1.078977
C13	C14	1.341946
C14	H33	1.079866

Solvation input


CPCM Dielectric	-0.02360707Eh
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	-958.85416209	Eh
Nuclear Repulsion	1042.71150568	Eh
Electronic Energy	-2001.56566778	Eh
One Electron Energy	-3380.31199038	Eh
Two Electron Energy	1378.74632260	Eh
Potential Energy	-1914.37355131	Eh
Kinetic Energy	955.51938921	Eh
Virial Ratio	2.00349001
Dispersion correction	-0.014696385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.33248	-28.23950	-0.90702
y	-3.71126	3.51466	-0.19661
z	-0.88484	-1.14172	-2.02657
μ [Debye]			5.66559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85416209	Eh
Final Single Point Energy	-958.86885848
CPCM Dielectric	-0.02360707	Eh
Nuclear Repulsion	1042.71150568	Eh
Dispersion correction	-0.014696385	Eh

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