octhilinone_CONF37_water

Title:	octhilinone_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380038
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_CONF37_water
S	-2.176665	0.104608	-1.620069
O	-1.870433	0.476127	2.116041
N	-2.067586	-0.384485	-0.001823
C	1.086250	-0.870955	-0.015343
C	0.539158	-2.272682	0.234521
C	2.564690	-0.745374	0.331113
C	-0.855431	-2.559140	-0.313641
C	3.094369	0.669084	0.136541
C	-2.010448	-1.800331	0.325972
C	4.568713	0.824945	0.484886
C	5.070292	2.247193	0.285247
C	-1.971934	0.641880	0.901198
C	-2.006291	1.903352	0.180660
C	-2.111323	1.748202	-1.148387
H	0.534853	-0.136371	0.575336
H	0.936390	-0.596580	-1.065138
H	0.553814	-2.482070	1.309062
H	1.221952	-2.997175	-0.220114
H	3.145591	-1.442353	-0.282584
H	2.721426	-1.052558	1.370997
H	-1.075633	-3.618083	-0.159428
H	-0.865322	-2.417625	-1.399437
H	2.505155	1.361691	0.747808
H	2.934975	0.975543	-0.903209
H	-1.950571	-1.862380	1.411750
H	-2.956071	-2.262261	0.036111
H	4.730120	0.522098	1.523965
H	5.161977	0.138269	-0.126561
H	6.126285	2.343111	0.541080
H	4.953859	2.565769	-0.752462
H	4.516486	2.952789	0.907704
H	-1.945926	2.856189	0.684072
H	-2.156124	2.518742	-1.903995

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	1.711185
S1	N3	1.694057
O2	C12	1.230293
N3	C9	1.454419
N3	C12	1.370409
C4	C6	1.523676
C4	H16	1.095358
C4	H15	1.092041
C4	C5	1.525313
C5	H17	1.094850
C5	C7	1.525588
C5	H18	1.094436
C6	C8	1.522862
C6	H20	1.095576
C6	H19	1.095377
C7	H22	1.095024
C7	H21	1.092534
C7	C9	1.522813
C8	C10	1.522934
C8	H24	1.095629
C8	H23	1.095685
C9	H26	1.091605
C9	H25	1.089197
C10	C11	1.521258
C10	H27	1.094282
C10	H28	1.094237
C11	H30	1.091736
C11	H31	1.091796
C11	H29	1.090767
C12	C13	1.453158
C13	H32	1.079336
C13	C14	1.342188
C14	H33	1.080131

Solvation input


CPCM Dielectric	-0.02602898Eh
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	-958.85509765	Eh
Nuclear Repulsion	1026.53736319	Eh
Electronic Energy	-1985.39246084	Eh
One Electron Energy	-3347.71324892	Eh
Two Electron Energy	1362.32078808	Eh
Potential Energy	-1914.37563125	Eh
Kinetic Energy	955.52053360	Eh
Virial Ratio	2.00348979
Dispersion correction	-0.013674118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.62250	-27.66750	-0.04500
y	-2.49890	2.21509	-0.28380
z	2.14344	-4.43509	-2.29164
μ [Debye]			5.87050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85509765	Eh
Final Single Point Energy	-958.86877177
CPCM Dielectric	-0.02602898	Eh
Nuclear Repulsion	1026.53736319	Eh
Dispersion correction	-0.013674118	Eh

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