octhilinone_CONF453_water

Title:	octhilinone_CONF453_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380021
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_CONF453_water
S	-2.733425	-0.098697	1.041881
O	-1.274036	0.579623	-2.364017
N	-2.035481	-0.452833	-0.461181
C	1.057791	0.024944	0.603964
C	0.953288	-1.203179	-0.298584
C	2.050617	1.069914	0.101936
C	-0.227801	-2.125083	0.013968
C	3.480208	0.575535	-0.103873
C	-1.520727	-1.787552	-0.717304
C	4.144846	0.033415	1.155906
C	5.603425	-0.337201	0.928734
C	-1.803806	0.641837	-1.257103
C	-2.295837	1.827338	-0.574187
C	-2.798400	1.565479	0.642601
H	1.323391	-0.300155	1.614746
H	0.086531	0.513390	0.707951
H	1.875908	-1.780879	-0.204415
H	0.905259	-0.893173	-1.346802
H	2.064561	1.908875	0.804861
H	1.675986	1.475071	-0.843859
H	-0.403529	-2.161109	1.093772
H	0.015148	-3.148833	-0.279652
H	4.080350	1.405984	-0.489336
H	3.505136	-0.192254	-0.883723
H	-2.295855	-2.511313	-0.460718
H	-1.374663	-1.860340	-1.794183
H	4.076731	0.781013	1.952507
H	3.603147	-0.845150	1.518205
H	5.702184	-1.103116	0.156861
H	6.186264	0.528113	0.606550
H	6.067362	-0.725609	1.836444
H	-2.242999	2.809836	-1.017828
H	-3.227003	2.263824	1.346479

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	1.712638
S1	N3	1.694619
O2	C12	1.228733
N3	C9	1.453288
N3	C12	1.373123
C4	C5	1.527678
C4	H15	1.094492
C4	C6	1.526335
C4	H16	1.092126
C5	H17	1.092627
C5	C7	1.530545
C5	H18	1.094153
C6	H19	1.094602
C6	C8	1.526597
C6	H20	1.095002
C7	H22	1.092383
C7	H21	1.094603
C7	C9	1.523267
C8	C10	1.524034
C8	H23	1.094714
C8	H24	1.094663
C9	H25	1.091096
C9	H26	1.089175
C10	H27	1.094585
C10	C11	1.521978
C10	H28	1.093881
C11	H31	1.090888
C11	H29	1.091864
C11	H30	1.091912
C12	C13	1.453919
C13	C14	1.342279
C13	H32	1.079311
C14	H33	1.080199

Solvation input


CPCM Dielectric	-0.02496217Eh
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	-958.85261765	Eh
Nuclear Repulsion	1041.79505824	Eh
Electronic Energy	-2000.64767589	Eh
One Electron Energy	-3378.31275395	Eh
Two Electron Energy	1377.66507806	Eh
Potential Energy	-1914.36462341	Eh
Kinetic Energy	955.51200575	Eh
Virial Ratio	2.00349615
Dispersion correction	-0.014966377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.78743	-30.50705	-0.71962
y	-3.53365	3.19016	-0.34350
z	4.03072	-1.92154	2.10918
μ [Debye]			5.73146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85261765	Eh
Final Single Point Energy	-958.86758403
CPCM Dielectric	-0.02496217	Eh
Nuclear Repulsion	1041.79505824	Eh
Dispersion correction	-0.014966377	Eh

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