octhilinone_CONF29_water

Title:	octhilinone_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380061
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_CONF29_water
S	-3.114879	-0.279013	-1.071257
O	-0.978277	1.254425	1.627582
N	-2.092669	-0.232787	0.281234
C	1.537222	-1.121242	0.391670
C	0.512347	-1.487410	-0.674996
C	2.793905	-0.480844	-0.186804
C	-0.698726	-2.246451	-0.145132
C	3.788834	-0.071335	0.893149
C	-1.572993	-1.472094	0.832893
C	5.109998	0.477507	0.362440
C	4.972518	1.768879	-0.432270
C	-1.725871	1.027366	0.678814
C	-2.373276	1.997825	-0.189655
C	-3.126737	1.431904	-1.144861
H	1.815278	-2.022667	0.948756
H	1.094846	-0.435850	1.120296
H	0.995236	-2.113046	-1.431273
H	0.187854	-0.583766	-1.201683
H	2.508153	0.390285	-0.784749
H	3.275250	-1.181529	-0.878533
H	-0.370468	-3.152979	0.370199
H	-1.310350	-2.589008	-0.985203
H	3.997897	-0.939533	1.526439
H	3.323104	0.674398	1.546848
H	-1.020744	-1.201078	1.730747
H	-2.408753	-2.094520	1.157521
H	5.781687	0.651085	1.207309
H	5.594813	-0.282929	-0.257302
H	4.487963	2.547330	0.160677
H	5.948568	2.149153	-0.736983
H	4.382929	1.632239	-1.339658
H	-2.244356	3.061309	-0.059624
H	-3.707560	1.925225	-1.910162

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	1.712541
S1	N3	1.695961
O2	C12	1.229070
N3	C12	1.371348
N3	C9	1.452678
C4	C6	1.524465
C4	H15	1.095549
C4	H16	1.093780
C4	C5	1.523885
C5	H17	1.093873
C5	H18	1.095111
C5	C7	1.524335
C6	H19	1.094558
C6	C8	1.524428
C6	H20	1.095966
C7	H21	1.093212
C7	H22	1.094143
C7	C9	1.523320
C8	H23	1.094775
C8	C10	1.525894
C8	H24	1.095602
C9	H25	1.088380
C9	H26	1.091463
C10	H27	1.093206
C10	C11	1.522533
C10	H28	1.094253
C11	H29	1.091955
C11	H30	1.090932
C11	H31	1.090706
C12	C13	1.454360
C13	H32	1.079132
C13	C14	1.341786
C14	H33	1.080003

Solvation input


CPCM Dielectric	-0.02466731Eh
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	-958.85566004	Eh
Nuclear Repulsion	1015.74554055	Eh
Electronic Energy	-1974.60120059	Eh
One Electron Energy	-3326.36831976	Eh
Two Electron Energy	1351.76711917	Eh
Potential Energy	-1914.37225214	Eh
Kinetic Energy	955.51659211	Eh
Virial Ratio	2.00349452
Dispersion correction	-0.013389545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.52434	-31.66536	-1.14103
y	-3.50019	2.56396	-0.93623
z	0.19159	-1.89056	-1.69897
μ [Debye]			5.72043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85566004	Eh
Final Single Point Energy	-958.86904958
CPCM Dielectric	-0.02466731	Eh
Nuclear Repulsion	1015.74554055	Eh
Dispersion correction	-0.013389545	Eh

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