octhilinone_CONF23_water

Title:	octhilinone_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380071
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_CONF23_water
S	-2.877326	0.077893	0.874103
O	-0.664176	0.666123	-2.118945
N	-1.919066	-0.319137	-0.466515
C	1.581162	-1.569870	-0.410217
C	0.559662	-1.556626	0.721062
C	2.868355	-0.816869	-0.086963
C	-0.723843	-2.315648	0.406328
C	2.666400	0.681215	0.124947
C	-1.566050	-1.707636	-0.709609
C	3.967783	1.475731	0.183385
C	4.867907	1.096590	1.351262
C	-1.393334	0.759457	-1.133694
C	-1.865292	1.977757	-0.495633
C	-2.648693	1.747418	0.569131
H	1.145748	-1.141825	-1.316608
H	1.824160	-2.609423	-0.650586
H	0.312874	-0.527444	0.999605
H	1.012963	-2.000378	1.612376
H	3.574838	-0.963210	-0.910818
H	3.337803	-1.263101	0.795507
H	-1.330212	-2.400241	1.312982
H	-0.490718	-3.341784	0.109227
H	2.102078	0.858140	1.045914
H	2.043390	1.071138	-0.687166
H	-2.479204	-2.288571	-0.848180
H	-1.038769	-1.727577	-1.661421
H	4.514232	1.343871	-0.755663
H	3.730456	2.540933	0.247826
H	5.214149	0.064288	1.284368
H	5.754521	1.731136	1.390049
H	4.345625	1.205865	2.304223
H	-1.597627	2.958115	-0.859355
H	-3.128146	2.473921	1.208595

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	1.695037
S1	C14	1.712482
O2	C12	1.229269
N3	C12	1.372912
N3	C9	1.453150
C4	C6	1.525900
C4	H16	1.094301
C4	H15	1.092864
C4	C5	1.524280
C5	H18	1.094001
C5	C7	1.523994
C5	H17	1.094398
C6	H20	1.094650
C6	C8	1.526417
C6	H19	1.095112
C7	H21	1.094011
C7	H22	1.093422
C7	C9	1.524568
C8	H23	1.094505
C8	C10	1.525866
C8	H24	1.095312
C9	H26	1.088287
C9	H25	1.091118
C10	H28	1.093221
C10	H27	1.094443
C10	C11	1.522468
C11	H30	1.090980
C11	H31	1.092179
C11	H29	1.090874
C12	C13	1.454002
C13	C14	1.341825
C13	H32	1.079370
C14	H33	1.080091

Solvation input


CPCM Dielectric	-0.02379318Eh
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	-958.85436957	Eh
Nuclear Repulsion	1041.37866684	Eh
Electronic Energy	-2000.23303641	Eh
One Electron Energy	-3377.65058587	Eh
Two Electron Energy	1377.41754946	Eh
Potential Energy	-1914.37088697	Eh
Kinetic Energy	955.51651740	Eh
Virial Ratio	2.00349324
Dispersion correction	-0.014627493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.19559	-28.38862	-1.19303
y	-3.92001	3.60330	-0.31671
z	4.40194	-2.54275	1.85918
μ [Debye]			5.67235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85436957	Eh
Final Single Point Energy	-958.86899706
CPCM Dielectric	-0.02379318	Eh
Nuclear Repulsion	1041.37866684	Eh
Dispersion correction	-0.014627493	Eh

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