octhilinone_CONF185_water

Title:	octhilinone_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380090
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_CONF185_water
S	-3.308558	0.039527	1.013056
O	-2.483810	0.743374	-2.592268
N	-2.508063	-0.118807	-0.469827
C	2.400214	-0.551777	0.480850
C	1.148930	-1.173388	-0.125267
C	3.629223	-1.442484	0.342031
C	-0.073827	-0.274425	-0.002993
C	4.871088	-0.911435	1.051641
C	-1.315554	-0.942531	-0.570783
C	5.404153	0.402275	0.492439
C	6.697812	0.838205	1.163811
C	-2.977449	0.695941	-1.466349
C	-4.112888	1.446839	-0.957874
C	-4.376788	1.191426	0.334025
H	2.222693	-0.343819	1.541853
H	2.582296	0.417607	0.007200
H	0.946123	-2.131664	0.364604
H	1.328807	-1.402010	-1.181019
H	3.852911	-1.589428	-0.720236
H	3.393177	-2.434408	0.739970
H	0.102378	0.669035	-0.527193
H	-0.239262	-0.024571	1.049712
H	5.662001	-1.665920	0.991515
H	4.653514	-0.788599	2.118519
H	-1.507788	-1.891951	-0.067482
H	-1.180848	-1.173206	-1.627184
H	5.568402	0.295955	-0.584621
H	4.656321	1.191243	0.608439
H	7.064059	1.782037	0.757683
H	6.560119	0.975736	2.238203
H	7.485494	0.094495	1.028087
H	-4.667640	2.140860	-1.570697
H	-5.157667	1.617091	0.946901

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	1.711453
S1	N3	1.692573
O2	C12	1.230294
N3	C9	1.452856
N3	C12	1.370107
C4	C6	1.524170
C4	H15	1.095668
C4	H16	1.094168
C4	C5	1.522987
C5	H18	1.095096
C5	C7	1.522570
C5	H17	1.095170
C6	H19	1.095463
C6	H20	1.094526
C6	C8	1.525709
C7	H22	1.094524
C7	C9	1.520078
C7	H21	1.093595
C8	H23	1.094717
C8	H24	1.095744
C8	C10	1.524040
C9	H25	1.091634
C9	H26	1.089651
C10	H28	1.093243
C10	H27	1.094687
C10	C11	1.521292
C11	H31	1.091773
C11	H29	1.090823
C11	H30	1.091876
C12	C13	1.453140
C13	C14	1.343087
C13	H32	1.079336
C14	H33	1.080083

Solvation input


CPCM Dielectric	-0.02637212Eh
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	-958.85759681	Eh
Nuclear Repulsion	959.88634785	Eh
Electronic Energy	-1918.74394467	Eh
One Electron Energy	-3214.13567302	Eh
Two Electron Energy	1295.39172835	Eh
Potential Energy	-1914.37801248	Eh
Kinetic Energy	955.52041566	Eh
Virial Ratio	2.00349253
Dispersion correction	-0.011553426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.82597	-41.25804	-0.43208
y	-3.86664	3.53013	-0.33651
z	5.70828	-3.49522	2.21306
μ [Debye]			5.79483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85759681	Eh
Final Single Point Energy	-958.86915024
CPCM Dielectric	-0.02637212	Eh
Nuclear Repulsion	959.88634785	Eh
Dispersion correction	-0.011553426	Eh

Report data

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