octhilinone_CONF493_water

Title:	octhilinone_CONF493_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380013
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_CONF493_water
S	-1.026595	1.152075	-1.190630
O	-3.263766	-1.036114	0.896727
N	-1.840812	-0.251380	-0.711460
C	0.939068	-1.043603	0.960139
C	0.804389	-1.779032	-0.371381
C	2.315137	-0.421871	1.184402
C	-0.571674	-2.408317	-0.606133
C	2.602997	0.779782	0.289800
C	-1.568650	-1.529640	-1.349112
C	3.912726	1.494161	0.610577
C	5.156647	0.652986	0.359602
C	-2.623529	-0.108836	0.403924
C	-2.555174	1.272445	0.849002
C	-1.742039	2.028907	0.092752
H	0.734031	-1.757317	1.764017
H	0.178677	-0.261992	1.055926
H	1.559914	-2.569328	-0.393213
H	1.053307	-1.116536	-1.206616
H	3.081169	-1.191847	1.046055
H	2.392990	-0.104549	2.229317
H	-1.004005	-2.731743	0.344352
H	-0.467263	-3.311495	-1.211714
H	1.777262	1.491607	0.387509
H	2.611949	0.476178	-0.761903
H	-2.519270	-2.051153	-1.462756
H	-1.209441	-1.327331	-2.358869
H	3.973507	2.404163	0.007705
H	3.899226	1.824439	1.654047
H	5.202386	-0.221199	1.010439
H	5.189859	0.296078	-0.671985
H	6.065261	1.231215	0.534362
H	-3.107922	1.631935	1.703710
H	-1.520055	3.079949	0.206517

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	1.711071
S1	N3	1.691815
O2	C12	1.229879
N3	C12	1.370053
N3	C9	1.454174
C4	C5	1.527069
C4	C6	1.526568
C4	H16	1.094662
C4	H15	1.094371
C5	H17	1.093555
C5	H18	1.094750
C5	C7	1.531227
C6	H20	1.094807
C6	H19	1.094901
C6	C8	1.525499
C7	H21	1.093131
C7	H22	1.092410
C7	C9	1.522515
C8	H24	1.094685
C8	H23	1.094568
C8	C10	1.525983
C9	H26	1.090674
C9	H25	1.090215
C10	H28	1.094575
C10	H27	1.093276
C10	C11	1.522466
C11	H31	1.091086
C11	H29	1.090816
C11	H30	1.092089
C12	C13	1.452826
C13	H32	1.079486
C13	C14	1.343628
C14	H33	1.080235

Solvation input


CPCM Dielectric	-0.02641080Eh
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	-958.85236222	Eh
Nuclear Repulsion	1051.39530057	Eh
Electronic Energy	-2010.24766279	Eh
One Electron Energy	-3397.16434749	Eh
Two Electron Energy	1386.91668469	Eh
Potential Energy	-1914.36695781	Eh
Kinetic Energy	955.51459559	Eh
Virial Ratio	2.00349316
Dispersion correction	-0.015185536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.36294	-24.86770	1.49524
y	-3.98434	5.30334	1.31900
z	3.74557	-4.90916	-1.16359
μ [Debye]			5.86789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85236222	Eh
Final Single Point Energy	-958.86754776
CPCM Dielectric	-0.0264108	Eh
Nuclear Repulsion	1051.39530057	Eh
Dispersion correction	-0.015185536	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License