octhilinone_CONF494_water

Title:	octhilinone_CONF494_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380012
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_CONF494_water
S	-3.243587	-0.370942	-1.038409
O	-1.269286	1.630822	1.464659
N	-2.050091	-0.048990	0.120173
C	2.010633	-1.556444	0.949205
C	1.342777	-1.744486	-0.412676
C	2.497611	-0.136823	1.234313
C	0.168249	-0.809191	-0.685936
C	3.480591	0.425042	0.209999
C	-0.952445	-0.975835	0.329164
C	4.752442	-0.399680	0.051615
C	5.751512	0.239297	-0.901041
C	-2.096436	1.210788	0.657525
C	-3.252490	1.906088	0.116544
C	-3.926714	1.180051	-0.789685
H	2.848017	-2.255437	1.021469
H	1.321828	-1.853988	1.744966
H	1.002474	-2.780833	-0.497982
H	2.081515	-1.610605	-1.207529
H	2.969984	-0.125697	2.221450
H	1.638576	0.537110	1.313284
H	-0.221096	-1.008034	-1.688040
H	0.499665	0.232528	-0.686171
H	3.752716	1.441764	0.510623
H	2.993158	0.526830	-0.765641
H	-0.597484	-0.805334	1.344554
H	-1.346826	-1.993380	0.306903
H	5.217842	-0.538350	1.032630
H	4.505544	-1.401784	-0.310037
H	5.327800	0.354096	-1.900669
H	6.051646	1.230816	-0.556591
H	6.656089	-0.362900	-0.996473
H	-3.517840	2.907632	0.418626
H	-4.813022	1.463989	-1.337641

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	1.694225
S1	C14	1.712923
O2	C12	1.229663
N3	C12	1.370378
N3	C9	1.451739
C4	C5	1.528434
C4	H15	1.093172
C4	C6	1.527664
C4	H16	1.093719
C5	H18	1.093366
C5	C7	1.526094
C5	H17	1.094120
C6	H19	1.094395
C6	C8	1.526814
C6	H20	1.094698
C7	H21	1.093316
C7	C9	1.521234
C7	H22	1.093167
C8	H23	1.094601
C8	H24	1.095365
C8	C10	1.524092
C9	H26	1.091526
C9	H25	1.089075
C10	H28	1.093601
C10	H27	1.094631
C10	C11	1.521179
C11	H30	1.091712
C11	H29	1.091772
C11	H31	1.090875
C12	C13	1.453466
C13	H32	1.079238
C13	C14	1.342743
C14	H33	1.080009

Solvation input


CPCM Dielectric	-0.02506298Eh
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	-958.85433151	Eh
Nuclear Repulsion	1010.50067906	Eh
Electronic Energy	-1969.35501057	Eh
One Electron Energy	-3315.68129480	Eh
Two Electron Energy	1346.32628423	Eh
Potential Energy	-1914.36983228	Eh
Kinetic Energy	955.51550077	Eh
Virial Ratio	2.00349427
Dispersion correction	-0.013712052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.09688	-35.20756	-1.11068
y	-5.59017	4.42682	-1.16335
z	-0.05381	-1.51425	-1.56806
μ [Debye]			5.70963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85433151	Eh
Final Single Point Energy	-958.86804356
CPCM Dielectric	-0.02506298	Eh
Nuclear Repulsion	1010.50067906	Eh
Dispersion correction	-0.013712052	Eh

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