octhilinone_CONF506_water

Title:	octhilinone_CONF506_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380010
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_CONF506_water
S	-3.242884	-0.544011	0.439126
O	-1.426029	2.170100	-1.434242
N	-2.058271	0.153065	-0.552954
C	2.265468	-2.024645	0.820569
C	1.311239	-1.626575	-0.301609
C	2.859311	-0.860340	1.612012
C	0.112319	-0.814575	0.171238
C	3.599188	0.181538	0.776761
C	-0.896629	-0.621427	-0.950633
C	4.777894	-0.373411	-0.013303
C	5.548683	0.711317	-0.751095
C	-2.216532	1.495655	-0.777903
C	-3.439178	1.936843	-0.126872
C	-4.060169	0.957229	0.548458
H	3.071515	-2.628504	0.394947
H	1.737686	-2.684855	1.515486
H	0.953443	-2.538353	-0.789240
H	1.848453	-1.067262	-1.073765
H	3.546217	-1.267511	2.360488
H	2.068094	-0.362382	2.179839
H	0.428777	0.164754	0.538436
H	-0.367040	-1.326290	1.011885
H	3.960393	0.969017	1.445753
H	2.904199	0.675599	0.089175
H	-1.235888	-1.586016	-1.331966
H	-0.442059	-0.097638	-1.790889
H	5.451923	-0.903179	0.667259
H	4.428789	-1.117942	-0.734434
H	4.910136	1.234770	-1.465308
H	5.946189	1.456592	-0.059520
H	6.390962	0.297515	-1.307184
H	-3.788119	2.956299	-0.185764
H	-4.976662	1.022556	1.116258

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	1.695124
S1	C14	1.712784
O2	C12	1.229045
N3	C12	1.370473
N3	C9	1.451688
C4	H16	1.094231
C4	C6	1.527952
C4	H15	1.093395
C4	C5	1.525876
C5	C7	1.523265
C5	H17	1.094139
C5	H18	1.094374
C6	H20	1.093807
C6	H19	1.094461
C6	C8	1.526621
C7	H22	1.094680
C7	C9	1.521143
C7	H21	1.092733
C8	H23	1.094597
C8	H24	1.095391
C8	C10	1.523653
C9	H26	1.089504
C9	H25	1.091304
C10	H27	1.094593
C10	H28	1.093723
C10	C11	1.521541
C11	H30	1.091660
C11	H31	1.090826
C11	H29	1.091717
C12	C13	1.453737
C13	C14	1.342142
C13	H32	1.079129
C14	H33	1.080104

Solvation input


CPCM Dielectric	-0.02619807Eh
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	-958.85557370	Eh
Nuclear Repulsion	995.42784881	Eh
Electronic Energy	-1954.28342251	Eh
One Electron Energy	-3285.30112932	Eh
Two Electron Energy	1331.01770681	Eh
Potential Energy	-1914.37672468	Eh
Kinetic Energy	955.52115098	Eh
Virial Ratio	2.00348964
Dispersion correction	-0.012785121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.62381	-35.65444	-1.03063
y	-6.34134	4.69051	-1.65084
z	2.54429	-1.27540	1.26889
μ [Debye]			5.90526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8555737	Eh
Final Single Point Energy	-958.86835882
CPCM Dielectric	-0.02619807	Eh
Nuclear Repulsion	995.42784881	Eh
Dispersion correction	-0.012785121	Eh

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