Bensultap_CONF35_octanol

Title:	Bensultap_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343297
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21NO4S4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Bensultap_CONF35_octanol
S	1.093074	-0.682060	2.301001
S	0.925600	2.238412	-1.689626
S	0.784415	-2.706895	1.858841
S	-1.059961	1.617318	-1.632774
O	0.122142	-3.201137	3.054995
O	2.038948	-3.291912	1.409309
O	-1.136845	0.235434	-1.182775
O	-1.561554	1.991207	-2.945948
N	3.206981	0.155225	-1.130091
C	2.111796	0.209860	-0.184046
C	2.498314	-0.271919	1.222476
C	1.532752	1.615449	-0.095389
C	3.425590	-1.169775	-1.665643
C	4.444294	0.763614	-0.688483
C	-0.374982	-2.777565	0.523542
C	-1.829718	2.627883	-0.401866
C	-1.722048	-2.577800	0.799851
C	-2.243861	3.907002	-0.750993
C	0.075752	-3.072523	-0.754759
C	-1.990629	2.129254	0.884120
C	-2.634406	-2.674075	-0.237085
C	-2.829427	4.703137	0.218698
C	-0.852079	-3.162762	-1.781756
C	-2.568409	2.944932	1.845784
C	-2.200823	-2.966571	-1.524237
C	-2.985425	4.225794	1.514563
H	1.331329	-0.448177	-0.571356
H	3.160061	-1.137619	1.188374
H	3.035197	0.501741	1.777573
H	0.736902	1.681403	0.649063
H	2.286162	2.339528	0.220565
H	2.505772	-1.551278	-2.111350
H	3.776188	-1.906749	-0.927426
H	4.176293	-1.123642	-2.456208
H	4.975033	0.197004	0.089842
H	4.278542	1.772501	-0.309060
H	5.123253	0.853993	-1.537923
H	-2.065132	-2.355581	1.801867
H	-2.120104	4.281236	-1.758643
H	1.125895	-3.232732	-0.956872
H	-1.678313	1.125843	1.141391
H	-3.687074	-2.524880	-0.037624
H	-3.165601	5.698483	-0.038705
H	-0.516661	-3.390921	-2.784529
H	-2.694664	2.573245	2.853761
H	-2.919295	-3.040996	-2.330068
H	-3.435983	4.857408	2.268884

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	C11	1.818277
S1	S3	2.095408
S2	C12	1.816124
S2	S4	2.081212
S3	O5	1.453845
S3	O6	1.455396
S3	C15	1.769808
S4	C16	1.768870
S4	O8	1.454584
S4	O7	1.455340
N9	C10	1.448246
N9	C14	1.447791
N9	C13	1.445763
C10	C11	1.536168
C10	C12	1.522771
C10	H27	1.091856
C11	H29	1.093127
C11	H28	1.090187
C12	H31	1.091670
C12	H30	1.091758
C13	H34	1.091181
C13	H33	1.100461
C13	H32	1.090992
C14	H36	1.090545
C14	H37	1.091193
C14	H35	1.099327
C15	C19	1.387161
C15	C17	1.389547
C16	C18	1.389082
C16	C20	1.388626
C17	C21	1.384522
C17	H38	1.082185
C18	C22	1.384565
C18	H39	1.082001
C19	H40	1.081350
C19	C23	1.386988
C20	C24	1.387068
C20	H41	1.081926
C21	H42	1.081736
C21	C25	1.389355
C22	C26	1.389769
C22	H43	1.081657
C23	H44	1.081719
C23	C25	1.387053
C24	H45	1.081716
C24	C26	1.387162
C25	H46	1.082176
C26	H47	1.082099

Solvation input


CPCM Dielectric	-0.04220914Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2608.99353595	Eh
Nuclear Repulsion	3326.83880120	Eh
Electronic Energy	-5935.83233714	Eh
One Electron Energy	-10207.54104474	Eh
Two Electron Energy	4271.70870760	Eh
Potential Energy	-5210.47426610	Eh
Kinetic Energy	2601.48073015	Eh
Virial Ratio	2.00288790
Dispersion correction	-0.032346694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.90947	-12.77272	0.13675
y	4.42895	-1.87196	2.55699
z	-3.59971	4.06931	0.46960
μ [Debye]			6.61718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2608.99353595	Eh
Final Single Point Energy	-2609.02588264
CPCM Dielectric	-0.04220914	Eh
Nuclear Repulsion	3326.8388012	Eh
Dispersion correction	-0.032346694	Eh

Report data

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