tritosulfuron_CONF16_octanol

Title:	tritosulfuron_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426956
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9F6N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
tritosulfuron_CONF16_octanol
S	2.469876	0.075023	1.653313
F	1.187113	1.232311	-0.897643
F	2.989835	2.415346	-0.961342
F	2.271111	1.438515	-2.723475
F	-4.876664	-1.156707	-2.065239
F	-5.719571	-1.650072	-0.148559
F	-5.993008	0.322181	-0.970929
O	2.460006	1.522678	1.680100
O	2.979992	-0.654394	2.792278
O	1.176907	-2.577209	1.179083
O	-2.392878	2.593944	0.977193
N	0.873605	-0.338401	1.413822
N	-0.870980	-1.731197	0.751233
N	-2.965667	-1.200597	0.012646
N	-1.575557	0.475360	0.885596
N	-3.722666	1.030890	0.116985
C	3.325124	-0.515331	0.198597
C	3.243615	0.073602	-1.074453
C	4.135226	-1.621143	0.407030
C	3.992039	-0.480886	-2.102553
C	2.421654	1.293774	-1.405649
C	4.874741	-2.157945	-0.635703
C	4.801561	-1.587539	-1.889477
C	0.457927	-1.607556	1.132939
C	-1.825021	-0.782080	0.549452
C	-3.845164	-0.239188	-0.177898
C	-2.547202	1.341019	0.661619
C	-5.134147	-0.678871	-0.847125
C	-1.154508	3.020714	1.557362
H	4.201433	-2.075784	1.384018
H	3.957374	-0.054680	-3.094340
H	0.191123	0.426629	1.353152
H	5.501705	-3.020123	-0.455781
H	5.371450	-1.994534	-2.713636
H	-1.142452	-2.677396	0.508041
H	-0.325568	2.873152	0.866526
H	-0.956122	2.502720	2.494970
H	-1.275612	4.082353	1.750883

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	C17	1.787782
S1	N12	1.666240
S1	O8	1.447936
S1	O9	1.445513
F2	C21	1.336390
F3	C21	1.333477
F4	C21	1.334271
F5	C28	1.333577
F6	C28	1.331896
F7	C28	1.324792
O10	C24	1.208010
O11	C29	1.432581
O11	C27	1.301239
N12	C24	1.364712
N12	H32	1.027002
N13	C24	1.388157
N13	C25	1.360784
N13	H35	1.013968
N14	C25	1.328304
N14	C26	1.316863
N15	C25	1.325285
N15	C27	1.320464
N16	C27	1.332112
N16	C26	1.309603
C17	C18	1.405042
C17	C19	1.386553
C18	C21	1.508022
C18	C20	1.387294
C19	C22	1.386481
C19	H30	1.079624
C20	C23	1.387591
C20	H31	1.080044
C22	C23	1.379372
C22	H33	1.081114
C23	H34	1.081507
C26	C28	1.517453
C29	H37	1.089396
C29	H36	1.089115
C29	H38	1.085907

Solvation input


CPCM Dielectric	-0.03922533Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2073.01597142	Eh
Nuclear Repulsion	3289.75721672	Eh
Electronic Energy	-5362.77318814	Eh
One Electron Energy	-9399.61534126	Eh
Two Electron Energy	4036.84215311	Eh
Potential Energy	-4139.19642826	Eh
Kinetic Energy	2066.18045684	Eh
Virial Ratio	2.00330829
Dispersion correction	-0.021207074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.85818	-22.66962	1.18856
y	-2.31114	1.82752	-0.48362
z	9.13215	-10.37078	-1.23864
μ [Debye]			4.53323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01597142	Eh
Final Single Point Energy	-2073.03717849
CPCM Dielectric	-0.03922533	Eh
Nuclear Repulsion	3289.75721672	Eh
Dispersion correction	-0.021207074	Eh

Report data

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