pyroxsulam_CONF61_water

Title:	pyroxsulam_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429150
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pyroxsulam_CONF61_water
S	2.130850	1.047501	-1.118121
F	4.427912	-0.799538	-0.143589
F	4.126687	-2.208079	1.430766
F	2.883051	-2.313581	-0.299312
O	0.819961	2.628069	0.889068
O	2.939350	2.243725	-1.247646
O	2.477842	-0.141079	-1.864412
O	-4.393532	1.490056	-1.151611
O	-4.194878	-2.945091	0.443640
N	0.610864	1.496990	-1.611510
N	-2.479894	0.347339	-0.934220
N	-1.691450	1.358918	-1.341078
N	-0.465259	-0.492158	-0.865593
N	0.900920	1.211694	2.670734
N	-2.273824	-1.882812	-0.177065
C	1.974277	0.623042	0.609024
C	2.516035	-0.516674	1.204651
C	1.219342	1.489848	1.424690
C	-0.519757	0.778585	-1.269756
C	-1.736718	-0.757538	-0.635331
C	2.193370	-0.783709	2.526540
C	3.486327	-1.463250	0.527261
C	-3.831201	0.360752	-0.806651
C	1.360639	0.090295	3.198233
C	-4.417201	-0.782825	-0.339667
C	-3.576299	-1.876139	-0.028884
C	-0.121378	3.439106	1.592804
C	-5.819079	1.577021	-1.079290
C	-3.416000	-4.071998	0.838366
H	0.477810	2.502163	-1.664305
H	2.569651	-1.650846	3.046191
H	1.062665	-0.123712	4.216628
H	-5.485157	-0.857195	-0.200588
H	-1.030268	2.883592	1.820913
H	-0.357215	4.257116	0.918597
H	0.304270	3.839564	2.511526
H	-6.073981	2.574780	-1.421684
H	-6.165667	1.443160	-0.054583
H	-6.286270	0.838175	-1.730637
H	-4.126413	-4.799354	1.221256
H	-2.707876	-3.812930	1.625104
H	-2.878016	-4.504756	-0.004373

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	C16	1.785416
S1	O6	1.449621
S1	N10	1.660069
S1	O7	1.445710
F2	C22	1.333093
F3	C22	1.334598
F4	C22	1.330499
O5	C27	1.427986
O5	C18	1.319827
O8	C28	1.430027
O8	C23	1.307877
O9	C29	1.425615
O9	C26	1.322338
N10	H30	1.015314
N10	C19	1.382464
N11	C23	1.357381
N11	N12	1.345537
N11	C20	1.364697
N12	C19	1.309480
N13	C19	1.334581
N13	C20	1.319111
N14	C18	1.315822
N14	C24	1.321791
N15	C26	1.310894
N15	C20	1.328432
C16	C18	1.409465
C16	C17	1.395430
C17	C22	1.515365
C17	C21	1.386655
C21	H31	1.078680
C21	C24	1.381483
C23	C25	1.367201
C24	H32	1.082458
C25	C26	1.413873
C25	H33	1.079539
C27	H35	1.085962
C27	H36	1.088849
C27	H34	1.089362
C28	H38	1.089985
C28	H37	1.085233
C28	H39	1.090144
C29	H42	1.089456
C29	H41	1.089730
C29	H40	1.086434

Solvation input


CPCM Dielectric	-0.05971055Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1943.85050023	Eh
Nuclear Repulsion	3299.47221579	Eh
Electronic Energy	-5243.32271602	Eh
One Electron Energy	-9235.75987482	Eh
Two Electron Energy	3992.43715880	Eh
Potential Energy	-3881.08327916	Eh
Kinetic Energy	1937.23277893	Eh
Virial Ratio	2.00341607
Dispersion correction	-0.022450840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.80774	34.20997	-5.59776
y	7.53486	-7.06951	0.46535
z	8.53498	-5.55172	2.98326
μ [Debye]			16.16619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85050023	Eh
Final Single Point Energy	-1943.87295107
CPCM Dielectric	-0.05971055	Eh
Nuclear Repulsion	3299.47221579	Eh
Dispersion correction	-0.022450840	Eh

Report data

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