pyroxsulam_CONF55_water

Title:	pyroxsulam_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429155
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_CONF55_water
S	2.109889	1.022500	-1.104273
F	4.412490	-0.802870	-0.110889
F	4.141897	-2.149371	1.519841
F	2.849024	-2.306952	-0.170415
O	0.900903	2.715863	0.877327
O	2.921341	2.205894	-1.308529
O	2.428923	-0.199150	-1.807982
O	-4.436035	1.333658	-1.430540
O	-4.229113	-2.978847	0.468287
N	0.583689	1.462932	-1.571132
N	-2.511636	0.268601	-1.008827
N	-1.723882	1.273561	-1.434366
N	-0.484960	-0.506972	-0.762238
N	1.002262	1.366499	2.710178
N	-2.298920	-1.902602	-0.098695
C	1.997729	0.671900	0.642698
C	2.539329	-0.450614	1.270784
C	1.287799	1.588759	1.444794
C	-0.545232	0.732749	-1.252941
C	-1.761643	-0.793401	-0.594836
C	2.249869	-0.660072	2.610891
C	3.482657	-1.432907	0.607010
C	-3.868562	0.248585	-0.971498
C	1.451636	0.255580	3.268611
C	-4.454717	-0.879324	-0.467764
C	-3.608016	-1.924885	-0.033441
C	0.107248	3.636920	1.626481
C	-5.864738	1.386024	-1.455327
C	-3.451862	-4.065387	0.965489
H	0.445728	2.464070	-1.664847
H	2.628158	-1.511730	3.154703
H	1.182524	0.091022	4.304224
H	-5.527415	-0.977419	-0.395366
H	-0.101825	4.456087	0.944861
H	0.648336	4.015234	2.492508
H	-0.829914	3.185139	1.948985
H	-6.271350	0.593446	-2.083781
H	-6.119111	2.351939	-1.879930
H	-6.274685	1.311189	-0.448065
H	-4.169149	-4.795257	1.330881
H	-2.807132	-3.753229	1.786868
H	-2.845947	-4.519073	0.181850

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	1.785331
S1	O6	1.449343
S1	N10	1.655664
S1	O7	1.445482
F2	C22	1.333010
F3	C22	1.334608
F4	C22	1.330351
O5	C27	1.428099
O5	C18	1.319875
O8	C28	1.429877
O8	C23	1.307719
O9	C29	1.425447
O9	C26	1.322244
N10	H30	1.014935
N10	C19	1.381621
N11	C23	1.357587
N11	N12	1.345951
N11	C20	1.364451
N12	C19	1.309431
N13	C19	1.334665
N13	C20	1.319085
N14	C18	1.316103
N14	C24	1.322091
N15	C26	1.310911
N15	C20	1.328589
C16	C18	1.409961
C16	C17	1.395658
C17	C22	1.515046
C17	C21	1.386920
C21	H31	1.078960
C21	C24	1.381373
C23	C25	1.367298
C24	H32	1.082587
C25	C26	1.413767
C25	H33	1.079604
C27	H34	1.085980
C27	H35	1.088991
C27	H36	1.089214
C28	H38	1.085350
C28	H37	1.090169
C28	H39	1.090061
C29	H42	1.089520
C29	H41	1.089855
C29	H40	1.086610

Solvation input


CPCM Dielectric	-0.05949256Eh
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	-1943.85091164	Eh
Nuclear Repulsion	3283.88148956	Eh
Electronic Energy	-5227.73240119	Eh
One Electron Energy	-9204.77472961	Eh
Two Electron Energy	3977.04232842	Eh
Potential Energy	-3881.07505030	Eh
Kinetic Energy	1937.22413866	Eh
Virial Ratio	2.00342076
Dispersion correction	-0.021904381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.18066	33.71306	-5.46759
y	7.79998	-7.22632	0.57366
z	7.71758	-4.90155	2.81603
μ [Debye]			15.70035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85091164	Eh
Final Single Point Energy	-1943.87281602
CPCM Dielectric	-0.05949256	Eh
Nuclear Repulsion	3283.88148956	Eh
Dispersion correction	-0.021904381	Eh

Report data

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