pyroxsulam_CONF56_water

Title:	pyroxsulam_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429154
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_CONF56_water
S	2.077664	1.007810	-1.179699
F	2.853063	-2.270344	-0.083820
F	4.412059	-0.761359	-0.123391
F	4.161639	-2.017198	1.581682
O	0.898377	2.798864	0.732684
O	2.880740	2.179688	-1.466132
O	2.388773	-0.252085	-1.816864
O	-4.486484	1.115843	-1.566002
O	-4.150299	-2.980948	0.747703
N	0.539877	1.414589	-1.641060
N	-2.528938	0.170662	-1.021440
N	-1.768140	1.157875	-1.532346
N	-0.481702	-0.504541	-0.674947
N	1.004062	1.528505	2.621298
N	-2.253972	-1.895804	0.094804
C	1.999081	0.749970	0.584488
C	2.548939	-0.341224	1.258430
C	1.288749	1.698265	1.347973
C	-0.574301	0.680694	-1.281361
C	-1.749531	-0.820341	-0.499161
C	2.264444	-0.492367	2.607204
C	3.491099	-1.352713	0.637554
C	-3.884989	0.104017	-0.995965
C	1.460044	0.444809	3.225647
C	-4.438126	-0.989519	-0.388995
C	-3.561777	-1.958070	0.151459
C	0.089794	3.742463	1.436190
C	-5.915857	1.114965	-1.598216
C	-3.337886	-3.996148	1.332910
H	0.388992	2.406926	-1.788780
H	2.648096	-1.317827	3.185957
H	1.191943	0.322061	4.267002
H	-5.507534	-1.118907	-0.318607
H	0.615244	4.155078	2.295751
H	-0.850112	3.297901	1.760194
H	-0.112832	4.535383	0.722605
H	-6.291983	0.251978	-2.147942
H	-6.202180	2.025671	-2.114507
H	-6.328714	1.123973	-0.589406
H	-2.706582	-3.596513	2.125990
H	-2.714155	-4.490797	0.589284
H	-4.030987	-4.717402	1.756744

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	1.784660
S1	O6	1.449232
S1	N10	1.656234
S1	O7	1.445719
F2	C22	1.330232
F3	C22	1.333006
F4	C22	1.335119
O5	C27	1.427973
O5	C18	1.319958
O8	C28	1.429736
O8	C23	1.307872
O9	C29	1.425873
O9	C26	1.322174
N10	H30	1.014554
N10	C19	1.381802
N11	C23	1.357927
N11	N12	1.347007
N11	C20	1.364675
N12	C19	1.309942
N13	C19	1.334577
N13	C20	1.318340
N14	C18	1.315759
N14	C24	1.321951
N15	C26	1.310512
N15	C20	1.328110
C16	C18	1.409519
C16	C17	1.395438
C17	C22	1.515342
C17	C21	1.386713
C21	H31	1.078670
C21	C24	1.381242
C23	C25	1.367550
C24	H32	1.082296
C25	C26	1.413566
C25	H33	1.079504
C27	H36	1.085810
C27	H34	1.088666
C27	H35	1.089053
C28	H38	1.085321
C28	H37	1.090145
C28	H39	1.090059
C29	H41	1.089357
C29	H40	1.089600
C29	H42	1.086385

Solvation input


CPCM Dielectric	-0.05923880Eh
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	-1943.85050512	Eh
Nuclear Repulsion	3285.02808669	Eh
Electronic Energy	-5228.87859180	Eh
One Electron Energy	-9207.09699093	Eh
Two Electron Energy	3978.21839913	Eh
Potential Energy	-3881.07605037	Eh
Kinetic Energy	1937.22554525	Eh
Virial Ratio	2.00341982
Dispersion correction	-0.021932009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.05530	33.61550	-5.43980
y	7.52600	-6.92825	0.59775
z	7.66692	-4.89522	2.77170
μ [Debye]			15.59245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85050512	Eh
Final Single Point Energy	-1943.87243713
CPCM Dielectric	-0.0592388	Eh
Nuclear Repulsion	3285.02808669	Eh
Dispersion correction	-0.021932009	Eh

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