pyroxsulam_CONF44_water

Title:	pyroxsulam_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429162
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_CONF44_water
S	1.830750	1.416899	-1.104665
F	2.674894	-2.025907	-0.826047
F	4.228499	-0.508022	-0.802460
F	4.229631	-2.081087	0.638115
O	0.918595	2.729497	1.275199
O	2.609646	2.632959	-1.220326
O	2.032620	0.328937	-2.035404
O	-1.414172	-2.753592	-0.156309
O	-5.806923	-1.036347	-0.019074
N	0.250974	1.889003	-1.272473
N	-1.909313	-0.606164	-0.552275
N	-0.636862	-0.231843	-0.771027
N	-2.047510	1.539854	-0.937403
N	1.299463	1.111905	2.834227
N	-4.065242	0.357409	-0.489120
C	1.974499	0.782410	0.557407
C	2.604936	-0.411876	0.905287
C	1.390282	1.538948	1.593200
C	-0.808088	1.046618	-0.988363
C	-2.751264	0.462221	-0.656638
C	2.524147	-0.838143	2.222766
C	3.429987	-1.257740	-0.043099
C	-2.355608	-1.849228	-0.238986
C	1.834404	-0.060108	3.132155
C	-3.702327	-1.990187	-0.052760
C	-4.511896	-0.839784	-0.199403
C	0.181326	3.474431	2.243349
C	-1.788224	-4.081934	0.214525
C	-6.694439	0.069911	-0.159494
H	0.076753	2.873103	-1.096020
H	2.982051	-1.755341	2.558477
H	1.730697	-0.392989	4.156868
H	-4.145021	-2.942416	0.197266
H	-0.695188	2.924484	2.583666
H	-0.136710	4.377343	1.730481
H	0.800265	3.743433	3.097773
H	-0.866288	-4.653984	0.239318
H	-2.466471	-4.516037	-0.520316
H	-2.251086	-4.093154	1.201428
H	-6.474132	0.856548	0.561587
H	-7.687838	-0.325130	0.033760
H	-6.662643	0.484149	-1.166814

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	1.784859
S1	O6	1.448744
S1	N10	1.657327
S1	O7	1.445921
F2	C22	1.331636
F3	C22	1.332789
F4	C22	1.334685
O5	C27	1.426817
O5	C18	1.319477
O8	C23	1.308056
O8	C28	1.428959
O9	C26	1.322214
O9	C29	1.425205
N10	H30	1.014860
N10	C19	1.382730
N11	N12	1.344284
N11	C20	1.364265
N11	C23	1.357401
N12	C19	1.308058
N13	C19	1.334933
N13	C20	1.317343
N14	C18	1.315584
N14	C24	1.322323
N15	C20	1.328754
N15	C26	1.310232
C16	C18	1.409442
C16	C17	1.394557
C17	C21	1.387077
C17	C22	1.515134
C21	H31	1.078717
C21	C24	1.381330
C23	C25	1.366822
C24	H32	1.082405
C25	C26	1.414331
C25	H33	1.079459
C27	H35	1.086016
C27	H36	1.088801
C27	H34	1.089281
C28	H37	1.085275
C28	H39	1.090112
C28	H38	1.090163
C29	H40	1.089629
C29	H41	1.086391
C29	H42	1.089632

Solvation input


CPCM Dielectric	-0.05855942Eh
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	-1943.85221248	Eh
Nuclear Repulsion	3307.22004564	Eh
Electronic Energy	-5251.07225813	Eh
One Electron Energy	-9250.93128424	Eh
Two Electron Energy	3999.85902612	Eh
Potential Energy	-3881.10316562	Eh
Kinetic Energy	1937.25095314	Eh
Virial Ratio	2.00340754
Dispersion correction	-0.022137835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.93659	31.66146	-3.27512
y	1.20590	-3.55198	-2.34608
z	13.41372	-9.66949	3.74423
μ [Debye]			13.97985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85221248	Eh
Final Single Point Energy	-1943.87435032
CPCM Dielectric	-0.05855942	Eh
Nuclear Repulsion	3307.22004564	Eh
Dispersion correction	-0.022137835	Eh

Report data

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