pyroxsulam_CONF46_water

Title:	pyroxsulam_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429160
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_CONF46_water
S	1.733599	1.644250	1.021765
F	3.642612	-2.493794	0.118720
F	3.897603	-0.744348	1.310361
F	2.018305	-1.826852	1.327038
O	1.320528	2.683599	-1.580377
O	1.858487	0.752936	2.151859
O	2.481890	2.885033	1.009431
O	-1.342931	-2.711199	0.356152
O	-5.757674	-1.170958	-0.266946
N	0.140834	2.088765	0.925308
N	-1.913441	-0.546599	0.434931
N	-0.665866	-0.105006	0.672188
N	-2.125712	1.626620	0.510305
N	1.817905	0.883347	-2.881403
N	-4.083269	0.330552	0.109811
C	2.045593	0.752194	-0.494172
C	2.533585	-0.551511	-0.602385
C	1.730315	1.434025	-1.689258
C	-0.879590	1.185136	0.700705
C	-2.785307	0.499028	0.340291
C	2.629554	-1.112958	-1.867402
C	3.015166	-1.399628	0.558105
C	-2.308443	-1.833710	0.263660
C	2.245424	-0.364423	-2.962518
C	-3.636915	-2.041341	0.016766
C	-4.481685	-0.908685	-0.040175
C	0.938135	3.399737	-2.755041
C	-1.667909	-4.086893	0.139709
C	-6.682684	-0.088911	-0.328999
H	-0.027589	3.036193	0.604231
H	2.994149	-2.115394	-2.025439
H	2.297726	-0.795170	-3.954263
H	-4.039948	-3.032027	-0.129626
H	0.095477	2.924021	-3.254965
H	1.769463	3.497603	-3.451401
H	0.641961	4.384756	-2.406815
H	-2.073093	-4.236981	-0.861320
H	-2.378384	-4.441938	0.886193
H	-0.734852	-4.632291	0.238674
H	-7.649934	-0.541471	-0.528877
H	-6.437612	0.604614	-1.132757
H	-6.728864	0.453375	0.615075

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	O6	1.444697
S1	O7	1.449011
S1	N10	1.656441
S1	C16	1.786384
F2	C22	1.335645
F3	C22	1.331907
F4	C22	1.329477
O5	C18	1.319551
O5	C27	1.427905
O8	C28	1.430032
O8	C23	1.307958
O9	C26	1.322256
O9	C29	1.424893
N10	H30	1.014434
N10	C19	1.381397
N11	C20	1.364713
N11	N12	1.344522
N11	C23	1.357209
N12	C19	1.308036
N13	C19	1.335657
N13	C20	1.317359
N14	C18	1.316103
N14	C24	1.321470
N15	C20	1.328989
N15	C26	1.310320
C16	C17	1.396242
C16	C18	1.411568
C17	C21	1.387336
C17	C22	1.515902
C21	H31	1.078324
C21	C24	1.380992
C23	C25	1.367079
C24	H32	1.082514
C25	H33	1.079502
C25	C26	1.414139
C27	H34	1.089175
C27	H35	1.088853
C27	H36	1.085929
C28	H38	1.089986
C28	H39	1.085287
C28	H37	1.090302
C29	H41	1.089525
C29	H40	1.086432
C29	H42	1.089717

Solvation input


CPCM Dielectric	-0.05794083Eh
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	-1943.85149349	Eh
Nuclear Repulsion	3314.16508653	Eh
Electronic Energy	-5258.01658002	Eh
One Electron Energy	-9264.93745810	Eh
Two Electron Energy	4006.92087808	Eh
Potential Energy	-3881.09241911	Eh
Kinetic Energy	1937.24092563	Eh
Virial Ratio	2.00341236
Dispersion correction	-0.022161386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.04118	27.38228	-2.65890
y	0.35262	-3.21123	-2.85861
z	-16.75455	13.08176	-3.67279
μ [Debye]			13.62431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85149349	Eh
Final Single Point Energy	-1943.87365487
CPCM Dielectric	-0.05794083	Eh
Nuclear Repulsion	3314.16508653	Eh
Dispersion correction	-0.022161386	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License