pyroxsulam_CONF45_water

Title:	pyroxsulam_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429161
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_CONF45_water
S	1.885360	1.411725	-1.028342
F	4.182628	-0.601653	-0.677849
F	4.114624	-2.174630	0.760144
F	2.613507	-2.099275	-0.762765
O	0.911782	2.698018	1.346070
O	2.699986	2.608170	-1.083118
O	2.095498	0.341007	-1.976629
O	-1.411666	-2.738125	-0.406161
O	-5.767963	-0.962346	-0.055708
N	0.323134	1.926872	-1.243915
N	-1.878899	-0.563691	-0.655369
N	-0.605114	-0.200281	-0.876233
N	-1.981890	1.605115	-0.893049
N	1.138115	1.018198	2.868032
N	-4.013415	0.430869	-0.478118
C	1.933367	0.733246	0.624154
C	2.497076	-0.493863	0.970437
C	1.318389	1.480093	1.649537
C	-0.753552	1.093140	-1.002077
C	-2.701948	0.524023	-0.670382
C	2.319706	-0.959776	2.265183
C	3.348801	-1.342011	0.049782
C	-2.339776	-1.816664	-0.412121
C	1.605682	-0.184628	3.157291
C	-3.684082	-1.947187	-0.204726
C	-4.474805	-0.775580	-0.256407
C	0.182366	3.453937	2.312243
C	-1.798128	-4.080611	-0.106418
C	-6.637538	0.166339	-0.084832
H	0.162318	2.907747	-1.038749
H	2.720316	-1.905889	2.594180
H	1.423101	-0.546093	4.160988
H	-4.138267	-2.906193	-0.006234
H	0.785207	3.659023	3.195536
H	-0.735369	2.945216	2.604210
H	-0.064710	4.389347	1.818985
H	-2.501005	-4.459604	-0.848334
H	-2.236755	-4.144315	0.889488
H	-0.885214	-4.666627	-0.139510
H	-6.379421	0.891810	0.686086
H	-7.632043	-0.225040	0.109920
H	-6.627973	0.655149	-1.058610

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	1.787003
S1	O6	1.448481
S1	N10	1.659035
S1	O7	1.445629
F2	C22	1.331482
F3	C22	1.335797
F4	C22	1.332043
O5	C27	1.427218
O5	C18	1.319380
O8	C23	1.307866
O8	C28	1.428799
O9	C26	1.321900
O9	C29	1.425110
N10	H30	1.014924
N10	C19	1.383057
N11	N12	1.342898
N11	C20	1.364096
N11	C23	1.357026
N12	C19	1.307979
N13	C19	1.335223
N13	C20	1.317886
N14	C18	1.315514
N14	C24	1.322528
N15	C20	1.328755
N15	C26	1.310555
C16	C18	1.409748
C16	C17	1.394086
C17	C21	1.387408
C17	C22	1.514066
C21	H31	1.078822
C21	C24	1.380776
C23	C25	1.366458
C24	H32	1.082313
C25	C26	1.414417
C25	H33	1.079526
C27	H36	1.085975
C27	H34	1.088891
C27	H35	1.089165
C28	H39	1.085321
C28	H38	1.090083
C28	H37	1.090005
C29	H40	1.089609
C29	H41	1.086345
C29	H42	1.089619

Solvation input


CPCM Dielectric	-0.05860294Eh
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	-1943.85181433	Eh
Nuclear Repulsion	3316.23655923	Eh
Electronic Energy	-5260.08837357	Eh
One Electron Energy	-9268.95006126	Eh
Two Electron Energy	4008.86168769	Eh
Potential Energy	-3881.11017158	Eh
Kinetic Energy	1937.25835725	Eh
Virial Ratio	2.00340350
Dispersion correction	-0.022331594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.92169	31.50271	-3.41898
y	1.56146	-3.94363	-2.38217
z	12.48013	-8.93913	3.54101
μ [Debye]			13.89945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85181433	Eh
Final Single Point Energy	-1943.87414593
CPCM Dielectric	-0.05860294	Eh
Nuclear Repulsion	3316.23655923	Eh
Dispersion correction	-0.022331594	Eh

Report data

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