pyroxsulam_CONF49_water

Title:	pyroxsulam_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429157
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_CONF49_water
S	1.886803	1.674194	0.766613
F	3.645983	-2.528192	-0.086567
F	4.087499	-0.665625	0.851412
F	2.278134	-1.756463	1.355167
O	0.890907	2.425829	-1.789489
O	2.193826	0.881564	1.934996
O	2.664053	2.864949	0.488658
O	-1.310512	-2.585086	1.052496
O	-5.604504	-1.077513	-0.196968
N	0.310827	2.186773	0.927243
N	-1.815007	-0.428604	0.738600
N	-0.577313	0.016618	1.010653
N	-1.951335	1.731061	0.438105
N	1.100572	0.478365	-2.948370
N	-3.917775	0.429529	0.090932
C	1.873368	0.625475	-0.681050
C	2.353056	-0.683486	-0.749724
C	1.283590	1.167146	-1.842133
C	-0.740764	1.296734	0.798390
C	-2.638262	0.606246	0.403450
C	2.171047	-1.388408	-1.929635
C	3.089481	-1.400512	0.363233
C	-2.238000	-1.718388	0.738805
C	1.523912	-0.772662	-2.982571
C	-3.547529	-1.936099	0.412690
C	-4.344885	-0.809300	0.102511
C	0.135542	2.966832	-2.873720
C	-1.657094	-3.971511	1.060609
C	-6.478360	0.000061	-0.525695
H	0.132753	3.109634	0.543944
H	2.512497	-2.403972	-2.049938
H	1.349976	-1.318675	-3.900740
H	-3.969586	-2.929461	0.387803
H	0.720542	3.000870	-3.791230
H	-0.119507	3.978041	-2.570960
H	-0.778269	2.398595	-3.042233
H	-2.432950	-4.175046	1.798518
H	-0.750203	-4.502130	1.332756
H	-1.986190	-4.296190	0.073580
H	-6.139755	0.535756	-1.411921
H	-6.582040	0.699694	0.303006
H	-7.442195	-0.457585	-0.730275

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	1.787658
S1	O7	1.448887
S1	O6	1.444868
S1	N10	1.665004
F2	C22	1.335544
F3	C22	1.332073
F4	C22	1.330007
O5	C18	1.319566
O5	C27	1.427872
O8	C23	1.307594
O8	C28	1.429111
O9	C26	1.322220
O9	C29	1.425781
N10	H30	1.015037
N10	C19	1.383697
N11	C20	1.364181
N11	N12	1.343176
N11	C23	1.357375
N12	C19	1.307849
N13	C20	1.318438
N13	C19	1.335637
N14	C24	1.321157
N14	C18	1.315931
N15	C20	1.328928
N15	C26	1.310441
C16	C18	1.410446
C16	C17	1.395778
C17	C22	1.514966
C17	C21	1.386446
C21	C24	1.380797
C21	H31	1.078161
C23	C25	1.366973
C24	H32	1.082321
C25	H33	1.079592
C25	C26	1.414802
C27	H35	1.085936
C27	H34	1.088673
C27	H36	1.089193
C28	H37	1.089903
C28	H38	1.085390
C28	H39	1.089930
C29	H42	1.086403
C29	H40	1.089504
C29	H41	1.089487

Solvation input


CPCM Dielectric	-0.05787279Eh
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	-1943.85087179	Eh
Nuclear Repulsion	3343.29558039	Eh
Electronic Energy	-5287.14645218	Eh
One Electron Energy	-9322.93553535	Eh
Two Electron Energy	4035.78908316	Eh
Potential Energy	-3881.10311196	Eh
Kinetic Energy	1937.25224017	Eh
Virial Ratio	2.00340618
Dispersion correction	-0.023048506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.28883	29.87360	-3.41523
y	-0.99419	-2.19298	-3.18717
z	-13.92016	10.96225	-2.95791
μ [Debye]			14.05389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85087179	Eh
Final Single Point Energy	-1943.8739203
CPCM Dielectric	-0.05787279	Eh
Nuclear Repulsion	3343.29558039	Eh
Dispersion correction	-0.023048506	Eh

Report data

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