pyroxsulam_CONF29_octanol

Title:	pyroxsulam_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429181
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_CONF29_octanol
S	1.528805	1.492570	1.384851
F	3.525681	-1.019709	1.937620
F	1.712681	-1.975047	1.216875
F	3.620936	-2.551267	0.460393
O	1.828520	2.897434	-1.064622
O	1.361441	0.440184	2.358125
O	2.237669	2.703328	1.739246
O	-1.242196	-2.644021	-0.609054
O	-5.778457	-1.339616	-0.619446
N	0.022554	1.980338	0.916851
N	-1.934152	-0.589963	-0.062501
N	-0.698638	-0.123009	0.185325
N	-2.256977	1.488258	0.518495
N	2.788534	1.317665	-2.385502
N	-4.170891	0.169076	-0.052574
C	2.265856	0.819085	-0.095812
C	2.804846	-0.460435	-0.241066
C	2.308868	1.678356	-1.215479
C	-0.973274	1.107961	0.536456
C	-2.873258	0.387786	0.129363
C	3.317402	-0.819229	-1.481285
C	2.902164	-1.498040	0.862770
C	-2.264206	-1.842932	-0.462164
C	3.275260	0.096516	-2.513970
C	-3.594291	-2.097330	-0.656666
C	-4.506600	-1.039488	-0.427840
C	1.799966	3.775738	-2.187155
C	-1.487672	-3.981739	-1.041824
C	-6.758251	-0.327990	-0.406284
H	-0.131421	2.975062	0.801229
H	3.747902	-1.790787	-1.664898
H	3.662267	-0.171537	-3.489477
H	-3.949505	-3.066394	-0.973419
H	1.365037	4.700732	-1.818217
H	1.179281	3.378682	-2.990488
H	2.801689	3.973586	-2.567836
H	-2.111148	-4.518502	-0.325669
H	-0.513823	-4.458795	-1.099591
H	-1.956132	-3.994928	-2.026872
H	-6.614428	0.519500	-1.077050
H	-6.753520	0.025747	0.625092
H	-7.715480	-0.796862	-0.619874

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	N10	1.650980
S1	C16	1.785830
S1	O7	1.447073
S1	O6	1.443187
F2	C22	1.331494
F3	C22	1.329585
F4	C22	1.337097
O5	C18	1.318955
O5	C27	1.425592
O8	C23	1.306838
O8	C28	1.427248
O9	C26	1.320761
O9	C29	1.424367
N10	C19	1.377467
N10	H30	1.013189
N11	N12	1.343860
N11	C20	1.369206
N11	C23	1.355949
N12	C19	1.309200
N13	C19	1.338970
N13	C20	1.319949
N14	C18	1.314964
N14	C24	1.320837
N15	C20	1.328453
N15	C26	1.309256
C16	C18	1.412038
C16	C17	1.395987
C17	C21	1.389097
C17	C22	1.518074
C21	H31	1.078410
C21	C24	1.380870
C23	C25	1.368092
C24	H32	1.083162
C25	H33	1.079627
C25	C26	1.415521
C27	H34	1.086689
C27	H35	1.090068
C27	H36	1.089730
C28	H39	1.090848
C28	H38	1.085956
C28	H37	1.090740
C29	H42	1.087083
C29	H40	1.090345
C29	H41	1.090362

Solvation input


CPCM Dielectric	-0.04788037Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1943.85118253	Eh
Nuclear Repulsion	3294.79577264	Eh
Electronic Energy	-5238.64695518	Eh
One Electron Energy	-9226.38788369	Eh
Two Electron Energy	3987.74092851	Eh
Potential Energy	-3881.06436198	Eh
Kinetic Energy	1937.21317945	Eh
Virial Ratio	2.00342657
Dispersion correction	-0.021675187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.16188	23.60680	-1.55508
y	2.53697	-4.67488	-2.13791
z	-19.56759	15.57976	-3.98782
μ [Debye]			12.16129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85118253	Eh
Final Single Point Energy	-1943.87285772
CPCM Dielectric	-0.04788037	Eh
Nuclear Repulsion	3294.79577264	Eh
Dispersion correction	-0.021675187	Eh

Report data

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