pyroxsulam_CONF49_gas

Title:	pyroxsulam_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429189
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_gas
S	1.868410	1.668739	0.787732
F	3.633160	-2.528548	-0.100286
F	4.050868	-0.708386	0.927555
F	2.188209	-1.773642	1.277364
O	0.874822	2.441628	-1.804188
O	2.156741	0.855043	1.934520
O	2.602379	2.877834	0.510129
O	-1.385239	-2.645746	1.037527
O	-5.699561	-1.094570	-0.100302
N	0.266942	2.135377	0.893938
N	-1.868160	-0.484444	0.705624
N	-0.617173	-0.047930	0.945087
N	-2.001017	1.681071	0.440878
N	1.297728	0.577829	-3.020772
N	-3.994278	0.391226	0.130065
C	1.897158	0.648334	-0.693903
C	2.417309	-0.639963	-0.780823
C	1.359790	1.212746	-1.872511
C	-0.773937	1.243546	0.772282
C	-2.703726	0.569812	0.405000
C	2.356048	-1.293584	-2.009082
C	3.069992	-1.401498	0.363676
C	-2.307262	-1.762796	0.740925
C	1.783776	-0.648482	-3.083713
C	-3.631839	-1.972153	0.464325
C	-4.428424	-0.837729	0.163014
C	0.240992	2.984342	-2.953828
C	-1.764520	-4.005545	1.131708
C	-6.543734	0.001899	-0.419970
H	0.073479	3.059333	0.533704
H	2.746248	-2.289710	-2.138052
H	1.718276	-1.141918	-4.046212
H	-4.072744	-2.956407	0.469171
H	0.931295	3.065566	-3.792738
H	-0.095047	3.974491	-2.659004
H	-0.615889	2.383913	-3.259429
H	-2.520857	-4.156790	1.904854
H	-0.864617	-4.548910	1.403056
H	-2.139281	-4.383983	0.178104
H	-6.202310	0.523833	-1.314087
H	-6.597761	0.719784	0.398430
H	-7.526246	-0.426959	-0.598088

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	1.799248
S1	O7	1.441418
S1	O6	1.435395
S1	N10	1.671446
F2	C22	1.342632
F3	C22	1.326831
F4	C22	1.323200
O5	C27	1.420546
O5	C18	1.322881
O8	C23	1.310610
O8	C28	1.414842
O9	C26	1.323288
O9	C29	1.420232
N10	H30	1.010392
N10	C19	1.376078
N11	C20	1.378405
N11	N12	1.346423
N11	C23	1.352124
N12	C19	1.312382
N13	C19	1.344240
N13	C20	1.315288
N14	C24	1.320622
N14	C18	1.313573
N15	C20	1.331543
N15	C26	1.303802
C16	C18	1.412955
C16	C17	1.392057
C17	C22	1.521778
C17	C21	1.392693
C21	C24	1.377855
C21	H31	1.077570
C23	C25	1.369249
C24	H32	1.083593
C25	H33	1.078507
C25	C26	1.418539
C27	H35	1.086388
C27	H34	1.089443
C27	H36	1.090024
C28	H37	1.092097
C28	H38	1.085680
C28	H39	1.092255
C29	H41	1.089980
C29	H40	1.090152
C29	H42	1.086727

Total SCF energy

	Value	Units
Total Energy	-1943.81676094	Eh
Nuclear Repulsion	3325.77549018	Eh
Electronic Energy	-5269.59225112	Eh
One Electron Energy	-9286.82896839	Eh
Two Electron Energy	4017.23671726	Eh
Potential Energy	-3881.07640400	Eh
Kinetic Energy	1937.25964306	Eh
Virial Ratio	2.00338474
Dispersion correction	-0.022495056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.72952	30.41124	-2.31827
y	-0.69898	-1.31276	-2.01174
z	-13.75185	11.94305	-1.80880
μ [Debye]			9.05582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.81676094	Eh
Final Single Point Energy	-1943.839256
Nuclear Repulsion	3325.77549018	Eh
Dispersion correction	-0.022495056	Eh

Report data

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