pyroxsulam_CONF50_gas

Title:	pyroxsulam_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429188
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_CONF50_gas
S	1.800952	1.370673	-0.962501
F	4.004922	-0.970207	-0.553052
F	3.626396	-2.455846	0.927737
F	2.114359	-2.050143	-0.519926
O	1.027072	2.866669	1.368856
O	2.541145	2.602144	-1.071645
O	2.025376	0.264675	-1.848870
O	-1.588873	-2.913768	-0.682226
O	-5.923166	-1.114886	-0.150076
N	0.202153	1.810353	-1.097961
N	-2.014381	-0.712999	-0.666793
N	-0.731834	-0.344923	-0.852713
N	-2.098153	1.468366	-0.761882
N	1.561440	1.421668	3.030834
N	-4.153615	0.284851	-0.436543
C	1.936234	0.801400	0.738129
C	2.473289	-0.416929	1.148368
C	1.511082	1.695168	1.746955
C	-0.861604	0.959527	-0.906615
C	-2.837860	0.391660	-0.613532
C	2.524655	-0.689102	2.512928
C	3.048377	-1.474076	0.217789
C	-2.496577	-1.973215	-0.579165
C	2.053457	0.253163	3.401773
C	-3.847363	-2.109501	-0.400216
C	-4.625782	-0.925897	-0.331789
C	0.591238	3.776386	2.368451
C	-2.018467	-4.261285	-0.649215
C	-6.757854	0.031702	-0.088997
H	0.004952	2.790230	-0.954939
H	2.931300	-1.613898	2.888089
H	2.081382	0.061220	4.467773
H	-4.322976	-3.073842	-0.317601
H	-0.229181	3.364999	2.956114
H	0.250290	4.656291	1.829909
H	1.402639	4.051195	3.041756
H	-1.124516	-4.864028	-0.776890
H	-2.716055	-4.477750	-1.461245
H	-2.486018	-4.509226	0.306315
H	-6.711866	0.612197	-1.010772
H	-6.486125	0.683733	0.741612
H	-7.766482	-0.346540	0.056353

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	1.798476
S1	O6	1.440944
S1	N10	1.663679
S1	O7	1.435008
F2	C22	1.327802
F3	C22	1.342388
F4	C22	1.322296
O5	C18	1.322739
O5	C27	1.420115
O8	C28	1.414724
O8	C23	1.311178
O9	C26	1.323609
O9	C29	1.419542
N10	H30	1.009704
N10	C19	1.375535
N11	N12	1.347209
N11	C20	1.378849
N11	C23	1.352160
N12	C19	1.311997
N13	C19	1.344960
N13	C20	1.314713
N14	C18	1.313653
N14	C24	1.321015
N15	C20	1.331895
N15	C26	1.303774
C16	C18	1.413261
C16	C17	1.393216
C17	C21	1.392387
C17	C22	1.521270
C21	H31	1.077661
C21	C24	1.378382
C23	C25	1.369387
C24	H32	1.083503
C25	H33	1.078419
C25	C26	1.418287
C27	H36	1.089601
C27	H35	1.086511
C27	H34	1.089805
C28	H37	1.085702
C28	H38	1.092190
C28	H39	1.092299
C29	H41	1.090363
C29	H42	1.086979
C29	H40	1.090302

Total SCF energy

	Value	Units
Total Energy	-1943.81752458	Eh
Nuclear Repulsion	3284.30577258	Eh
Electronic Energy	-5228.12329717	Eh
One Electron Energy	-9204.09087821	Eh
Two Electron Energy	3975.96758104	Eh
Potential Energy	-3881.06569338	Eh
Kinetic Energy	1937.24816879	Eh
Virial Ratio	2.00339108
Dispersion correction	-0.021427918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.19151	30.00841	-2.18310
y	3.18875	-4.60279	-1.41404
z	10.46283	-8.48331	1.97953
μ [Debye]			8.30821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.81752458	Eh
Final Single Point Energy	-1943.8389525
Nuclear Repulsion	3284.30577258	Eh
Dispersion correction	-0.021427918	Eh

Report data

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