pyroxsulam_CONF1_gas

Title:	pyroxsulam_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429207
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_CONF1_gas
S	1.960714	1.361913	-1.104592
F	3.884313	-2.268039	1.015048
F	2.667119	-2.089315	-0.726741
F	4.268252	-0.674888	-0.353864
O	0.601840	2.633065	1.122927
O	2.710197	2.591425	-1.054499
O	2.317427	0.278776	-1.978507
O	-1.773697	-2.936166	-0.934770
O	-5.668811	-0.774870	0.387977
N	0.396963	1.820526	-1.491930
N	-1.886852	-0.599516	-0.807991
N	-0.644946	-0.280683	-1.232562
N	-1.841130	1.590913	-0.783472
N	0.730225	1.006186	2.696337
N	-3.878632	0.517892	-0.153898
C	1.796152	0.699810	0.564305
C	2.341559	-0.504635	1.004299
C	1.036388	1.443371	1.494711
C	-0.690069	1.029714	-1.182752
C	-2.615032	0.548924	-0.555291
C	2.032301	-0.939857	2.290236
C	3.294702	-1.379080	0.204228
C	-2.430784	-1.835356	-0.660227
C	1.207371	-0.163903	3.077752
C	-3.733773	-1.883470	-0.241569
C	-4.413001	-0.667150	-0.010939
C	-0.351729	3.295997	1.945030
C	-0.354544	-3.060523	-0.781146
C	-6.389482	0.421381	0.643813
H	0.226930	2.805648	-1.340006
H	2.427676	-1.861278	2.686533
H	0.930438	-0.495454	4.071504
H	-4.221138	-2.835505	-0.098609
H	0.060287	3.529189	2.925670
H	-1.253092	2.695833	2.063984
H	-0.597360	4.213893	1.419252
H	-0.169099	-4.131038	-0.764646
H	-0.016138	-2.622892	0.157581
H	0.178198	-2.599126	-1.605892
H	-6.467314	1.042356	-0.248678
H	-5.923787	1.010500	1.434226
H	-7.380417	0.105110	0.958116

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	O7	1.436718
S1	C16	1.802964
S1	O6	1.440810
S1	N10	1.675015
F2	C22	1.339895
F3	C22	1.328532
F4	C22	1.324822
O5	C18	1.320010
O5	C27	1.422894
O8	C23	1.311076
O8	C28	1.432850
O9	C26	1.322042
O9	C29	1.419801
N10	H30	1.011166
N10	C19	1.379352
N11	C23	1.358307
N11	N12	1.350646
N11	C20	1.383119
N12	C19	1.312119
N13	C20	1.317851
N13	C19	1.341384
N14	C18	1.314828
N14	C24	1.319945
N15	C20	1.326184
N15	C26	1.307789
C16	C18	1.412721
C16	C17	1.393467
C17	C22	1.520937
C17	C21	1.392369
C21	H31	1.078142
C21	C24	1.379419
C23	C25	1.369441
C24	H32	1.083587
C25	H33	1.079043
C25	C26	1.412082
C27	H36	1.085960
C27	H35	1.089404
C27	H34	1.088940
C28	H38	1.089609
C28	H37	1.086584
C28	H39	1.084854
C29	H42	1.086631
C29	H41	1.090269
C29	H40	1.090050

Total SCF energy

	Value	Units
Total Energy	-1943.81295210	Eh
Nuclear Repulsion	3366.73373886	Eh
Electronic Energy	-5310.54669097	Eh
One Electron Energy	-9367.74497579	Eh
Two Electron Energy	4057.19828482	Eh
Potential Energy	-3881.06484427	Eh
Kinetic Energy	1937.25189216	Eh
Virial Ratio	2.00338679
Dispersion correction	-0.025349457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.10842	29.25742	-1.85101
y	5.51049	-6.31633	-0.80584
z	10.88561	-8.90228	1.98333
μ [Debye]			7.19343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.8129521	Eh
Final Single Point Energy	-1943.83830156
Nuclear Repulsion	3366.73373886	Eh
Dispersion correction	-0.025349457	Eh

Report data

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