pyroxsulam_CONF3_gas

Title:	pyroxsulam_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429198
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_CONF3_gas
S	1.843798	1.294496	-1.168538
F	2.851526	-2.099911	-0.737336
F	4.286513	-0.472297	-0.654866
F	4.295932	-2.006947	0.833077
O	0.649188	2.584512	1.173584
O	2.623305	2.502886	-1.254924
O	2.064889	0.158007	-2.020696
O	-1.841990	-2.955628	-0.495532
O	-5.886629	-0.786680	0.187353
N	0.267119	1.783407	-1.404433
N	-2.007791	-0.617022	-0.638945
N	-0.736639	-0.303577	-0.973408
N	-2.012020	1.565531	-0.853135
N	1.024153	1.000017	2.753784
N	-4.077485	0.501366	-0.303791
C	1.874621	0.698295	0.529024
C	2.547472	-0.450490	0.936922
C	1.177571	1.423221	1.518843
C	-0.818688	1.000439	-1.083017
C	-2.781564	0.530088	-0.581924
C	2.399666	-0.873131	2.255027
C	3.494483	-1.256890	0.063254
C	-2.535800	-1.846692	-0.415897
C	1.606310	-0.132147	3.105856
C	-3.875004	-1.891262	-0.123659
C	-4.597548	-0.680261	-0.089551
C	-0.196629	3.250321	2.102259
C	-0.412488	-3.032558	-0.440506
C	-6.659143	0.403915	0.214744
H	0.115690	2.774848	-1.280703
H	2.897675	-1.755154	2.625099
H	1.449218	-0.455827	4.127849
H	-4.356762	-2.837856	0.066002
H	0.344681	3.534572	3.003729
H	-1.048909	2.630215	2.379002
H	-0.548242	4.139688	1.587410
H	0.050489	-2.645255	-1.342995
H	-0.202549	-4.093563	-0.338202
H	-0.014708	-2.500185	0.422320
H	-6.304208	1.097894	0.977093
H	-7.673119	0.090588	0.448503
H	-6.645086	0.914836	-0.748250

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	1.437589
S1	C16	1.799478
S1	O6	1.440590
S1	N10	1.667512
F2	C22	1.328541
F3	C22	1.326120
F4	C22	1.340721
O5	C18	1.321737
O5	C27	1.421670
O8	C28	1.432628
O8	C23	1.310516
O9	C26	1.322774
O9	C29	1.419523
N10	H30	1.010542
N10	C19	1.376708
N11	C23	1.356699
N11	N12	1.351274
N11	C20	1.384860
N12	C19	1.311184
N13	C20	1.318293
N13	C19	1.340230
N14	C18	1.314427
N14	C24	1.320855
N15	C20	1.325743
N15	C26	1.308666
C16	C18	1.411077
C16	C17	1.392414
C17	C21	1.392075
C17	C22	1.520002
C21	H31	1.078393
C21	C24	1.379268
C23	C25	1.371443
C24	H32	1.083474
C25	H33	1.078936
C25	C26	1.410587
C27	H36	1.086128
C27	H35	1.089724
C27	H34	1.089249
C28	H39	1.089091
C28	H38	1.086403
C28	H37	1.085743
C29	H41	1.086722
C29	H40	1.090303
C29	H42	1.090227

Total SCF energy

	Value	Units
Total Energy	-1943.81380704	Eh
Nuclear Repulsion	3340.97389049	Eh
Electronic Energy	-5284.78769752	Eh
One Electron Energy	-9316.30823152	Eh
Two Electron Energy	4031.52053400	Eh
Potential Energy	-3881.05987399	Eh
Kinetic Energy	1937.24606696	Eh
Virial Ratio	2.00339025
Dispersion correction	-0.024528482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.41100	29.83321	-1.57779
y	5.08462	-5.82258	-0.73797
z	11.66575	-9.58077	2.08498
μ [Debye]			6.90562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.81380704	Eh
Final Single Point Energy	-1943.83833552
Nuclear Repulsion	3340.97389049	Eh
Dispersion correction	-0.024528482	Eh

Report data

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