pyroxsulam_CONF22_gas

Title:	pyroxsulam_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429200
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_CONF22_gas
S	1.586605	1.370799	1.251341
F	4.216107	-2.246925	0.181191
F	3.966211	-0.613038	1.533426
F	2.386750	-2.078456	1.268064
O	1.261068	2.610767	-1.363882
O	1.524036	0.302561	2.211557
O	2.347408	2.572295	1.480092
O	-1.812364	-2.836505	-0.444216
O	-6.033212	-0.915461	-0.545800
N	0.030389	1.884685	0.990579
N	-2.128100	-0.570256	0.086646
N	-0.853667	-0.193695	0.337502
N	-2.263473	1.564016	0.577894
N	2.020793	0.956670	-2.714756
N	-4.284352	0.426506	0.014347
C	2.083285	0.675347	-0.330617
C	2.763466	-0.529824	-0.488065
C	1.792275	1.408031	-1.501864
C	-1.020038	1.072481	0.639592
C	-2.978169	0.515058	0.224768
C	3.012513	-0.988246	-1.778783
C	3.322853	-1.364904	0.651653
C	-2.589439	-1.794760	-0.271207
C	2.598024	-0.223281	-2.848413
C	-3.939104	-1.902020	-0.486199
C	-4.738639	-0.750965	-0.329379
C	0.953156	3.350838	-2.538000
C	-0.496882	-2.965631	0.105831
C	-6.880816	0.211399	-0.382753
H	-0.103374	2.879556	0.887313
H	3.532457	-1.915400	-1.958931
H	2.759588	-0.567453	-3.862996
H	-4.368750	-2.851728	-0.764747
H	0.534853	4.289862	-2.186959
H	0.223897	2.832695	-3.160109
H	1.844984	3.546765	-3.132622
H	-0.264054	-4.023020	0.015310
H	-0.458913	-2.672043	1.152297
H	0.224211	-2.378584	-0.455316
H	-6.618877	1.015339	-1.071303
H	-6.840038	0.602634	0.633905
H	-7.885045	-0.143473	-0.598846

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	O6	1.437728
S1	C16	1.798037
S1	O7	1.440396
S1	N10	1.659483
F2	C22	1.340596
F3	C22	1.325419
F4	C22	1.328686
O5	C18	1.322042
O5	C27	1.421643
O8	C23	1.311110
O8	C28	1.431684
O9	C26	1.322806
O9	C29	1.419447
N10	H30	1.009121
N10	C19	1.373413
N11	N12	1.352371
N11	C23	1.356577
N11	C20	1.385497
N12	C19	1.312303
N13	C19	1.338486
N13	C20	1.317498
N14	C18	1.314174
N14	C24	1.320358
N15	C20	1.325984
N15	C26	1.308038
C16	C18	1.411854
C16	C17	1.392793
C17	C21	1.392167
C17	C22	1.519615
C21	H31	1.078151
C21	C24	1.378797
C23	C25	1.370884
C24	H32	1.083483
C25	H33	1.078949
C25	C26	1.410240
C27	H35	1.089638
C27	H36	1.089642
C27	H34	1.086266
C28	H38	1.087532
C28	H37	1.086496
C28	H39	1.086041
C29	H40	1.090428
C29	H42	1.086787
C29	H41	1.090101

Total SCF energy

	Value	Units
Total Energy	-1943.81393391	Eh
Nuclear Repulsion	3313.82598666	Eh
Electronic Energy	-5257.63992057	Eh
One Electron Energy	-9262.23274384	Eh
Two Electron Energy	4004.59282327	Eh
Potential Energy	-3881.05824563	Eh
Kinetic Energy	1937.24431172	Eh
Virial Ratio	2.00339122
Dispersion correction	-0.023647435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.53448	25.63738	-0.89710
y	5.24874	-6.00091	-0.75216
z	-15.98693	13.78492	-2.20201
μ [Debye]			6.33892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.81393391	Eh
Final Single Point Energy	-1943.83758135
Nuclear Repulsion	3313.82598666	Eh
Dispersion correction	-0.023647435	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License