prosulfuron_CONF481_gas

Title:	prosulfuron_CONF481_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427136
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF481_gas
S	0.597256	-0.270587	1.113544
F	3.067254	-3.796030	-1.346983
F	4.950165	-3.858926	-0.301773
F	4.810957	-2.886168	-2.218979
O	0.869134	-1.640130	0.754564
O	0.337807	0.086183	2.494003
O	-0.192420	-0.101805	-1.812639
O	-4.530260	1.249191	2.565755
N	-0.803461	0.258674	0.350863
N	-2.312200	0.545696	-1.396535
N	-4.519520	1.097957	-1.388398
N	-3.359937	0.904166	0.648518
N	-5.644493	1.459883	0.648612
C	2.761720	0.459654	-0.529830
C	2.905003	-0.890063	-1.183653
C	1.847235	0.816987	0.466129
C	3.840402	-1.785503	-0.367857
C	3.672515	1.445221	-0.915028
C	1.851044	2.086681	1.041115
C	4.162035	-3.084980	-1.059738
C	3.681626	2.709330	-0.356937
C	2.764957	3.035869	0.630552
C	-1.022830	0.197184	-0.994368
C	-3.430480	0.858406	-0.677477
C	-5.600457	1.397393	-0.673095
C	-4.498982	1.200352	1.257068
C	-6.862228	1.654702	-1.422738
C	-3.344859	0.956559	3.294849
H	1.945744	-1.372356	-1.334768
H	3.329951	-0.724125	-2.175000
H	4.783995	-1.270401	-0.170786
H	3.391100	-2.013500	0.599191
H	4.393858	1.201090	-1.685340
H	1.141981	2.330847	1.819689
H	4.406411	3.439446	-0.691882
H	2.763655	4.018425	1.081726
H	-1.587590	0.512356	0.958864
H	-2.449151	0.521292	-2.396928
H	-7.579031	2.186815	-0.803902
H	-6.662341	2.212905	-2.334928
H	-7.307909	0.702891	-1.718375
H	-2.545374	1.664337	3.072713
H	-2.986000	-0.054520	3.099364
H	-3.617511	1.042885	4.342418

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	1.778879
S1	N9	1.680419
S1	O6	1.449229
S1	O5	1.441677
F2	C20	1.336655
F3	C20	1.339646
F4	C20	1.343304
O7	C23	1.203554
O8	C28	1.422107
O8	C26	1.309971
N9	C23	1.364386
N9	H37	1.024147
N10	C23	1.394874
N10	C24	1.365790
N10	H38	1.010018
N11	C25	1.330318
N11	C24	1.322423
N12	C24	1.328658
N12	C26	1.324946
N13	C25	1.323916
N13	C26	1.322789
C14	C15	1.506569
C14	C16	1.398536
C14	C18	1.396162
C15	C17	1.530460
C15	H30	1.091277
C15	H29	1.084260
C16	C19	1.393824
C17	C20	1.506913
C17	H31	1.092948
C17	H32	1.090430
C18	C21	1.381854
C18	H33	1.083197
C19	C22	1.380129
C19	H34	1.081002
C21	C22	1.386378
C21	H35	1.081929
C22	H36	1.081192
C25	C27	1.490047
C27	H41	1.091777
C27	H40	1.087950
C27	H39	1.086236
C28	H42	1.090628
C28	H43	1.090539
C28	H44	1.085906

Total SCF energy

	Value	Units
Total Energy	-1853.85766149	Eh
Nuclear Repulsion	2955.27167823	Eh
Electronic Energy	-4809.12933972	Eh
One Electron Energy	-8422.09271465	Eh
Two Electron Energy	3612.96337494	Eh
Potential Energy	-3701.29049643	Eh
Kinetic Energy	1847.43283495	Eh
Virial Ratio	2.00347771
Dispersion correction	-0.023497056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.02573	19.22401	-0.80172
y	23.54499	-21.28760	2.25738
z	5.33688	-5.33340	0.00349
μ [Debye]			6.08894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85766149	Eh
Final Single Point Energy	-1853.88115854
Nuclear Repulsion	2955.27167823	Eh
Dispersion correction	-0.023497056	Eh

Report data

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