prosulfuron_CONF534_water

Title:	prosulfuron_CONF534_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426986
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_CONF534_water
S	1.137170	0.531209	1.519023
F	3.842287	-2.073427	0.333618
F	3.837566	-3.957426	-0.706163
F	2.135446	-3.376544	0.471186
O	1.163491	-0.885037	1.834250
O	1.244991	1.483763	2.607082
O	-0.017363	2.934504	0.255531
O	-6.389296	0.924266	-0.897491
N	-0.329456	0.739853	0.744969
N	-2.043009	2.032114	-0.153096
N	-2.796971	-0.111510	0.350681
N	-4.221595	1.526795	-0.554254
N	-5.051291	-0.622417	-0.038009
C	2.498315	0.190921	-0.885219
C	1.660037	-0.994512	-1.302767
C	2.347281	0.935242	0.289440
C	2.468607	-2.260785	-1.589786
C	3.490767	0.617382	-1.766877
C	3.153798	2.033878	0.575177
C	3.065809	-2.908457	-0.373055
C	4.305494	1.701571	-1.491737
C	4.142848	2.412264	-0.312056
C	-0.739359	1.962403	0.293538
C	-3.046202	1.102547	-0.110904
C	-3.841575	-0.945212	0.372959
C	-5.179121	0.623747	-0.491632
C	-3.605886	-2.306158	0.916400
C	-6.649556	2.234978	-1.402458
H	0.864438	-1.223598	-0.600612
H	1.158272	-0.727099	-2.234513
H	1.818353	-2.993093	-2.071399
H	3.276061	-2.055100	-2.293987
H	3.626398	0.086495	-2.700908
H	3.014975	2.598287	1.485180
H	5.065410	1.993841	-2.203951
H	4.771661	3.261993	-0.086053
H	-1.030021	-0.015152	0.793480
H	-2.308968	2.941031	-0.510677
H	-2.722098	-2.754474	0.463615
H	-3.418559	-2.241239	1.990059
H	-4.462802	-2.953006	0.753514
H	-6.056798	2.444112	-2.291768
H	-6.458547	2.997693	-0.648786
H	-7.703835	2.242477	-1.662802

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	1.771859
S1	N9	1.671432
S1	O5	1.451142
S1	O6	1.450123
F2	C20	1.341484
F3	C20	1.344212
F4	C20	1.340680
O7	C23	1.211488
O8	C28	1.428528
O8	C26	1.311319
N9	C23	1.366177
N9	H37	1.031105
N10	C23	1.379799
N10	C24	1.368310
N10	H38	1.012289
N11	C25	1.336695
N11	C24	1.322540
N12	C24	1.325931
N12	C26	1.317677
N13	C26	1.332306
N13	C25	1.317765
C14	C15	1.510731
C14	C16	1.398803
C14	C18	1.394328
C15	C17	1.529579
C15	H30	1.091526
C15	H29	1.085578
C16	C19	1.392522
C17	C20	1.502186
C17	H31	1.091355
C17	H32	1.090957
C18	C21	1.383816
C18	H33	1.082890
C19	C22	1.381513
C19	H34	1.079785
C21	C22	1.386790
C21	H35	1.081731
C22	H36	1.080982
C25	C27	1.484268
C27	H40	1.091810
C27	H39	1.089533
C27	H41	1.085932
C28	H43	1.089146
C28	H42	1.089023
C28	H44	1.085974

Solvation input


CPCM Dielectric	-0.05482755Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88246736	Eh
Nuclear Repulsion	3009.86782503	Eh
Electronic Energy	-4863.75029239	Eh
One Electron Energy	-8532.58500552	Eh
Two Electron Energy	3668.83471313	Eh
Potential Energy	-3701.26985985	Eh
Kinetic Energy	1847.38739250	Eh
Virial Ratio	2.00351582
Dispersion correction	-0.023400410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.02968	17.39611	-1.63358
y	11.69698	-11.06985	0.62713
z	-11.66206	7.93763	-3.72444
μ [Debye]			10.45952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88246736	Eh
Final Single Point Energy	-1853.90586777
CPCM Dielectric	-0.05482755	Eh
Nuclear Repulsion	3009.86782503	Eh
Dispersion correction	-0.023400410	Eh

Report data

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