prosulfuron_CONF420_water

Title:	prosulfuron_CONF420_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427034
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_CONF420_water
S	1.143800	1.518137	1.586965
F	0.520409	-2.819576	-2.554664
F	0.028986	-2.624987	-0.469883
F	1.834133	-3.635185	-1.056919
O	1.173965	0.471113	2.593700
O	0.877849	2.877867	2.011967
O	0.216879	2.702171	-0.957414
O	-3.267992	-1.746154	1.776188
N	-0.056760	1.015691	0.537545
N	-1.643382	1.431218	-1.115953
N	-3.751668	0.602466	-1.370171
N	-2.387664	-0.189173	0.371586
N	-4.576697	-1.008749	0.134269
C	3.126610	0.328302	0.047747
C	2.444877	-1.014642	0.056266
C	2.623440	1.503412	0.615027
C	1.789728	-1.281276	-1.301132
C	4.337540	0.430412	-0.632808
C	3.288745	2.719854	0.501409
C	1.048565	-2.587453	-1.345250
C	5.013416	1.633274	-0.749974
C	4.487049	2.784496	-0.184869
C	-0.447531	1.786266	-0.525508
C	-2.625317	0.580324	-0.681933
C	-4.703033	-0.212731	-0.917991
C	-3.398984	-0.957567	0.737231
C	-6.003897	-0.195517	-1.632339
C	-2.029769	-1.756240	2.489163
H	3.203276	-1.773618	0.251546
H	1.719445	-1.101877	0.859600
H	1.086373	-0.486850	-1.556027
H	2.543602	-1.293681	-2.090302
H	4.760524	-0.461188	-1.079070
H	2.881015	3.616943	0.942551
H	5.953180	1.670384	-1.283676
H	5.003295	3.729789	-0.274109
H	-0.717251	0.300757	0.874815
H	-1.888975	1.992947	-1.921548
H	-6.533948	0.727779	-1.389508
H	-5.854845	-0.204390	-2.710652
H	-6.630139	-1.034478	-1.343392
H	-1.210071	-2.094824	1.856746
H	-2.165002	-2.464449	3.300651
H	-1.800920	-0.776740	2.907857

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	1.770371
S1	N9	1.671849
S1	O5	1.452820
S1	O6	1.449214
F2	C20	1.339967
F3	C20	1.344328
F4	C20	1.340893
O7	C23	1.211142
O8	C28	1.428857
O8	C26	1.310900
N9	C23	1.369879
N9	H37	1.030112
N10	C23	1.380125
N10	C24	1.369887
N10	H38	1.012343
N11	C25	1.331957
N11	C24	1.320162
N12	C24	1.326087
N12	C26	1.321701
N13	C25	1.325465
N13	C26	1.324081
C14	C15	1.506098
C14	C16	1.398524
C14	C18	1.392815
C15	C17	1.530635
C15	H29	1.090572
C15	H30	1.085913
C16	C19	1.391140
C17	C20	1.502454
C17	H32	1.091453
C17	H31	1.091234
C18	C21	1.384707
C18	H33	1.083059
C19	C22	1.382421
C19	H34	1.079638
C21	C22	1.386260
C21	H35	1.081375
C22	H36	1.080765
C25	C27	1.484196
C27	H39	1.091969
C27	H40	1.088602
C27	H41	1.086059
C28	H44	1.089540
C28	H42	1.089264
C28	H43	1.085523

Solvation input


CPCM Dielectric	-0.04573362Eh
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	-1853.88300114	Eh
Nuclear Repulsion	3099.50438813	Eh
Electronic Energy	-4953.38738926	Eh
One Electron Energy	-8710.40481853	Eh
Two Electron Energy	3757.01742927	Eh
Potential Energy	-3701.28677569	Eh
Kinetic Energy	1847.40377456	Eh
Virial Ratio	2.00350721
Dispersion correction	-0.025902896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.99437	2.77725	0.78288
y	8.28405	-8.91282	-0.62877
z	1.46694	-3.15225	-1.68531
μ [Debye]			4.98642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88300114	Eh
Final Single Point Energy	-1853.90890403
CPCM Dielectric	-0.04573362	Eh
Nuclear Repulsion	3099.50438813	Eh
Dispersion correction	-0.025902896	Eh

Report data

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