prosulfuron_CONF459_water

Title:	prosulfuron_CONF459_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427011
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_CONF459_water
S	1.367853	1.772805	1.556817
F	1.176565	-0.699434	-1.803473
F	-0.132531	-1.850051	-0.544290
F	0.886828	-2.800259	-2.182023
O	1.457673	0.973815	2.766424
O	1.255907	3.212375	1.688285
O	0.202063	2.515983	-1.042860
O	-5.288960	-1.450141	-1.293565
N	0.012595	1.183173	0.785665
N	-1.601525	1.172953	-0.887787
N	-2.193769	-0.267644	0.841402
N	-3.451253	-0.117887	-1.140452
N	-4.066838	-1.645516	0.548936
C	3.127710	0.093616	0.203970
C	2.489654	-1.163750	0.750405
C	2.710695	1.404939	0.461605
C	2.189844	-2.232077	-0.301828
C	4.252744	-0.049419	-0.606975
C	3.360878	2.507338	-0.087332
C	1.037095	-1.895175	-1.204374
C	4.912566	1.037579	-1.153525
C	4.462265	2.324165	-0.901214
C	-0.411007	1.682578	-0.413067
C	-2.434055	0.224426	-0.361874
C	-3.031440	-1.225360	1.248044
C	-4.236322	-1.042393	-0.626785
C	-2.761870	-1.837062	2.573334
C	-5.583015	-0.855844	-2.559686
H	3.192906	-1.605776	1.459898
H	1.591920	-0.970503	1.330202
H	3.061626	-2.436983	-0.923453
H	1.950690	-3.167179	0.207217
H	4.630768	-1.041998	-0.814920
H	3.015553	3.510009	0.115128
H	5.781090	0.875898	-1.777746
H	4.964399	3.181295	-1.327563
H	-0.598854	0.509186	1.271120
H	-1.868145	1.529447	-1.796479
H	-1.758210	-2.262593	2.594398
H	-2.801610	-1.074622	3.352052
H	-3.482078	-2.615931	2.804805
H	-4.784746	-1.033272	-3.278678
H	-5.757797	0.214823	-2.464754
H	-6.492119	-1.339624	-2.903866

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	1.771451
S1	N9	1.667053
S1	O5	1.452447
S1	O6	1.449889
F2	C20	1.344681
F3	C20	1.343790
F4	C20	1.340729
O7	C23	1.211222
O8	C28	1.429237
O8	C26	1.311069
N9	C23	1.365944
N9	H37	1.031404
N10	C23	1.379279
N10	C24	1.367258
N10	H38	1.011877
N11	C25	1.335766
N11	C24	1.322022
N12	C24	1.325916
N12	C26	1.317155
N13	C26	1.332217
N13	C25	1.318079
C14	C15	1.512176
C14	C16	1.399945
C14	C18	1.394200
C15	C17	1.529184
C15	H29	1.092397
C15	H30	1.086018
C16	C19	1.392607
C17	C20	1.502306
C17	H32	1.091209
C17	H31	1.090141
C18	C21	1.384069
C18	H33	1.082292
C19	C22	1.381669
C19	H34	1.079624
C21	C22	1.386267
C21	H35	1.081724
C22	H36	1.081011
C25	C27	1.484332
C27	H40	1.090548
C27	H39	1.090346
C27	H41	1.085779
C28	H43	1.088985
C28	H42	1.088882
C28	H44	1.085805

Solvation input


CPCM Dielectric	-0.05110341Eh
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	-1853.88347593	Eh
Nuclear Repulsion	3148.41173495	Eh
Electronic Energy	-5002.29521089	Eh
One Electron Energy	-8809.62002640	Eh
Two Electron Energy	3807.32481552	Eh
Potential Energy	-3701.28024560	Eh
Kinetic Energy	1847.39676966	Eh
Virial Ratio	2.00351127
Dispersion correction	-0.026013662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.49818	1.82284	0.32466
y	-2.95863	0.51725	-2.44138
z	3.28211	-4.79839	-1.51628
μ [Debye]			7.35140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88347593	Eh
Final Single Point Energy	-1853.90948959
CPCM Dielectric	-0.05110341	Eh
Nuclear Repulsion	3148.41173495	Eh
Dispersion correction	-0.026013662	Eh

Report data

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