flupyrsulfuron_CONF3_water

Title:	flupyrsulfuron_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426323
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14F3N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupyrsulfuron_CONF3_water
S	-1.774672	0.833866	1.299916
F	1.252187	-1.285582	-2.047254
F	1.333183	-2.967885	-0.712091
F	0.517281	-3.206044	-2.690103
O	-2.937686	1.656983	1.046219
O	-1.417445	0.454468	2.651446
O	-4.217796	-0.751667	1.977679
O	-5.442874	-0.772404	0.099064
O	-1.262100	1.919172	-1.391575
O	5.503248	1.537124	-1.495666
O	3.438379	0.798759	2.594121
N	-0.768938	-1.011844	-0.263687
N	-0.417906	1.562778	0.693958
N	0.977485	1.972685	-1.122222
N	3.233846	1.752094	-1.318160
N	2.193163	1.368366	0.763252
C	-1.904621	-0.642220	0.267273
C	-3.121732	-1.262252	0.013252
C	-0.767769	-2.020789	-1.117467
C	-3.112634	-2.296971	-0.909140
C	-1.917506	-2.690910	-1.489921
C	-4.397770	-0.889633	0.683784
C	0.593845	-2.375001	-1.652561
C	-0.302489	1.819639	-0.657067
C	2.185453	1.675909	-0.522044
C	4.407233	1.487857	-0.759013
C	3.376627	1.108810	1.311086
C	4.551682	1.154717	0.582575
C	-5.329679	-0.306911	2.763575
C	5.395518	1.847475	-2.883664
C	2.231374	0.750661	3.353005
H	-4.030560	-2.807359	-1.165314
H	-1.906368	-3.496919	-2.208214
H	1.033597	2.188811	-2.109118
H	5.514121	0.946686	1.026381
H	-5.666025	0.677901	2.444282
H	-6.155506	-1.013288	2.707314
H	-4.967527	-0.253566	3.784647
H	4.985653	2.843849	-3.044039
H	4.786402	1.115949	-3.413237
H	6.410472	1.812948	-3.269067
H	2.531864	0.502564	4.366843
H	1.722097	1.714482	3.362870
H	1.557285	-0.024588	2.987863
H	0.473165	1.368684	1.181407

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	C17	1.806120
S1	N13	1.655087
S1	O6	1.448512
S1	O5	1.447234
F2	C23	1.332678
F3	C23	1.335146
F4	C23	1.331536
O7	C29	1.432384
O7	C22	1.313617
O8	C22	1.203280
O9	C24	1.212544
O10	C30	1.426346
O10	C26	1.321489
O11	C31	1.426562
O11	C27	1.321410
N12	C19	1.321708
N12	C17	1.307026
N13	C24	1.380061
N13	H45	1.034063
N14	C25	1.381114
N14	C24	1.370447
N14	H34	1.011841
N15	C26	1.326387
N15	C25	1.318610
N16	C27	1.329691
N16	C25	1.321601
C17	C18	1.389362
C18	C22	1.488869
C18	C20	1.386194
C19	C23	1.505252
C19	C21	1.381911
C20	C21	1.385938
C20	H32	1.081069
C21	H33	1.079685
C26	C28	1.389858
C27	C28	1.383326
C28	H35	1.080060
C29	H36	1.088546
C29	H37	1.088175
C29	H38	1.084706
C30	H40	1.089312
C30	H39	1.089252
C30	H41	1.086213
C31	H44	1.090292
C31	H43	1.090143
C31	H42	1.086146

Solvation input


CPCM Dielectric	-0.05278589Eh
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	-2078.34563769	Eh
Nuclear Repulsion	3656.92643327	Eh
Electronic Energy	-5735.27207095	Eh
One Electron Energy	-10133.35651784	Eh
Two Electron Energy	4398.08444688	Eh
Potential Energy	-4149.56735667	Eh
Kinetic Energy	2071.22171898	Eh
Virial Ratio	2.00343948
Dispersion correction	-0.026031235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.94937	-1.09745	1.85192
y	11.87395	-13.68513	-1.81118
z	11.26237	-11.52156	-0.25919
μ [Debye]			6.61707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34563769	Eh
Final Single Point Energy	-2078.37166892
CPCM Dielectric	-0.05278589	Eh
Nuclear Repulsion	3656.92643327	Eh
Dispersion correction	-0.026031235	Eh

Report data

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