flupyrsulfuron_CONF28_water

Title:	flupyrsulfuron_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426324
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_CONF28_water
S	-1.859385	1.520717	-0.266832
F	0.881046	-3.731375	0.388888
F	0.802443	-3.346484	-1.724905
F	1.649110	-1.879724	-0.396128
O	-1.758362	2.006752	-1.627157
O	-2.903133	2.004451	0.609484
O	-5.157813	-0.605400	0.924927
O	-4.797183	0.435356	-1.029312
O	-0.867133	0.825392	2.399380
O	5.755371	0.413484	1.056029
O	3.091520	2.352900	-2.213209
N	-0.753411	-0.847021	-0.403085
N	-0.371241	1.800604	0.403059
N	1.304365	1.033780	1.826248
N	3.524185	0.720968	1.447383
N	2.177284	1.708328	-0.219104
C	-1.928479	-0.278884	-0.281828
C	-3.120472	-0.967105	-0.126844
C	-0.688392	-2.162874	-0.361950
C	-3.036343	-2.352685	-0.065960
C	-1.802946	-2.966821	-0.185095
C	-4.446772	-0.284489	-0.129833
C	0.678954	-2.776240	-0.522386
C	-0.036071	1.193553	1.596748
C	2.377851	1.160787	0.966511
C	4.573774	0.839398	0.645115
C	3.238062	1.817928	-1.013927
C	4.496894	1.392960	-0.627370
C	-6.478038	-0.052340	1.025445
C	5.866735	-0.187722	2.344740
C	1.790772	2.760003	-2.634363
H	-3.926554	-2.952185	0.063032
H	-1.727154	-4.043635	-0.135374
H	1.521737	0.610874	2.719365
H	5.358910	1.483083	-1.271641
H	-6.874523	-0.408575	1.970159
H	-6.446776	1.035903	1.031899
H	-7.109267	-0.399084	0.209414
H	5.598739	0.507772	3.139111
H	6.912254	-0.463099	2.449024
H	5.251366	-1.083081	2.425132
H	1.106590	1.913259	-2.694451
H	1.376106	3.528976	-1.982515
H	1.921226	3.175569	-3.629233
H	0.414865	1.951873	-0.250984

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	1.800989
S1	N13	1.655797
S1	O5	1.448075
S1	O6	1.446146
F2	C23	1.335494
F3	C23	1.336593
F4	C23	1.326983
O7	C29	1.434912
O7	C22	1.311900
O8	C22	1.204171
O9	C24	1.212611
O10	C30	1.426403
O10	C26	1.321524
O11	C31	1.426551
O11	C27	1.321343
N12	C19	1.318100
N12	C17	1.310827
N13	C24	1.380487
N13	H45	1.033739
N14	C25	1.381177
N14	C24	1.369294
N14	H34	1.011809
N15	C26	1.326385
N15	C25	1.318621
N16	C27	1.330040
N16	C25	1.321254
C17	C18	1.385105
C18	C22	1.491659
C18	C20	1.389466
C19	C23	1.507180
C19	C21	1.385583
C20	C21	1.382977
C20	H32	1.080979
C21	H33	1.080623
C26	C28	1.389806
C27	C28	1.383720
C28	H35	1.079944
C29	H37	1.088711
C29	H38	1.088388
C29	H36	1.084707
C30	H41	1.089408
C30	H39	1.089293
C30	H40	1.086194
C31	H42	1.090271
C31	H43	1.090034
C31	H44	1.086039

Solvation input


CPCM Dielectric	-0.05700178Eh
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	-2078.34486811	Eh
Nuclear Repulsion	3643.48658739	Eh
Electronic Energy	-5721.83145550	Eh
One Electron Energy	-10106.91223383	Eh
Two Electron Energy	4385.08077833	Eh
Potential Energy	-4149.56488210	Eh
Kinetic Energy	2071.22001399	Eh
Virial Ratio	2.00343993
Dispersion correction	-0.025602000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04328	1.03464	1.07792
y	12.27626	-14.99268	-2.71643
z	5.08995	-4.30413	0.78582
μ [Debye]			7.69221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34486811	Eh
Final Single Point Energy	-2078.37047011
CPCM Dielectric	-0.05700178	Eh
Nuclear Repulsion	3643.48658739	Eh
Dispersion correction	-0.025602000	Eh

Report data

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