flupyrsulfuron_CONF16_water

Title:	flupyrsulfuron_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426336
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_CONF16_water
S	-1.827800	1.606533	-0.074059
F	0.623855	-3.912207	0.821172
F	1.530022	-2.010053	0.372403
F	0.751917	-2.391569	2.339604
O	-2.764508	2.006526	-1.100427
O	-1.830179	2.260520	1.217869
O	-5.032300	-0.593056	-1.404510
O	-4.886416	0.648322	0.457712
O	-0.637179	0.532348	-2.516851
O	2.973888	2.485056	2.207983
O	5.881816	0.315277	-0.688634
N	-0.839177	-0.737575	0.504480
N	-0.273354	1.752408	-0.630294
N	1.489487	0.794322	-1.814034
N	2.212481	1.661980	0.216280
N	3.679910	0.547998	-1.256532
C	-1.967702	-0.173464	0.160275
C	-3.148396	-0.861823	-0.072628
C	-0.800136	-2.052157	0.620828
C	-3.090532	-2.244484	0.032262
C	-1.898523	-2.858145	0.383106
C	-4.445882	-0.166766	-0.311094
C	0.538329	-2.600955	1.038003
C	0.138739	0.992275	-1.706530
C	2.499505	1.014132	-0.898483
C	3.212239	1.853863	1.071682
C	4.669719	0.754401	-0.398114
C	4.498749	1.415284	0.812692
C	-6.317894	-0.040627	-1.722238
C	1.642038	2.908271	2.495246
C	6.091565	-0.383983	-1.914068
H	-3.970715	-2.846042	-0.146284
H	-1.849414	-3.933780	0.463293
H	1.764523	0.270442	-2.634980
H	5.312856	1.573727	1.504493
H	-6.258953	1.039964	-1.844790
H	-6.609882	-0.496363	-2.662828
H	-7.049416	-0.286507	-0.954057
H	1.281670	3.631341	1.762728
H	1.689768	3.388280	3.468940
H	0.955953	2.062160	2.553907
H	5.864323	0.239094	-2.778278
H	7.147181	-0.639874	-1.926726
H	5.500970	-1.298287	-1.961629
H	0.457817	1.954876	0.071723

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	1.800798
S1	N13	1.657401
S1	O6	1.448027
S1	O5	1.445976
F2	C23	1.331808
F3	C23	1.332533
F4	C23	1.335525
O7	C29	1.434880
O7	C22	1.311933
O8	C22	1.203952
O9	C24	1.212519
O10	C30	1.426694
O10	C26	1.321513
O11	C31	1.426411
O11	C27	1.321518
N12	C19	1.320298
N12	C17	1.307772
N13	C24	1.380546
N13	H45	1.033650
N14	C25	1.380828
N14	C24	1.369402
N14	H34	1.011952
N15	C26	1.329680
N15	C25	1.320904
N16	C27	1.326350
N16	C25	1.318649
C17	C18	1.386406
C18	C22	1.491120
C18	C20	1.387841
C19	C23	1.505557
C19	C21	1.382961
C20	C21	1.385842
C20	H32	1.080959
C21	H33	1.079737
C26	C28	1.383667
C27	C28	1.389981
C28	H35	1.080029
C29	H36	1.089114
C29	H38	1.088891
C29	H37	1.085201
C30	H41	1.090898
C30	H39	1.090540
C30	H40	1.086631
C31	H44	1.089503
C31	H42	1.089368
C31	H43	1.086262

Solvation input


CPCM Dielectric	-0.05682173Eh
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	-2078.34555501	Eh
Nuclear Repulsion	3645.14445950	Eh
Electronic Energy	-5723.49001451	Eh
One Electron Energy	-10110.28185968	Eh
Two Electron Energy	4386.79184517	Eh
Potential Energy	-4149.56340762	Eh
Kinetic Energy	2071.21785262	Eh
Virial Ratio	2.00344131
Dispersion correction	-0.025617144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.10919	-0.03091	1.07828
y	11.09176	-13.97823	-2.88647
z	-7.71968	7.22636	-0.49331
μ [Debye]			7.93178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34555501	Eh
Final Single Point Energy	-2078.37117215
CPCM Dielectric	-0.05682173	Eh
Nuclear Repulsion	3645.1444595	Eh
Dispersion correction	-0.025617144	Eh

Report data

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