flucetosulfuron_CONF159_water

Title:	flucetosulfuron_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425559
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22FN5O8S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
flucetosulfuron_CONF159_water
S	2.116074	-1.824498	1.340919
F	1.632571	2.741950	1.991785
O	0.785639	1.977382	-0.561210
O	2.262768	-0.884855	2.438047
O	2.670922	-3.152966	1.470442
O	-2.103365	1.646712	-2.561882
O	-0.232069	0.161215	-1.370648
O	0.557631	-3.374669	-0.630465
O	-2.197748	1.260689	2.593429
O	-4.950944	0.386951	-1.034597
N	2.929289	0.685917	-1.696961
N	0.472628	-1.917849	1.110589
N	-1.404745	-2.343975	-0.186032
N	-1.783567	-0.549841	1.249792
N	-3.205109	-1.012645	-0.576928
C	1.624454	1.172236	0.255001
C	2.455114	0.205559	-0.560300
C	2.494118	2.108527	1.090114
C	2.732497	-1.107983	-0.163427
C	3.262093	3.160245	0.332205
C	3.512774	-1.917232	-0.976599
C	4.002629	-1.392985	-2.157311
C	3.678892	-0.086471	-2.472379
C	-0.162088	1.355247	-1.260840
C	-0.075510	-2.593182	0.046924
C	-1.127226	2.344194	-1.851475
C	-2.154806	-1.243050	0.184015
C	-3.135569	2.498077	-3.004925
C	-2.509782	0.527667	1.536409
C	-3.903219	0.076288	-0.292809
C	-3.594764	0.916383	0.770927
C	-1.124047	0.856742	3.437689
C	-5.268454	-0.429905	-2.158365
H	0.985356	0.630174	0.951641
H	3.179162	1.493148	1.675034
H	3.796528	3.794250	1.039021
H	4.004816	2.700681	-0.315854
H	2.617274	3.791156	-0.277341
H	3.737814	-2.937303	-0.701875
H	4.615450	-1.986875	-2.818915
H	-0.136990	-1.246551	1.600707
H	4.037212	0.361446	-3.390599
H	-0.573313	3.051819	-2.484367
H	-1.554348	2.935322	-1.028630
H	-3.653705	2.981874	-2.170466
H	-2.761627	3.281406	-3.672922
H	-3.853495	1.894523	-3.557111
H	-4.174965	1.798013	0.999796
H	-1.241188	-0.167712	3.788073
H	-0.158075	0.969736	2.945185
H	-1.151661	1.528837	4.290529
H	-5.555241	-1.436452	-1.854907
H	-6.114485	0.051335	-2.640815
H	-4.439637	-0.491455	-2.862385
H	-1.769943	-2.839782	-0.988829

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	C19	1.776634
S1	N12	1.662131
S1	O4	1.451943
S1	O5	1.445496
F2	C18	1.398749
O3	C16	1.420588
O3	C24	1.332186
O6	C28	1.409452
O6	C26	1.394276
O7	C24	1.201111
O8	C25	1.212619
O9	C32	1.424353
O9	C29	1.323623
O10	C33	1.425104
O10	C30	1.320791
N11	C23	1.326560
N11	C17	1.321962
N12	C25	1.374014
N12	H41	1.030772
N13	C27	1.382593
N13	C25	1.372311
N13	H55	1.011769
N14	C29	1.330624
N14	C27	1.324476
N15	C30	1.324332
N15	C27	1.317292
C16	C18	1.526555
C16	C17	1.513002
C16	H34	1.089764
C17	C19	1.399944
C18	C20	1.506759
C18	H35	1.090921
C19	C21	1.387431
C20	H36	1.089574
C20	H38	1.088755
C20	H37	1.087574
C21	C22	1.381620
C21	H39	1.080121
C22	C23	1.382408
C22	H40	1.079803
C23	H42	1.082659
C24	C26	1.502783
C26	H44	1.099518
C26	H43	1.099138
C28	H46	1.095289
C28	H45	1.094918
C28	H47	1.088395
C29	C31	1.383564
C30	C31	1.390122
C31	H48	1.079947
C32	H50	1.090151
C32	H49	1.089035
C32	H51	1.086191
C33	H52	1.089711
C33	H54	1.089206
C33	H53	1.086333

Solvation input


CPCM Dielectric	-0.05465681Eh
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	-2072.98691075	Eh
Nuclear Repulsion	4217.75701525	Eh
Electronic Energy	-6290.74392600	Eh
One Electron Energy	-11239.45982330	Eh
Two Electron Energy	4948.71589730	Eh
Potential Energy	-4138.43342466	Eh
Kinetic Energy	2065.44651391	Eh
Virial Ratio	2.00365073
Dispersion correction	-0.040253365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.33267	10.15287	-1.17980
y	16.86453	-14.38612	2.47841
z	-12.08952	10.19858	-1.89094
μ [Debye]			8.47227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98691075	Eh
Final Single Point Energy	-2073.02716411
CPCM Dielectric	-0.05465681	Eh
Nuclear Repulsion	4217.75701525	Eh
Dispersion correction	-0.040253365	Eh

Report data

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