flucetosulfuron_CONF73_water

Title:	flucetosulfuron_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425548
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_CONF73_water
S	2.005073	-1.785699	1.335304
F	1.571250	2.766060	2.036564
O	0.978256	2.106204	-0.619848
O	2.104471	-0.881218	2.466813
O	2.495156	-3.139335	1.469855
O	-1.417480	2.109978	-3.267529
O	-0.111842	0.380040	-1.531134
O	0.555299	-3.112572	-0.863511
O	-2.470039	0.998706	2.800989
O	-5.404175	0.059280	-0.665548
N	3.107795	0.741333	-1.591675
N	0.383849	-1.800344	0.981409
N	-1.449219	-2.184329	-0.385308
N	-1.926669	-0.582612	1.236185
N	-3.437063	-1.092758	-0.504098
C	1.671584	1.239257	0.263342
C	2.540475	0.260357	-0.498091
C	2.492020	2.109316	1.212726
C	2.757494	-1.063122	-0.100295
C	3.385503	3.137460	0.568641
C	3.579020	-1.880922	-0.862918
C	4.168190	-1.355610	-1.996183
C	3.895632	-0.039213	-2.319096
C	0.102708	1.561590	-1.461027
C	-0.117201	-2.407056	-0.142219
C	-0.563944	2.631465	-2.294375
C	-2.297561	-1.235851	0.146093
C	-2.684369	1.708742	-2.784629
C	-2.779246	0.323173	1.708039
C	-4.265171	-0.169637	-0.034552
C	-3.991669	0.589316	1.096066
C	-1.214928	0.773156	3.435938
C	-5.705900	-0.684352	-1.844430
H	0.936104	0.707560	0.867412
H	3.079952	1.447442	1.849594
H	4.162549	2.656008	-0.021201
H	2.837796	3.820991	-0.078153
H	3.881879	3.719946	1.344173
H	3.758195	-2.909165	-0.585087
H	4.814692	-1.956667	-2.618066
H	-0.253293	-1.184055	1.509006
H	4.325879	0.408667	-3.205973
H	0.216806	3.204108	-2.801847
H	-1.075768	3.329644	-1.617913
H	-3.146274	2.482278	-2.161947
H	-3.324081	1.542122	-3.650261
H	-2.633010	0.780574	-2.212919
H	-4.675619	1.335524	1.472313
H	-1.242694	1.350958	4.355320
H	-1.063284	-0.276500	3.685061
H	-0.388873	1.139252	2.825637
H	-4.956575	-0.535267	-2.621823
H	-5.798988	-1.749455	-1.635813
H	-6.661399	-0.303474	-2.193238
H	-1.793911	-2.636881	-1.221705

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	1.774598
S1	N12	1.659465
S1	O4	1.451991
S1	O5	1.445896
F2	C18	1.399228
O3	C16	1.418565
O3	C24	1.330703
O6	C28	1.413927
O6	C26	1.395529
O7	C24	1.202916
O8	C25	1.212547
O9	C32	1.424548
O9	C29	1.321550
O10	C33	1.426110
O10	C30	1.322078
N11	C23	1.326303
N11	C17	1.322541
N12	C25	1.371747
N12	H41	1.031562
N13	C27	1.379015
N13	C25	1.372214
N13	H55	1.011522
N14	C29	1.330406
N14	C27	1.323851
N15	C30	1.326042
N15	C27	1.319731
C16	C18	1.526908
C16	C17	1.514265
C16	H34	1.090199
C17	C19	1.398905
C18	C20	1.506731
C18	H35	1.090570
C19	C21	1.387550
C20	H38	1.089554
C20	H37	1.088825
C20	H36	1.087893
C21	C22	1.381073
C21	H39	1.080082
C22	C23	1.382556
C22	H40	1.079802
C23	H42	1.082709
C24	C26	1.511134
C26	H44	1.098644
C26	H43	1.093169
C28	H45	1.095193
C28	H47	1.091323
C28	H46	1.089180
C29	C31	1.383948
C30	C31	1.388924
C31	H48	1.079896
C32	H51	1.090349
C32	H50	1.089420
C32	H49	1.086227
C33	H52	1.089979
C33	H53	1.089326
C33	H54	1.086146

Solvation input


CPCM Dielectric	-0.05353320Eh
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	-2072.98880596	Eh
Nuclear Repulsion	4164.41295853	Eh
Electronic Energy	-6237.40176449	Eh
One Electron Energy	-11131.87351680	Eh
Two Electron Energy	4894.47175231	Eh
Potential Energy	-4138.42606070	Eh
Kinetic Energy	2065.43725474	Eh
Virial Ratio	2.00365615
Dispersion correction	-0.038583931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.93859	8.91609	-1.02250
y	13.39987	-11.73523	1.66463
z	-9.89367	8.82758	-1.06609
μ [Debye]			5.65689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98880596	Eh
Final Single Point Energy	-2073.02738989
CPCM Dielectric	-0.0535332	Eh
Nuclear Repulsion	4164.41295853	Eh
Dispersion correction	-0.038583931	Eh

Report data

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