foramsulfuron_CONF154_water

Title:	foramsulfuron_CONF154_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428060
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF154_water
S	-1.139093	1.357001	-1.540181
O	-1.831192	1.374090	-2.811440
O	-0.718374	2.611050	-0.941773
O	0.559199	-0.185403	1.290772
O	-0.719477	-1.462175	-2.279266
O	-6.361207	-2.272154	1.318386
O	5.150479	-2.523286	0.850152
O	3.968849	1.911459	0.158506
N	0.270091	0.490342	-1.680128
N	-0.182646	1.777375	2.151104
N	-5.385352	-1.177820	-0.444091
N	1.431407	-1.517102	-1.590664
N	3.290464	-2.023842	-0.382032
N	2.728945	0.233004	-0.778875
C	-2.122144	0.454052	-0.370110
C	-1.702975	0.302984	0.950197
C	-3.336938	-0.036311	-0.808465
C	-4.181707	-0.707577	0.073705
C	-2.556160	-0.370032	1.812543
C	-0.330023	0.642886	1.461391
C	-3.780368	-0.867841	1.398266
C	-1.200292	2.799812	2.267137
C	1.106988	2.143949	2.699895
C	0.258034	-0.866937	-1.876176
C	2.528555	-1.069190	-0.879866
C	-6.355138	-1.897408	0.161466
C	4.337682	-1.622039	0.324853
C	3.755328	0.619333	-0.030382
C	4.624076	-0.282916	0.559023
C	4.866269	-3.907561	0.658973
C	3.099462	2.855701	-0.459128
H	-3.638582	0.092780	-1.839364
H	-2.263506	-0.515389	2.844201
H	-4.401075	-1.379704	2.114402
H	-5.557352	-0.970028	-1.417512
H	-2.146285	2.481075	1.840725
H	-0.885443	3.710783	1.757260
H	-1.368454	3.038932	3.317742
H	1.471320	3.061230	2.233504
H	1.018820	2.325772	3.771615
H	1.835449	1.355641	2.542713
H	1.377524	-2.521376	-1.697090
H	-7.174061	-2.115627	-0.534503
H	5.466452	0.032696	1.156624
H	4.886711	-4.182094	-0.394908
H	3.902601	-4.183416	1.085251
H	5.653947	-4.442199	1.182024
H	3.143188	2.794058	-1.546116
H	3.453195	3.832807	-0.143795
H	2.066659	2.737685	-0.131480
H	1.131449	0.889728	-1.275504

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	C15	1.775041
S1	N9	1.660266
S1	O3	1.451804
S1	O2	1.447547
O4	C20	1.227147
O5	C24	1.213391
O6	C26	1.216115
O7	C30	1.426023
O7	C27	1.322431
O8	C31	1.424394
O8	C28	1.323200
N9	C24	1.371418
N9	H51	1.032069
N10	C23	1.448690
N10	C22	1.447220
N10	C20	1.335848
N11	C18	1.392122
N11	C26	1.350922
N11	H35	1.010104
N12	C25	1.381880
N12	C24	1.371509
N12	H42	1.011334
N13	C27	1.325820
N13	C25	1.318979
N14	C28	1.327763
N14	C25	1.321387
C15	C16	1.393461
C15	C17	1.381425
C16	C20	1.503945
C16	C19	1.387269
C17	C18	1.393720
C17	H32	1.081853
C18	C21	1.393276
C19	C21	1.384964
C19	H33	1.082171
C21	H34	1.077094
C22	H38	1.090517
C22	H37	1.090400
C22	H36	1.085506
C23	H39	1.091633
C23	H40	1.090604
C23	H41	1.084800
C26	H43	1.096644
C27	C29	1.389283
C28	C29	1.384260
C29	H44	1.079970
C30	H46	1.089250
C30	H45	1.089244
C30	H47	1.086212
C31	H50	1.089937
C31	H48	1.089612
C31	H49	1.085955

Solvation input


CPCM Dielectric	-0.06575829Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1913.37135012	Eh
Nuclear Repulsion	3577.62870939	Eh
Electronic Energy	-5491.00005951	Eh
One Electron Energy	-9738.71770504	Eh
Two Electron Energy	4247.71764553	Eh
Potential Energy	-3819.76869544	Eh
Kinetic Energy	1906.39734532	Eh
Virial Ratio	2.00365821
Dispersion correction	-0.033294453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.91886	-7.03842	0.88044
y	6.10826	-5.20369	0.90457
z	14.59891	-13.31859	1.28032
μ [Debye]			4.57003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37135012	Eh
Final Single Point Energy	-1913.40464457
CPCM Dielectric	-0.06575829	Eh
Nuclear Repulsion	3577.62870939	Eh
Dispersion correction	-0.033294453	Eh

Report data

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