foramsulfuron_CONF179_water

Title:	foramsulfuron_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428038
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_CONF179_water
S	-1.278004	1.190755	-1.653500
O	-1.925704	1.043490	-2.940463
O	-0.941506	2.520742	-1.180922
O	0.386402	-0.510338	1.251878
O	-0.714693	-1.642903	-2.149552
O	-6.634829	-1.992961	1.463855
O	5.367669	-2.223235	0.699390
O	3.714892	2.113946	-0.072883
N	0.168406	0.385725	-1.649981
N	-0.099926	1.605368	1.907658
N	-5.649120	-0.993662	-0.348754
N	1.458467	-1.538823	-1.540830
N	3.410236	-1.890313	-0.428939
N	2.659989	0.313800	-0.821600
C	-2.262313	0.364756	-0.428406
C	-1.810611	0.210299	0.880932
C	-3.527684	-0.036968	-0.811894
C	-4.395252	-0.608276	0.117163
C	-2.688138	-0.361485	1.790806
C	-0.396196	0.431039	1.345911
C	-3.965809	-0.759089	1.433827
C	-1.016432	2.720763	2.009666
C	1.225831	1.864411	2.432293
C	0.236332	-0.974588	-1.799514
C	2.552222	-0.995664	-0.896050
C	-6.643091	-1.637634	0.300988
C	4.457022	-1.401011	0.210215
C	3.702480	0.792634	-0.141210
C	4.659422	-0.034797	0.413544
C	5.197867	-3.628717	0.523528
C	4.731249	2.746607	0.695310
H	-3.852479	0.084549	-1.836656
H	-2.371079	-0.502025	2.815940
H	-4.604339	-1.190322	2.186289
H	-5.838560	-0.794222	-1.320651
H	-0.596931	3.598286	1.520950
H	-1.191865	2.966125	3.056577
H	-1.973765	2.503138	1.551683
H	1.148300	2.236915	3.453674
H	1.825772	0.960803	2.438954
H	1.728858	2.623367	1.832810
H	1.467011	-2.547045	-1.615705
H	-7.495550	-1.816197	-0.365297
H	5.519064	0.323468	0.958837
H	6.064802	-4.088017	0.989760
H	5.171119	-3.902128	-0.530573
H	4.293984	-3.988661	1.013693
H	4.702379	2.424379	1.737588
H	4.526584	3.812096	0.648588
H	5.723025	2.556428	0.282221
H	1.012359	0.871219	-1.306143

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	1.775386
S1	N9	1.655351
S1	O3	1.451009
S1	O2	1.448267
O4	C20	1.227800
O5	C24	1.213928
O6	C26	1.215971
O7	C30	1.426583
O7	C27	1.320842
O8	C31	1.422449
O8	C28	1.323136
N9	C24	1.370192
N9	H51	1.032563
N10	C23	1.449130
N10	C22	1.447237
N10	C20	1.335060
N11	C18	1.392044
N11	C26	1.350867
N11	H35	1.010073
N12	C25	1.380964
N12	C24	1.370727
N12	H42	1.011035
N13	C25	1.324680
N13	C27	1.320491
N14	C28	1.333792
N14	C25	1.315999
C15	C16	1.393649
C15	C17	1.381886
C16	C20	1.505158
C16	C19	1.387394
C17	C18	1.393633
C17	H32	1.081848
C18	C21	1.393115
C19	C21	1.384907
C19	H33	1.082210
C21	H34	1.076978
C22	H37	1.089496
C22	H36	1.088518
C22	H38	1.083326
C23	H41	1.090151
C23	H39	1.089949
C23	H40	1.084657
C26	H43	1.096589
C27	C29	1.396012
C28	C29	1.381352
C29	H44	1.079205
C30	H47	1.089415
C30	H46	1.089311
C30	H45	1.086234
C31	H48	1.091333
C31	H50	1.091068
C31	H49	1.085973

Solvation input


CPCM Dielectric	-0.07482511Eh
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	-1913.37345132	Eh
Nuclear Repulsion	3550.04935190	Eh
Electronic Energy	-5463.42280321	Eh
One Electron Energy	-9684.26620505	Eh
Two Electron Energy	4220.84340184	Eh
Potential Energy	-3819.76997443	Eh
Kinetic Energy	1906.39652311	Eh
Virial Ratio	2.00365975
Dispersion correction	-0.032109697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.75183	-12.20656	2.54527
y	6.20034	-4.97916	1.22118
z	17.48526	-15.39354	2.09172
μ [Debye]			8.93071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37345132	Eh
Final Single Point Energy	-1913.40556102
CPCM Dielectric	-0.07482511	Eh
Nuclear Repulsion	3550.0493519	Eh
Dispersion correction	-0.032109697	Eh

Report data

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