foramsulfuron_CONF153_water

Title:	foramsulfuron_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428061
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_CONF153_water
S	-1.173940	1.283520	-1.547862
O	-1.821388	1.242735	-2.842346
O	-0.800620	2.568172	-0.983738
O	0.443718	-0.452528	1.303914
O	-0.680802	-1.547877	-2.159403
O	-6.572609	-2.072563	1.310842
O	5.281906	-2.371173	0.876272
O	3.955726	2.013181	0.134717
N	0.253997	0.443470	-1.604077
N	-0.129416	1.596342	2.088862
N	-5.539343	-1.029531	-0.449928
N	1.477349	-1.524075	-1.488735
N	3.375128	-1.949749	-0.312348
N	2.724522	0.282091	-0.717632
C	-2.183386	0.403126	-0.382674
C	-1.767998	0.216182	0.934155
C	-3.427383	-0.011822	-0.817488
C	-4.308616	-0.633149	0.065811
C	-2.658876	-0.403034	1.798554
C	-0.372873	0.453973	1.442410
C	-3.915080	-0.818576	1.389325
C	-1.080623	2.677866	2.228130
C	1.176589	1.861793	2.657022
C	0.281461	-0.916889	-1.773189
C	2.568129	-1.028344	-0.801697
C	-6.547605	-1.694609	0.155336
C	4.425423	-1.504437	0.362922
C	3.766040	0.712029	-0.014013
C	4.675441	-0.153346	0.569147
C	5.054227	-3.766076	0.685359
C	3.098293	2.925167	-0.544960
H	-3.724687	0.138026	-1.846826
H	-2.369707	-0.569615	2.828024
H	-4.565647	-1.288963	2.107346
H	-5.699579	-0.812205	-1.423318
H	-1.296030	2.856602	3.281921
H	-2.016733	2.462985	1.724617
H	-0.670264	3.594294	1.805168
H	1.090667	2.027161	3.731696
H	1.850962	1.028887	2.490010
H	1.605261	2.762394	2.215020
H	1.452939	-2.531762	-1.572029
H	-7.374711	-1.872299	-0.542483
H	5.528176	0.198156	1.130924
H	4.114699	-4.086422	1.134031
H	5.877932	-4.267444	1.185488
H	5.060261	-4.034702	-0.370375
H	3.459956	3.916402	-0.287493
H	2.061413	2.840250	-0.219426
H	3.149224	2.796232	-1.625860
H	1.103655	0.884561	-1.219645

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	1.775313
S1	N9	1.657663
S1	O3	1.451873
S1	O2	1.447944
O4	C20	1.227903
O5	C24	1.213778
O6	C26	1.216005
O7	C30	1.426198
O7	C27	1.322242
O8	C31	1.424384
O8	C28	1.323291
N9	C24	1.371105
N9	H51	1.031634
N10	C23	1.448765
N10	C22	1.447026
N10	C20	1.334983
N11	C18	1.392047
N11	C26	1.351024
N11	H35	1.010146
N12	C25	1.381149
N12	C24	1.371035
N12	H42	1.011418
N13	C27	1.325674
N13	C25	1.318976
N14	C28	1.328415
N14	C25	1.322409
C15	C16	1.393389
C15	C17	1.381584
C16	C20	1.503742
C16	C19	1.387183
C17	C18	1.393857
C17	H32	1.081841
C18	C21	1.393177
C19	C21	1.384988
C19	H33	1.082209
C21	H34	1.077059
C22	H36	1.090331
C22	H38	1.089556
C22	H37	1.084436
C23	H41	1.090966
C23	H39	1.090712
C23	H40	1.084622
C26	H43	1.096645
C27	C29	1.389419
C28	C29	1.384182
C29	H44	1.079956
C30	H47	1.089390
C30	H45	1.089331
C30	H46	1.086273
C31	H49	1.090093
C31	H50	1.089754
C31	H48	1.086111

Solvation input


CPCM Dielectric	-0.06730358Eh
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	-1913.37178637	Eh
Nuclear Repulsion	3575.68807690	Eh
Electronic Energy	-5489.05986327	Eh
One Electron Energy	-9734.75747914	Eh
Two Electron Energy	4245.69761588	Eh
Potential Energy	-3819.76343374	Eh
Kinetic Energy	1906.39164737	Eh
Virial Ratio	2.00366144
Dispersion correction	-0.033424974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.82930	-7.71520	1.11410
y	6.17018	-5.04330	1.12688
z	14.12498	-12.90765	1.21734
μ [Debye]			5.07915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37178637	Eh
Final Single Point Energy	-1913.40521134
CPCM Dielectric	-0.06730358	Eh
Nuclear Repulsion	3575.6880769	Eh
Dispersion correction	-0.033424974	Eh

Report data

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