ethametsulfuron_CONF434_water

Title:	ethametsulfuron_CONF434_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428396
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
ethametsulfuron_CONF434_water
S	1.492556	-2.059672	0.279949
O	1.675696	-3.305566	-0.433855
O	1.077449	-2.085558	1.671171
O	2.591415	0.246433	3.272200
O	1.199548	0.974014	1.676527
O	-4.405881	2.405696	-2.435848
O	1.252750	-1.220931	-2.545226
N	0.321870	-1.156596	-0.473361
N	-0.678666	-0.085605	-2.273437
N	-1.880785	0.227532	-0.315996
N	-2.577004	1.163237	-2.362613
N	-3.846930	1.533654	-0.404689
N	-3.140107	0.589071	1.554561
C	2.985007	-1.114853	0.156465
C	3.235582	-0.080978	1.058533
C	3.931437	-1.495286	-0.781936
C	4.460426	0.568044	1.004292
C	5.141306	-0.820523	-0.838052
C	5.404602	0.205858	0.053654
C	2.212126	0.422063	2.024237
C	0.363484	-0.854367	-1.805721
C	-1.755371	0.452746	-1.611723
C	-2.952726	0.788664	0.257610
C	-3.603274	1.678069	-1.686908
C	-5.570361	3.018942	-1.858730
C	1.710298	0.718722	4.298257
C	-6.731709	2.058915	-1.765195
C	-2.234823	-0.165204	2.389012
H	3.741018	-2.312648	-1.461412
H	-0.436708	-0.734961	0.089399
H	4.676957	1.370673	1.696294
H	5.878563	-1.108414	-1.573987
H	6.350847	0.727430	0.017291
H	-5.327197	3.448226	-0.887591
H	-5.805674	3.836481	-2.537788
H	-3.932804	1.041170	1.979571
H	2.171328	0.433214	5.238283
H	1.603812	1.801592	4.259289
H	0.729923	0.250458	4.220802
H	-6.528774	1.230723	-1.087994
H	-7.601120	2.594660	-1.383273
H	-6.994453	1.654824	-2.742751
H	-2.651796	-0.202295	3.390006
H	-1.252544	0.301850	2.445586
H	-2.118055	-1.188343	2.035282
H	-0.627565	0.127050	-3.261229

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	C14	1.770689
S1	N8	1.659376
S1	O3	1.452061
S1	O2	1.447518
O4	C26	1.432556
O4	C20	1.316099
O5	C20	1.204519
O6	C25	1.437063
O6	C24	1.317016
O7	C21	1.213273
N8	C21	1.366842
N8	H30	1.034367
N9	C21	1.376891
N9	C22	1.373674
N9	H46	1.011715
N10	C23	1.339011
N10	C22	1.321120
N11	C24	1.332238
N11	C22	1.320498
N12	C23	1.339123
N12	C24	1.313130
N13	C28	1.443876
N13	C23	1.325530
N13	H36	1.006675
C14	C15	1.394780
C14	C16	1.386021
C15	C20	1.494355
C15	C17	1.387233
C16	C18	1.386448
C16	H29	1.079828
C17	C19	1.387934
C17	H31	1.081650
C18	C19	1.384891
C18	H32	1.080754
C19	H33	1.081082
C25	C27	1.509679
C25	H34	1.089277
C25	H35	1.088514
C26	H39	1.089222
C26	H38	1.088791
C26	H37	1.085225
C27	H41	1.090304
C27	H42	1.089926
C27	H40	1.088892
C28	H44	1.089134
C28	H45	1.088840
C28	H43	1.085003

Solvation input


CPCM Dielectric	-0.05536887Eh
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	-1760.73189319	Eh
Nuclear Repulsion	2988.54575156	Eh
Electronic Energy	-4749.27764475	Eh
One Electron Energy	-8355.69967524	Eh
Two Electron Energy	3606.42203049	Eh
Potential Energy	-3515.11221956	Eh
Kinetic Energy	1754.38032637	Eh
Virial Ratio	2.00362040
Dispersion correction	-0.025149178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.96884	16.17817	-0.79067
y	12.64399	-9.82342	2.82057
z	10.20620	-7.66482	2.54138
μ [Debye]			9.85725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.73189319	Eh
Final Single Point Energy	-1760.75704237
CPCM Dielectric	-0.05536887	Eh
Nuclear Repulsion	2988.54575156	Eh
Dispersion correction	-0.025149178	Eh

Report data

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