ethametsulfuron_CONF508_water

Title:	ethametsulfuron_CONF508_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428375
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_CONF508_water
S	1.674121	0.441981	-0.326283
O	1.966403	1.612396	0.480961
O	1.613771	0.554909	-1.770955
O	4.454791	1.313048	-0.854975
O	5.319085	1.409611	1.209128
O	-5.995093	-0.098455	0.918879
O	0.561036	-0.306025	2.321741
N	0.180950	-0.155198	0.085614
N	-1.571155	-0.430892	1.587589
N	-2.337691	-0.088392	-0.573306
N	-3.816351	-0.279344	1.249331
N	-4.664022	0.129297	-0.918716
N	-3.182431	0.315695	-2.653670
C	2.796922	-0.848064	0.159713
C	4.106394	-0.519623	0.514717
C	2.344773	-2.154580	0.234992
C	4.940198	-1.518890	0.994879
C	3.202110	-3.147709	0.686060
C	4.491320	-2.828673	1.077674
C	4.681745	0.845849	0.356211
C	-0.216735	-0.287573	1.392835
C	-2.613472	-0.259094	0.707225
C	-3.400585	0.115227	-1.362098
C	-4.798026	-0.075449	0.371482
C	-7.154496	0.226667	0.134745
C	4.850658	2.658122	-1.136824
C	-7.345111	1.719359	0.008141
C	-1.864916	0.362817	-3.242988
H	1.329905	-2.410841	-0.034984
H	-0.569115	-0.114258	-0.627904
H	5.953504	-1.276750	1.285183
H	2.849602	-4.167629	0.744566
H	5.154420	-3.598706	1.445989
H	-7.100183	-0.255063	-0.840630
H	-7.981839	-0.218426	0.684398
H	-3.984487	0.491309	-3.235972
H	4.385954	3.359217	-0.445269
H	5.933272	2.765459	-1.095884
H	4.505353	2.862450	-2.145191
H	-6.539502	2.191708	-0.552161
H	-8.277476	1.913816	-0.522415
H	-7.414897	2.194851	0.986481
H	-1.267173	1.179557	-2.838569
H	-1.979370	0.526253	-4.309765
H	-1.325690	-0.573080	-3.101987
H	-1.840021	-0.556738	2.554842

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	1.777946
S1	N8	1.660073
S1	O2	1.451531
S1	O3	1.450335
O4	C26	1.430166
O4	C20	1.317860
O5	C20	1.204781
O6	C25	1.436936
O6	C24	1.316489
O7	C21	1.211666
N8	C21	1.372772
N8	H30	1.036041
N9	C21	1.375835
N9	C22	1.375129
N9	H46	1.011783
N10	C23	1.339178
N10	C22	1.320967
N11	C24	1.332621
N11	C22	1.319548
N12	C23	1.339051
N12	C24	1.313198
N13	C28	1.444078
N13	C23	1.325118
N13	H36	1.006583
C14	C15	1.395929
C14	C16	1.384590
C15	C20	1.490190
C15	C17	1.387198
C16	C18	1.387370
C16	H29	1.080978
C17	C19	1.387039
C17	H31	1.081525
C18	C19	1.384633
C18	H32	1.080704
C19	H33	1.080883
C25	C27	1.510130
C25	H34	1.089206
C25	H35	1.088450
C26	H37	1.088913
C26	H38	1.088692
C26	H39	1.085260
C27	H41	1.090233
C27	H42	1.090005
C27	H40	1.089063
C28	H43	1.089915
C28	H45	1.089288
C28	H44	1.085276

Solvation input


CPCM Dielectric	-0.06297848Eh
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	-1760.72973545	Eh
Nuclear Repulsion	2929.15570534	Eh
Electronic Energy	-4689.88544080	Eh
One Electron Energy	-8236.45645071	Eh
Two Electron Energy	3546.57100991	Eh
Potential Energy	-3515.11623659	Eh
Kinetic Energy	1754.38650113	Eh
Virial Ratio	2.00361564
Dispersion correction	-0.023737805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.84496	14.18809	-2.65687
y	3.49517	-5.34801	-1.85283
z	-11.59465	8.44708	-3.14757
μ [Debye]			11.48014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.72973545	Eh
Final Single Point Energy	-1760.75347326
CPCM Dielectric	-0.06297848	Eh
Nuclear Repulsion	2929.15570534	Eh
Dispersion correction	-0.023737805	Eh

Report data

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