ethametsulfuron_CONF404_water

Title:	ethametsulfuron_CONF404_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428412
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_CONF404_water
S	1.885900	-0.207064	-1.491907
O	1.918407	1.244443	-1.506658
O	2.273866	-0.945156	-2.675212
O	2.782656	2.255111	1.506243
O	0.877316	1.087543	1.390869
O	-2.820826	2.411498	-0.198013
O	0.593362	-2.823926	-1.018282
N	0.312011	-0.571612	-1.111910
N	-1.411678	-1.968142	-0.432281
N	-3.504361	-1.468491	0.290283
N	-2.045443	0.266833	-0.346208
N	-4.214797	0.794742	0.391101
N	-5.608987	-0.889458	1.010121
C	2.861121	-0.778452	-0.128475
C	2.945168	-0.024032	1.043028
C	3.617547	-1.927055	-0.297337
C	3.805643	-0.444816	2.046390
C	4.456718	-2.345656	0.724648
C	4.550685	-1.605906	1.891356
C	2.077058	1.161821	1.309599
C	-0.112316	-1.848360	-0.870006
C	-2.356539	-1.009418	-0.152985
C	-4.417268	-0.523223	0.555305
C	-3.024260	1.118329	-0.053058
C	-1.551320	2.906364	-0.658642
C	2.057218	3.450920	1.822484
C	-1.398940	2.815052	-2.158372
C	-6.038431	-2.236369	1.295413
H	3.569028	-2.493993	-1.215192
H	-0.333275	0.195417	-0.865530
H	3.885858	0.124541	2.962614
H	5.041134	-3.245992	0.598324
H	5.208629	-1.926689	2.687028
H	-1.545418	3.948326	-0.343783
H	-0.740947	2.401193	-0.133084
H	-6.256010	-0.143459	1.210093
H	1.491165	3.338121	2.746385
H	2.806237	4.226511	1.947236
H	1.383358	3.725444	1.010728
H	-2.203534	3.344794	-2.667934
H	-0.459089	3.286978	-2.445079
H	-1.379672	1.788523	-2.521096
H	-6.964253	-2.457005	0.766597
H	-6.214166	-2.369047	2.362760
H	-5.285094	-2.949033	0.980231
H	-1.703926	-2.921869	-0.262983

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	1.771013
S1	N8	1.659644
S1	O2	1.451946
S1	O3	1.447587
O4	C26	1.433955
O4	C20	1.315986
O5	C20	1.204783
O6	C25	1.438303
O6	C24	1.317074
O7	C21	1.213135
N8	C21	1.366988
N8	H30	1.032197
N9	C21	1.376333
N9	C22	1.374744
N9	H46	1.011764
N10	C23	1.340585
N10	C22	1.313290
N11	C24	1.330062
N11	C22	1.327755
N12	C23	1.343499
N12	C24	1.311245
N13	C28	1.442215
N13	C23	1.327095
N13	H36	1.007543
C14	C15	1.395934
C14	C16	1.385635
C15	C20	1.493627
C15	C17	1.387160
C16	C18	1.387043
C16	H29	1.079922
C17	C19	1.388255
C17	H31	1.081697
C18	C19	1.384654
C18	H32	1.080789
C19	H33	1.081150
C25	C27	1.510214
C25	H35	1.090006
C25	H34	1.088511
C26	H39	1.090137
C26	H37	1.089373
C26	H38	1.085419
C27	H41	1.090062
C27	H40	1.089794
C27	H42	1.088899
C28	H44	1.089824
C28	H43	1.088794
C28	H45	1.083857

Solvation input


CPCM Dielectric	-0.05318266Eh
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	-1760.72897610	Eh
Nuclear Repulsion	3045.25762733	Eh
Electronic Energy	-4805.98660343	Eh
One Electron Energy	-8469.22516044	Eh
Two Electron Energy	3663.23855701	Eh
Potential Energy	-3515.09654926	Eh
Kinetic Energy	1754.36757316	Eh
Virial Ratio	2.00362604
Dispersion correction	-0.026464024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.14923	8.17222	-0.97701
y	8.09183	-7.92398	0.16785
z	6.70119	-3.65575	3.04544
μ [Debye]			8.14066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.7289761	Eh
Final Single Point Energy	-1760.75544012
CPCM Dielectric	-0.05318266	Eh
Nuclear Repulsion	3045.25762733	Eh
Dispersion correction	-0.026464024	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License