ethametsulfuron_CONF510_water

Title:	ethametsulfuron_CONF510_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428374
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_CONF510_water
S	1.342843	0.904961	0.551868
O	1.530079	1.280161	1.940051
O	1.268790	1.925829	-0.475212
O	4.049325	2.085470	0.894549
O	4.912008	0.835980	2.540783
O	-3.357520	1.338089	-2.261981
O	0.280904	-1.419172	2.056073
N	-0.089645	0.084263	0.392162
N	-1.749404	-1.392120	1.069702
N	-3.910565	-1.563093	0.389157
N	-2.486725	0.012948	-0.626291
N	-4.723048	-0.144397	-1.336410
N	-6.075250	-1.682964	-0.337141
C	2.573969	-0.310413	0.137620
C	3.855520	-0.212689	0.682384
C	2.232030	-1.367541	-0.689535
C	4.773540	-1.219365	0.419152
C	3.171874	-2.348845	-0.968876
C	4.435637	-2.281122	-0.406886
C	4.317885	0.945631	1.498117
C	-0.463204	-0.932134	1.232888
C	-2.754800	-0.956967	0.240049
C	-4.877278	-1.121587	-0.429031
C	-3.519995	0.374691	-1.381768
C	-2.084109	1.997137	-2.373260
C	4.353463	3.296259	1.593488
C	-2.216553	3.056550	-3.436378
C	-6.414291	-2.726896	0.599914
H	1.239696	-1.450924	-1.110474
H	-0.791727	0.425316	-0.284985
H	5.766666	-1.161942	0.843591
H	2.903494	-3.171786	-1.616056
H	5.164664	-3.052431	-0.612169
H	-1.816388	2.444625	-1.414142
H	-1.315998	1.270716	-2.645530
H	-6.792350	-1.330274	-0.948857
H	4.021277	4.102566	0.947494
H	3.819837	3.347584	2.541623
H	5.423871	3.390742	1.769483
H	-1.262277	3.571053	-3.543631
H	-2.474000	2.626075	-4.403896
H	-2.968224	3.799767	-3.171282
H	-7.455443	-2.991856	0.443118
H	-6.297989	-2.401427	1.633302
H	-5.809917	-3.620449	0.448796
H	-2.003709	-2.143490	1.697969

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	1.778878
S1	N8	1.658636
S1	O2	1.450133
S1	O3	1.450017
O4	C26	1.430743
O4	C20	1.317441
O5	C20	1.205055
O6	C25	1.438160
O6	C24	1.315032
O7	C21	1.211832
N8	C21	1.370923
N8	H30	1.033327
N9	C21	1.375692
N9	C22	1.374228
N9	H46	1.011903
N10	C23	1.341228
N10	C22	1.313550
N11	C24	1.330132
N11	C22	1.327834
N12	C23	1.342395
N12	C24	1.311048
N13	C28	1.443196
N13	C23	1.326169
N13	H36	1.006389
C14	C15	1.395955
C14	C16	1.385145
C15	C20	1.490271
C15	C17	1.387605
C16	C18	1.387190
C16	H29	1.081143
C17	C19	1.387027
C17	H31	1.081548
C18	C19	1.384744
C18	H32	1.080788
C19	H33	1.080990
C25	C27	1.506691
C25	H34	1.091708
C25	H35	1.091702
C26	H38	1.089197
C26	H39	1.088887
C26	H37	1.085259
C27	H41	1.089807
C27	H42	1.089797
C27	H40	1.089431
C28	H44	1.089655
C28	H45	1.089285
C28	H43	1.085719

Solvation input


CPCM Dielectric	-0.06310557Eh
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	-1760.73116837	Eh
Nuclear Repulsion	2946.05699985	Eh
Electronic Energy	-4706.78816822	Eh
One Electron Energy	-8270.00190326	Eh
Two Electron Energy	3563.21373504	Eh
Potential Energy	-3515.10277992	Eh
Kinetic Energy	1754.37161155	Eh
Virial Ratio	2.00362498
Dispersion correction	-0.023433138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.72882	7.43716	-2.29167
y	2.71758	-4.51910	-1.80152
z	-10.34707	7.72044	-2.62663
μ [Debye]			9.97357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.73116837	Eh
Final Single Point Energy	-1760.75460151
CPCM Dielectric	-0.06310557	Eh
Nuclear Repulsion	2946.05699985	Eh
Dispersion correction	-0.023433138	Eh

Report data

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