ethoxisulfuron_CONF1276_water

Title:	ethoxisulfuron_CONF1276_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427666
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1276_water
S	1.285442	1.184285	-1.877330
O	1.751887	-0.268005	-2.389802
O	1.047954	-2.125197	-0.647861
O	2.443001	1.944614	-1.494322
O	0.390011	1.626503	-2.911396
O	-4.225599	0.907207	3.781804
O	-4.018965	1.238645	-0.841054
O	1.948528	0.509756	0.989666
N	0.327776	0.907896	-0.569633
N	-0.201406	0.583457	1.661604
N	-2.206115	0.731267	2.724136
N	-2.108125	0.912915	0.373166
C	2.757576	-0.963165	-1.717711
C	2.366616	-1.962888	-0.823585
C	4.082293	-0.700899	-1.991319
C	3.362099	-2.702046	-0.193784
C	5.067981	-1.444586	-1.354921
C	4.699992	-2.436630	-0.461246
C	0.596767	-3.081581	0.307146
C	0.782135	0.653882	0.703972
C	-1.568097	0.751480	1.569561
C	-0.910309	-3.073036	0.298516
C	-3.520028	0.901887	2.664551
C	-3.427984	1.076306	0.329154
C	-4.208689	1.082890	1.471022
C	-3.556129	0.735941	5.029219
C	-3.224957	1.229549	-2.025728
H	4.344945	0.069934	-2.703605
H	3.110760	-3.484794	0.508264
H	6.110406	-1.246942	-1.561329
H	5.458908	-3.023269	0.038657
H	0.980666	-2.825851	1.299610
H	0.970708	-4.076895	0.049473
H	-0.697452	0.944853	-0.699677
H	0.148136	0.428367	2.598238
H	-1.276090	-3.783906	1.038517
H	-1.311828	-2.092522	0.554951
H	-1.308225	-3.365789	-0.673008
H	-5.279366	1.219810	1.436948
H	-2.815580	1.516130	5.201154
H	-4.330301	0.806236	5.788082
H	-3.076193	-0.239725	5.097028
H	-2.704506	0.280295	-2.154128
H	-3.922593	1.360702	-2.847735
H	-2.511170	2.053399	-2.037035

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	N9	1.644259
S1	O2	1.609144
S1	O5	1.437583
S1	O4	1.436920
O2	C13	1.395122
O3	C19	1.424878
O3	C14	1.340184
O6	C26	1.426032
O6	C23	1.321406
O7	C27	1.426178
O7	C24	1.320984
O8	C20	1.209490
N9	C20	1.375876
N9	H34	1.034103
N10	C21	1.380054
N10	C20	1.374544
N10	H35	1.011690
N11	C23	1.326284
N11	C21	1.319287
N12	C24	1.330662
N12	C21	1.322517
C13	C14	1.397053
C13	C15	1.377868
C14	C16	1.390680
C15	C17	1.389120
C15	H28	1.081906
C16	C18	1.389942
C16	H29	1.081081
C17	C18	1.384999
C17	H30	1.080887
C18	H31	1.081666
C19	C22	1.507125
C19	H32	1.094423
C19	H33	1.094019
C22	H37	1.090130
C22	H38	1.089908
C22	H36	1.089373
C23	C25	1.389794
C24	C25	1.383259
C25	H39	1.079934
C26	H42	1.089431
C26	H40	1.089344
C26	H41	1.086350
C27	H43	1.090155
C27	H45	1.090114
C27	H44	1.086091

Solvation input


CPCM Dielectric	-0.04551524Eh
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	-1726.39083864	Eh
Nuclear Repulsion	2908.44955237	Eh
Electronic Energy	-4634.84039101	Eh
One Electron Energy	-8149.75247973	Eh
Two Electron Energy	3514.91208873	Eh
Potential Energy	-3446.48117636	Eh
Kinetic Energy	1720.09033772	Eh
Virial Ratio	2.00366289
Dispersion correction	-0.025609720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.82229	5.60331	-2.21898
y	-14.81972	12.75504	-2.06468
z	10.32607	-7.90558	2.42049
μ [Debye]			9.85927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.39083864	Eh
Final Single Point Energy	-1726.41644836
CPCM Dielectric	-0.04551524	Eh
Nuclear Repulsion	2908.44955237	Eh
Dispersion correction	-0.025609720	Eh

Report data

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