ethametsulfuron_CONF489_water

Title:	ethametsulfuron_CONF489_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428379
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_CONF489_water
S	1.922908	0.678611	1.417582
O	2.275039	0.766291	2.819425
O	1.952350	1.876734	0.595132
O	1.026954	-0.043867	-1.593127
O	2.829267	0.843571	-2.574647
O	-2.862948	2.437968	-0.623298
O	0.685521	-1.902639	2.211039
N	0.360786	0.142156	1.280245
N	-1.308766	-1.466171	1.242240
N	-3.365140	-1.394865	0.275643
N	-2.017160	0.534832	0.300487
N	-4.143288	0.627747	-0.698967
N	-5.417291	-1.252238	-0.749732
C	2.958677	-0.547578	0.666044
C	3.114302	-0.611138	-0.720285
C	3.729354	-1.334709	1.507693
C	4.069952	-1.472546	-1.241575
C	4.658841	-2.209909	0.967507
C	4.831965	-2.274328	-0.404294
C	2.320447	0.169684	-1.715314
C	-0.032114	-1.119167	1.626142
C	-2.266151	-0.742092	0.574083
C	-4.285223	-0.670138	-0.378787
C	-3.005328	1.162327	-0.330908
C	-1.681855	3.140784	-0.200358
C	0.166818	0.578164	-2.554674
C	-1.855698	4.589620	-0.573775
C	-5.799998	-2.619188	-0.494483
H	3.624201	-1.268644	2.580127
H	-0.314772	0.718316	0.753816
H	4.212665	-1.529881	-2.312078
H	5.252578	-2.827773	1.626059
H	5.564526	-2.945472	-0.830363
H	-1.553122	3.032983	0.877707
H	-0.803674	2.720938	-0.695693
H	-6.088388	-0.661617	-1.214672
H	0.403432	0.243155	-3.563781
H	-0.840044	0.261048	-2.303417
H	0.237240	1.664162	-2.509423
H	-0.963278	5.138421	-0.274851
H	-1.981890	4.717833	-1.648521
H	-2.708777	5.036155	-0.063523
H	-6.566207	-2.676315	0.279131
H	-4.943623	-3.201988	-0.174563
H	-6.198659	-3.064332	-1.403771
H	-1.563001	-2.419842	1.466539

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	1.772334
S1	N8	1.657369
S1	O3	1.453544
S1	O2	1.448050
O4	C26	1.432246
O4	C20	1.316684
O5	C20	1.204772
O6	C25	1.437988
O6	C24	1.316444
O7	C21	1.212820
N8	C21	1.365632
N8	H30	1.032214
N9	C21	1.377546
N9	C22	1.373794
N9	H46	1.012143
N10	C23	1.341663
N10	C22	1.312614
N11	C24	1.329995
N11	C22	1.329431
N12	C23	1.344309
N12	C24	1.310037
N13	C28	1.442279
N13	C23	1.325903
N13	H36	1.007657
C14	C15	1.396484
C14	C16	1.386323
C15	C20	1.493309
C15	C17	1.388176
C16	C18	1.386262
C16	H29	1.079600
C17	C19	1.387284
C17	H31	1.081495
C18	C19	1.384182
C18	H32	1.080727
C19	H33	1.081025
C25	C27	1.506249
C25	H35	1.092167
C25	H34	1.091063
C26	H37	1.089272
C26	H39	1.089219
C26	H38	1.085110
C27	H42	1.089722
C27	H41	1.089698
C27	H40	1.089473
C28	H43	1.090329
C28	H45	1.088066
C28	H44	1.084151

Solvation input


CPCM Dielectric	-0.05659272Eh
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	-1760.72919314	Eh
Nuclear Repulsion	3048.75956040	Eh
Electronic Energy	-4809.48875354	Eh
One Electron Energy	-8474.70465647	Eh
Two Electron Energy	3665.21590293	Eh
Potential Energy	-3515.11283751	Eh
Kinetic Energy	1754.38364437	Eh
Virial Ratio	2.00361697
Dispersion correction	-0.026724835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.40166	11.66209	-2.73957
y	2.71902	-5.13852	-2.41949
z	-10.21898	8.58445	-1.63453
μ [Debye]			10.17701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.72919314	Eh
Final Single Point Energy	-1760.75591798
CPCM Dielectric	-0.05659272	Eh
Nuclear Repulsion	3048.7595604	Eh
Dispersion correction	-0.026724835	Eh

Report data

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