ethametsulfuron_CONF469_water

Title:	ethametsulfuron_CONF469_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428384
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_CONF469_water
S	1.893990	-0.119389	-1.490841
O	1.924776	1.332076	-1.432376
O	2.214679	-0.791590	-2.732257
O	1.135743	0.977542	1.446364
O	3.001168	2.181721	1.709030
O	-2.836667	2.475440	-0.508519
O	0.625842	-2.751542	-0.931399
N	0.343364	-0.500952	-1.045731
N	-1.374359	-1.884640	-0.336396
N	-3.468390	-1.347346	0.369624
N	-2.032766	0.340795	-0.421840
N	-4.198807	0.914404	0.283565
N	-5.544069	-0.730187	1.105409
C	2.954039	-0.765109	-0.225114
C	3.166106	-0.066408	0.965046
C	3.673790	-1.913880	-0.517054
C	4.122849	-0.541393	1.851802
C	4.604097	-2.389194	0.394025
C	4.829872	-1.702119	1.574390
C	2.437367	1.167416	1.385235
C	-0.078474	-1.774091	-0.791963
C	-2.327084	-0.919175	-0.120187
C	-4.378904	-0.384603	0.575903
C	-3.021758	1.205023	-0.212889
C	-1.627971	2.907909	-1.154640
C	0.339173	2.063703	1.932289
C	-1.596058	2.577591	-2.627793
C	-5.913094	-2.080847	1.454999
H	3.527919	-2.437004	-1.450189
H	-0.329919	0.262543	-0.871938
H	4.308520	-0.009415	2.774979
H	5.158106	-3.289384	0.168811
H	5.562353	-2.062196	2.283247
H	-1.621079	3.985668	-1.006372
H	-0.754441	2.506903	-0.639740
H	-6.224773	0.001832	1.223938
H	0.599735	2.306680	2.961683
H	0.450769	2.952222	1.312359
H	-0.689281	1.718158	1.900010
H	-2.453977	3.003329	-3.147455
H	-0.695601	3.012851	-3.061725
H	-1.571712	1.506161	-2.820600
H	-6.857032	-2.042533	1.989507
H	-5.173242	-2.542863	2.105090
H	-6.043763	-2.711014	0.575293
H	-1.659651	-2.830660	-0.117790

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	1.772773
S1	N8	1.657756
S1	O2	1.452968
S1	O3	1.447691
O4	C26	1.431919
O4	C20	1.316820
O5	C20	1.204794
O6	C25	1.437167
O6	C24	1.317427
O7	C21	1.212812
N8	C21	1.365001
N8	H30	1.032685
N9	C21	1.378071
N9	C22	1.373519
N9	H46	1.011995
N10	C23	1.341067
N10	C22	1.313706
N11	C24	1.329908
N11	C22	1.328586
N12	C23	1.343620
N12	C24	1.310103
N13	C28	1.443148
N13	C23	1.325675
N13	H36	1.006608
C14	C15	1.396294
C14	C16	1.386703
C15	C20	1.493299
C15	C17	1.388274
C16	C18	1.386167
C16	H29	1.079666
C17	C19	1.387128
C17	H31	1.081541
C18	C19	1.384308
C18	H32	1.080736
C19	H33	1.081047
C25	C27	1.510069
C25	H35	1.090405
C25	H34	1.087932
C26	H37	1.089304
C26	H38	1.089143
C26	H39	1.085431
C27	H41	1.090216
C27	H40	1.089645
C27	H42	1.088912
C28	H45	1.089985
C28	H44	1.087869
C28	H43	1.085443

Solvation input


CPCM Dielectric	-0.05676793Eh
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	-1760.72954656	Eh
Nuclear Repulsion	3061.23425447	Eh
Electronic Energy	-4821.96380102	Eh
One Electron Energy	-8499.64780888	Eh
Two Electron Energy	3677.68400785	Eh
Potential Energy	-3515.11035241	Eh
Kinetic Energy	1754.38080586	Eh
Virial Ratio	2.00361879
Dispersion correction	-0.027577890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.68960	10.95376	-2.73585
y	4.07359	-5.26840	-1.19481
z	5.14984	-2.55924	2.59059
μ [Debye]			10.04688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.72954656	Eh
Final Single Point Energy	-1760.75712445
CPCM Dielectric	-0.05676793	Eh
Nuclear Repulsion	3061.23425447	Eh
Dispersion correction	-0.027577890	Eh

Report data

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