ethametsulfuron_CONF499_water

Title:	ethametsulfuron_CONF499_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428376
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_CONF499_water
S	1.448299	-2.426591	-0.067025
O	1.706803	-3.329050	-1.170064
O	0.913541	-2.967265	1.166634
O	1.078903	-0.198617	2.312923
O	1.343580	1.534674	0.924422
O	-4.072142	3.116106	-1.034889
O	1.549307	-0.477300	-2.279035
N	0.352106	-1.261535	-0.515499
N	-0.437553	0.492156	-1.814219
N	-1.960323	-0.108589	-0.169874
N	-2.240653	1.833510	-1.470232
N	-3.825786	1.296548	0.198780
N	-3.520525	-0.609937	1.423062
C	2.927725	-1.492230	0.233911
C	2.909807	-0.246079	0.861044
C	4.116436	-2.050767	-0.210320
C	4.108072	0.438820	1.012196
C	5.308682	-1.371387	-0.012067
C	5.303338	-0.126624	0.593601
C	1.683369	0.457230	1.346061
C	0.555237	-0.431321	-1.587341
C	-1.589467	0.740003	-1.108934
C	-3.098955	0.210071	0.469004
C	-3.347574	2.051463	-0.770296
C	-3.653840	4.027021	-2.065964
C	-0.049132	0.434392	2.928927
C	-4.674470	5.133475	-2.131716
C	-2.878088	-1.857406	1.760862
H	4.126794	-3.004200	-0.718777
H	-0.557552	-1.198767	-0.027404
H	4.110945	1.416548	1.474962
H	6.235240	-1.812380	-0.351299
H	6.227880	0.415561	0.734361
H	-2.665428	4.421994	-1.827922
H	-3.588993	3.500282	-3.018837
H	-4.390113	-0.376514	1.873369
H	-0.449489	-0.288394	3.632488
H	0.260100	1.328771	3.468187
H	-0.809319	0.704076	2.197657
H	-5.664928	4.755069	-2.384411
H	-4.738035	5.682032	-1.191988
H	-4.379716	5.837925	-2.908998
H	-2.900126	-2.566964	0.933193
H	-3.414850	-2.294968	2.596924
H	-1.842941	-1.716692	2.072009
H	-0.235389	1.146978	-2.559024

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	1.775470
S1	N8	1.661362
S1	O3	1.449210
S1	O2	1.448431
O4	C26	1.432698
O4	C20	1.315423
O5	C20	1.205870
O6	C25	1.438005
O6	C24	1.314714
O7	C21	1.211912
N8	C21	1.370899
N8	H30	1.034241
N9	C21	1.374742
N9	C22	1.373230
N9	H46	1.012125
N10	C23	1.343946
N10	C22	1.318892
N11	C24	1.327663
N11	C22	1.323003
N12	C23	1.334817
N12	C24	1.318215
N13	C28	1.443265
N13	C23	1.326786
N13	H36	1.006701
C14	C15	1.395174
C14	C16	1.386484
C15	C20	1.494669
C15	C17	1.388443
C16	C18	1.386475
C16	H29	1.080588
C17	C19	1.386943
C17	H31	1.081717
C18	C19	1.384304
C18	H32	1.080770
C19	H33	1.080998
C25	C27	1.506735
C25	H35	1.090700
C25	H34	1.090700
C26	H38	1.089192
C26	H39	1.088747
C26	H37	1.085220
C27	H40	1.089978
C27	H41	1.089974
C27	H42	1.089632
C28	H43	1.090410
C28	H45	1.090019
C28	H44	1.085621

Solvation input


CPCM Dielectric	-0.05907472Eh
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	-1760.72988210	Eh
Nuclear Repulsion	3059.58213091	Eh
Electronic Energy	-4820.31201301	Eh
One Electron Energy	-8497.02964103	Eh
Two Electron Energy	3676.71762803	Eh
Potential Energy	-3515.10792712	Eh
Kinetic Energy	1754.37804502	Eh
Virial Ratio	2.00362056
Dispersion correction	-0.027577465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.86025	13.06409	-0.79617
y	15.20750	-13.54516	1.66234
z	4.41590	-2.75679	1.65911
μ [Debye]			6.30340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.7298821	Eh
Final Single Point Energy	-1760.75745956
CPCM Dielectric	-0.05907472	Eh
Nuclear Repulsion	3059.58213091	Eh
Dispersion correction	-0.027577465	Eh

Report data

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