ethametsulfuron_CONF427_water

Title:	ethametsulfuron_CONF427_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428403
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_CONF427_water
S	1.887537	-0.325295	-1.510060
O	1.912236	1.123974	-1.598928
O	2.283728	-1.119732	-2.652896
O	2.830975	2.319786	1.264977
O	0.908681	1.174421	1.307834
O	-2.816682	2.323146	-0.341849
O	0.594501	-2.925283	-0.952557
N	0.314852	-0.676373	-1.112991
N	-1.424773	-2.058569	-0.438664
N	-3.520386	-1.534848	0.263024
N	-2.057983	0.175938	-0.427772
N	-4.218646	0.734512	0.314436
N	-5.619180	-0.927230	0.977640
C	2.860268	-0.820083	-0.115336
C	2.952842	0.007110	1.004625
C	3.599301	-1.988781	-0.206900
C	3.803363	-0.360203	2.036885
C	4.428032	-2.352901	0.843802
C	4.529766	-1.540589	1.960568
C	2.106323	1.224465	1.186821
C	-0.114791	-1.946868	-0.847671
C	-2.371061	-1.092965	-0.193046
C	-4.427653	-0.578336	0.508644
C	-3.030247	1.038951	-0.148369
C	-1.534195	2.763686	-0.821266
C	2.133834	3.553057	1.479952
C	-1.569518	4.267277	-0.909587
C	-6.062501	-2.266437	1.277089
H	3.544684	-2.612676	-1.086648
H	-0.338099	0.098093	-0.912348
H	3.890540	0.267278	2.913580
H	4.998975	-3.268234	0.778938
H	5.180441	-1.819412	2.777692
H	-0.757639	2.438324	-0.128324
H	-1.335179	2.322727	-1.799835
H	-6.264809	-0.173751	1.152386
H	1.458678	3.769354	0.651918
H	1.574762	3.536552	2.414082
H	2.899011	4.320903	1.527764
H	-2.336025	4.614358	-1.602158
H	-1.742515	4.724474	0.064485
H	-0.606523	4.620470	-1.278052
H	-6.314156	-2.359336	2.332967
H	-5.283646	-2.983710	1.045650
H	-6.946425	-2.516161	0.691710
H	-1.716930	-3.007439	-0.243043

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	1.770953
S1	N8	1.659596
S1	O2	1.452201
S1	O3	1.447125
O4	C26	1.432891
O4	C20	1.315658
O5	C20	1.204780
O6	C25	1.438294
O6	C24	1.316131
O7	C21	1.213010
N8	C21	1.367167
N8	H30	1.032667
N9	C21	1.376887
N9	C22	1.374111
N9	H46	1.011918
N10	C23	1.341036
N10	C22	1.313091
N11	C24	1.329720
N11	C22	1.327866
N12	C23	1.343492
N12	C24	1.311169
N13	C28	1.442109
N13	C23	1.327185
N13	H36	1.007523
C14	C15	1.395396
C14	C16	1.385788
C15	C20	1.493902
C15	C17	1.387035
C16	C18	1.386850
C16	H29	1.079900
C17	C19	1.388091
C17	H31	1.081631
C18	C19	1.384690
C18	H32	1.080749
C19	H33	1.081116
C25	C27	1.506597
C25	H35	1.091627
C25	H34	1.090444
C26	H37	1.090074
C26	H38	1.088776
C26	H39	1.085066
C27	H42	1.089895
C27	H41	1.089850
C27	H40	1.089795
C28	H43	1.089421
C28	H45	1.089198
C28	H44	1.083817

Solvation input


CPCM Dielectric	-0.05375501Eh
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	-1760.73108823	Eh
Nuclear Repulsion	3024.29815085	Eh
Electronic Energy	-4785.02923908	Eh
One Electron Energy	-8427.22488839	Eh
Two Electron Energy	3642.19564931	Eh
Potential Energy	-3515.10409213	Eh
Kinetic Energy	1754.37300390	Eh
Virial Ratio	2.00362413
Dispersion correction	-0.025449598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.44884	8.45144	-0.99740
y	11.80553	-11.50008	0.30545
z	9.04590	-6.03100	3.01490
μ [Debye]			8.10898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.73108823	Eh
Final Single Point Energy	-1760.75653783
CPCM Dielectric	-0.05375501	Eh
Nuclear Repulsion	3024.29815085	Eh
Dispersion correction	-0.025449598	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License