ethametsulfuron_CONF428_water

Title:	ethametsulfuron_CONF428_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428402
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_CONF428_water
S	1.881557	-0.319948	-1.507944
O	1.905164	1.128990	-1.596893
O	2.276198	-1.112651	-2.653219
O	2.836195	2.325629	1.268319
O	0.916177	1.177011	1.305242
O	-2.815665	2.322678	-0.341217
O	0.595604	-2.920786	-0.942877
N	0.310391	-0.672968	-1.106705
N	-1.427694	-2.058434	-0.436169
N	-3.527386	-1.535402	0.255144
N	-2.059831	0.175597	-0.421937
N	-4.225471	0.734552	0.303047
N	-5.629334	-0.927197	0.959462
C	2.859366	-0.816152	-0.116388
C	2.961971	0.013435	1.001020
C	3.593729	-1.987532	-0.210277
C	3.821944	-0.351556	2.026320
C	4.430679	-2.350359	0.834409
C	4.546155	-1.533131	1.946322
C	2.114015	1.228871	1.187449
C	-0.116556	-1.944117	-0.841294
C	-2.374974	-1.093634	-0.192743
C	-4.435688	-0.578529	0.495983
C	-3.033390	1.038918	-0.149646
C	-1.526895	2.757431	-0.808859
C	2.135777	3.556231	1.486156
C	-1.556839	4.260338	-0.907418
C	-6.072800	-2.267240	1.255212
H	3.528869	-2.613062	-1.088187
H	-0.345069	0.100124	-0.906722
H	3.918030	0.278417	2.900401
H	4.997595	-3.268135	0.768906
H	5.204874	-1.810067	2.757591
H	-0.759047	2.434087	-0.105414
H	-1.317940	2.309983	-1.782394
H	-6.276001	-0.173360	1.129041
H	2.898182	4.327727	1.522743
H	1.449522	3.767206	0.665487
H	1.587569	3.540578	2.427063
H	-1.739573	4.724795	0.061425
H	-0.588721	4.608037	-1.267750
H	-2.314287	4.604860	-1.611056
H	-5.280451	-2.979436	1.056299
H	-6.934918	-2.530898	0.643769
H	-6.357649	-2.352434	2.303084
H	-1.721201	-3.006914	-0.240519

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	1.771654
S1	N8	1.659572
S1	O2	1.451858
S1	O3	1.447679
O4	C26	1.432627
O4	C20	1.315660
O5	C20	1.204733
O6	C25	1.438272
O6	C24	1.316109
O7	C21	1.213002
N8	C21	1.366948
N8	H30	1.033098
N9	C21	1.377054
N9	C22	1.373839
N9	H46	1.011948
N10	C23	1.341127
N10	C22	1.312941
N11	C24	1.329392
N11	C22	1.327702
N12	C23	1.343725
N12	C24	1.310964
N13	C28	1.442167
N13	C23	1.327092
N13	H36	1.007574
C14	C15	1.395472
C14	C16	1.385726
C15	C20	1.493677
C15	C17	1.387088
C16	C18	1.386902
C16	H29	1.079917
C17	C19	1.388165
C17	H31	1.081719
C18	C19	1.384755
C18	H32	1.080739
C19	H33	1.081093
C25	C27	1.506433
C25	H35	1.091624
C25	H34	1.090402
C26	H38	1.090392
C26	H39	1.089074
C26	H37	1.085268
C27	H41	1.089948
C27	H40	1.089848
C27	H42	1.089738
C28	H44	1.089323
C28	H45	1.089235
C28	H43	1.083793

Solvation input


CPCM Dielectric	-0.05360874Eh
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	-1760.73096136	Eh
Nuclear Repulsion	3024.68407151	Eh
Electronic Energy	-4785.41503287	Eh
One Electron Energy	-8427.99109997	Eh
Two Electron Energy	3642.57606710	Eh
Potential Energy	-3515.10686273	Eh
Kinetic Energy	1754.37590137	Eh
Virial Ratio	2.00362240
Dispersion correction	-0.025469512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.40304	8.40245	-1.00059
y	11.75887	-11.46104	0.29783
z	9.01263	-5.99938	3.01326
μ [Debye]			8.10575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.73096136	Eh
Final Single Point Energy	-1760.75643087
CPCM Dielectric	-0.05360874	Eh
Nuclear Repulsion	3024.68407151	Eh
Dispersion correction	-0.025469512	Eh

Report data

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