ethoxisulfuron_CONF1308_water

Title:	ethoxisulfuron_CONF1308_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427646
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1308_water
S	2.229698	1.830320	-0.183788
O	2.788848	0.316811	-0.196226
O	0.771400	-1.386594	0.030939
O	2.607035	2.309227	1.118716
O	2.645253	2.503775	-1.382996
O	-1.208802	0.657601	3.668006
O	-4.826715	-1.124502	1.370011
O	0.152149	1.502308	-2.399210
N	0.597148	1.667643	-0.155910
N	-1.448970	0.906082	-0.928967
N	-1.318239	0.816898	1.390137
N	-3.144629	-0.097480	0.211176
C	2.479955	-0.498459	-1.286291
C	1.429016	-1.409155	-1.139603
C	3.229457	-0.420316	-2.442009
C	1.134994	-2.238016	-2.219124
C	2.929325	-1.257926	-3.505748
C	1.878965	-2.154250	-3.387891
C	-0.165150	-2.421859	0.330178
C	-0.193316	1.364613	-1.249746
C	-1.983954	0.524745	0.285622
C	0.500406	-3.738024	0.664378
C	-1.850015	0.410783	2.539703
C	-3.670203	-0.486301	1.365857
C	-3.056749	-0.263711	2.593701
C	0.066407	1.294965	3.611622
C	-5.472755	-1.402937	0.128653
H	4.051100	0.279979	-2.507107
H	0.326868	-2.954339	-2.166880
H	3.512783	-1.207733	-4.414136
H	1.631184	-2.809681	-4.211827
H	-0.888236	-2.534446	-0.481747
H	-0.710136	-2.057858	1.200472
H	0.170133	1.447102	0.765066
H	-2.022463	0.688439	-1.733603
H	-0.266840	-4.458910	0.947333
H	1.054096	-4.160092	-0.173935
H	1.183009	-3.628449	1.506898
H	-3.490462	-0.595744	3.525300
H	0.394985	1.386849	4.642662
H	0.791217	0.689516	3.066245
H	0.001651	2.289890	3.171883
H	-4.859200	-2.037353	-0.509959
H	-6.384965	-1.932419	0.388032
H	-5.728499	-0.489475	-0.406662

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	N9	1.640872
S1	O2	1.613540
S1	O4	1.438142
S1	O5	1.436777
O2	C13	1.395823
O3	C19	1.427741
O3	C14	1.342809
O6	C26	1.426734
O6	C23	1.321038
O7	C27	1.426837
O7	C24	1.320923
O8	C20	1.208128
N9	C20	1.383162
N9	H34	1.038834
N10	C21	1.380888
N10	C20	1.374706
N10	H35	1.011781
N11	C23	1.330119
N11	C21	1.322302
N12	C24	1.326913
N12	C21	1.319042
C13	C14	1.398341
C13	C15	1.379690
C14	C16	1.392417
C15	C17	1.386799
C15	H28	1.081549
C16	C18	1.387993
C16	H29	1.081164
C17	C18	1.385837
C17	H30	1.080792
C18	H31	1.081599
C19	C22	1.512265
C19	H32	1.093047
C19	H33	1.089458
C22	H36	1.090141
C22	H38	1.089859
C22	H37	1.089717
C23	C25	1.383497
C24	C25	1.390494
C25	H39	1.079921
C26	H41	1.090575
C26	H42	1.089697
C26	H40	1.086025
C27	H43	1.089385
C27	H45	1.089211
C27	H44	1.086166

Solvation input


CPCM Dielectric	-0.04654905Eh
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	-1726.38780231	Eh
Nuclear Repulsion	2988.58364639	Eh
Electronic Energy	-4714.97144870	Eh
One Electron Energy	-8309.34169886	Eh
Two Electron Energy	3594.37025016	Eh
Potential Energy	-3446.48051734	Eh
Kinetic Energy	1720.09271504	Eh
Virial Ratio	2.00365974
Dispersion correction	-0.028340683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.57389	7.29487	-3.27902
y	-20.96104	17.73816	-3.22288
z	2.71158	-1.86092	0.85067
μ [Debye]			11.88478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38780231	Eh
Final Single Point Energy	-1726.41614299
CPCM Dielectric	-0.04654905	Eh
Nuclear Repulsion	2988.58364639	Eh
Dispersion correction	-0.028340683	Eh

Report data

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