ethoxisulfuron_CONF1303_water

Title:	ethoxisulfuron_CONF1303_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427649
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_CONF1303_water
S	2.297129	1.808010	-0.117591
O	2.835667	0.287894	-0.230279
O	0.814405	-1.387951	0.109926
O	2.690351	2.200761	1.208063
O	2.712685	2.545448	-1.278407
O	-1.148976	0.432262	3.660902
O	-4.807999	-1.126078	1.268051
O	0.186986	1.694855	-2.340975
N	0.662714	1.659412	-0.094393
N	-1.401934	0.993299	-0.906455
N	-1.268534	0.752549	1.400893
N	-3.112335	-0.053907	0.171150
C	2.413306	-0.471762	-1.321456
C	1.353574	-1.361955	-1.119434
C	3.051027	-0.352622	-2.539442
C	0.927022	-2.119835	-2.206770
C	2.623330	-1.123940	-3.609435
C	1.557985	-1.993474	-3.436511
C	-0.111785	-2.420082	0.447633
C	-0.143977	1.463579	-1.202296
C	-1.941480	0.543631	0.282272
C	0.549847	-3.767780	0.629825
C	-1.802689	0.278497	2.522965
C	-3.641564	-0.507234	1.300264
C	-3.022128	-0.374157	2.538131
C	0.152792	1.015557	3.634020
C	-5.462372	-1.316146	0.015071
H	3.883078	0.329660	-2.648695
H	0.102952	-2.813005	-2.111906
H	3.118629	-1.042072	-4.566599
H	1.209129	-2.593809	-4.265828
H	-0.921037	-2.468682	-0.285976
H	-0.550222	-2.099071	1.391565
H	0.235412	1.381338	0.810847
H	-1.985311	0.849860	-1.720600
H	-0.201269	-4.488294	0.954029
H	0.997001	-4.150834	-0.287104
H	1.322896	-3.722950	1.396802
H	-3.457924	-0.762065	3.446826
H	0.845338	0.416132	3.041351
H	0.129505	2.039815	3.262589
H	0.492825	1.022965	4.665480
H	-4.862106	-1.920356	-0.664273
H	-6.382679	-1.845443	0.244959
H	-5.704521	-0.367365	-0.462027

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	1.641320
S1	O2	1.616624
S1	O4	1.437441
S1	O5	1.436661
O2	C13	1.395039
O3	C19	1.427294
O3	C14	1.342649
O6	C26	1.426729
O6	C23	1.321319
O7	C27	1.426285
O7	C24	1.320824
O8	C20	1.208145
N9	C20	1.384395
N9	H34	1.038928
N10	C21	1.380718
N10	C20	1.375188
N10	H35	1.011798
N11	C23	1.330072
N11	C21	1.322050
N12	C24	1.326833
N12	C21	1.319205
C13	C14	1.398674
C13	C15	1.379990
C14	C16	1.392346
C15	C17	1.386629
C15	H28	1.081552
C16	C18	1.387928
C16	H29	1.081007
C17	C18	1.385984
C17	H30	1.080827
C18	H31	1.081605
C19	C22	1.512363
C19	H32	1.093359
C19	H33	1.089166
C22	H36	1.090149
C22	H38	1.089894
C22	H37	1.089695
C23	C25	1.383192
C24	C25	1.390584
C25	H39	1.079869
C26	H40	1.090957
C26	H41	1.089774
C26	H42	1.086088
C27	H43	1.089448
C27	H45	1.089240
C27	H44	1.086264

Solvation input


CPCM Dielectric	-0.04723305Eh
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	-1726.38784513	Eh
Nuclear Repulsion	2999.57941510	Eh
Electronic Energy	-4725.96726023	Eh
One Electron Energy	-8331.25010491	Eh
Two Electron Energy	3605.28284468	Eh
Potential Energy	-3446.47816989	Eh
Kinetic Energy	1720.09032477	Eh
Virial Ratio	2.00366116
Dispersion correction	-0.028871264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.07620	7.68519	-3.39101
y	-21.10675	17.83358	-3.27317
z	2.27884	-1.51867	0.76016
μ [Debye]			12.13437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38784513	Eh
Final Single Point Energy	-1726.41671639
CPCM Dielectric	-0.04723305	Eh
Nuclear Repulsion	2999.5794151	Eh
Dispersion correction	-0.028871264	Eh

Report data

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