ethoxisulfuron_CONF1322_water

Title:	ethoxisulfuron_CONF1322_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427638
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_CONF1322_water
S	2.355870	1.700055	-0.143132
O	2.908890	0.201283	-0.374853
O	0.988850	-1.570112	0.045479
O	2.769227	2.009466	1.199085
O	2.744257	2.526067	-1.253347
O	-1.177249	0.452584	3.662624
O	-4.813577	-1.120675	1.245044
O	0.216859	1.681779	-2.338231
N	0.724252	1.531144	-0.104234
N	-1.361049	0.931137	-0.917499
N	-1.247491	0.707777	1.392174
N	-3.090330	-0.088888	0.154170
C	2.407990	-0.504089	-1.470768
C	1.383500	-1.424970	-1.227589
C	2.927186	-0.297076	-2.731178
C	0.852342	-2.108756	-2.317956
C	2.404128	-1.003063	-3.804567
C	1.362259	-1.891396	-3.591133
C	0.069739	-2.615571	0.361049
C	-0.102269	1.400810	-1.207871
C	-1.913469	0.494913	0.270194
C	0.066800	-2.811863	1.855316
C	-1.811475	0.275507	2.516590
C	-3.641038	-0.514905	1.283905
C	-3.040694	-0.357811	2.528257
C	0.112150	1.063789	3.652494
C	-5.440408	-1.341275	-0.017804
H	3.738285	0.403963	-2.874248
H	0.041058	-2.811826	-2.189486
H	2.805285	-0.851787	-4.796678
H	0.935625	-2.434138	-4.423853
H	0.372988	-3.543683	-0.131073
H	-0.929264	-2.359829	-0.006726
H	0.302104	1.255236	0.801845
H	-1.947386	0.805605	-1.732318
H	-0.665205	-3.576833	2.112351
H	1.040763	-3.145721	2.212175
H	-0.201597	-1.905034	2.394517
H	-3.497384	-0.713032	3.440035
H	0.076670	2.075548	3.249336
H	0.423605	1.109063	4.691853
H	0.835977	0.465308	3.097673
H	-6.365267	-1.865739	0.204194
H	-5.671350	-0.404023	-0.522118
H	-4.824340	-1.960898	-0.668375

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	1.640799
S1	O2	1.614262
S1	O4	1.438105
S1	O5	1.437260
O2	C13	1.396238
O3	C19	1.427352
O3	C14	1.340715
O6	C26	1.426963
O6	C23	1.321739
O7	C27	1.427013
O7	C24	1.320347
O8	C20	1.207684
N9	C20	1.384969
N9	H34	1.036973
N10	C21	1.380606
N10	C20	1.374567
N10	H35	1.011672
N11	C23	1.330130
N11	C21	1.321997
N12	C24	1.327053
N12	C21	1.318820
C13	C14	1.398834
C13	C15	1.378787
C14	C16	1.392333
C15	C17	1.387145
C15	H28	1.081576
C16	C18	1.388611
C16	H29	1.081200
C17	C18	1.385706
C17	H30	1.080785
C18	H31	1.081669
C19	C22	1.507108
C19	H33	1.094838
C19	H32	1.093406
C22	H37	1.089685
C22	H36	1.089531
C22	H38	1.088629
C23	C25	1.382826
C24	C25	1.390505
C25	H39	1.079855
C26	H42	1.090840
C26	H40	1.089702
C26	H41	1.085966
C27	H45	1.089365
C27	H44	1.089086
C27	H43	1.086144

Solvation input


CPCM Dielectric	-0.04688879Eh
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	-1726.38870804	Eh
Nuclear Repulsion	3004.07190364	Eh
Electronic Energy	-4730.46061168	Eh
One Electron Energy	-8340.29247298	Eh
Two Electron Energy	3609.83186130	Eh
Potential Energy	-3446.48300531	Eh
Kinetic Energy	1720.09429727	Eh
Virial Ratio	2.00365934
Dispersion correction	-0.029270523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.64942	9.14981	-3.49961
y	-18.44583	15.28239	-3.16344
z	4.77828	-4.08244	0.69584
μ [Debye]			12.12063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38870804	Eh
Final Single Point Energy	-1726.41797856
CPCM Dielectric	-0.04688879	Eh
Nuclear Repulsion	3004.07190364	Eh
Dispersion correction	-0.029270523	Eh

Report data

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