ethoxisulfuron_CONF1270_water

Title:	ethoxisulfuron_CONF1270_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427670
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_CONF1270_water
S	1.556984	1.401056	-1.622654
O	1.901034	-0.034658	-2.259835
O	0.813218	-1.963735	-0.810593
O	2.761155	1.994412	-1.107745
O	0.775854	2.039091	-2.647750
O	-4.397606	0.365116	3.489510
O	-3.796036	1.559536	-0.954066
O	1.993041	0.416356	1.197324
N	0.505547	1.097879	-0.398560
N	-0.198390	0.475683	1.717921
N	-2.290068	0.411553	2.605438
N	-1.991923	1.033469	0.348699
C	2.745719	-0.917214	-1.584021
C	2.152657	-1.949221	-0.851697
C	4.112677	-0.793272	-1.703846
C	2.988681	-2.867881	-0.225835
C	4.936814	-1.715439	-1.071818
C	4.368250	-2.742958	-0.337531
C	0.161498	-2.996384	-0.074280
C	0.855864	0.643235	0.853310
C	-1.554729	0.651754	1.537022
C	-1.326210	-2.824630	-0.244436
C	-3.598080	0.577651	2.459719
C	-3.307023	1.186824	0.214941
C	-4.184438	0.970518	1.262253
C	-3.834077	-0.038543	4.736453
C	-2.900218	1.770770	-2.043824
H	4.533493	0.009136	-2.294860
H	2.579686	-3.683798	0.353483
H	6.010593	-1.627729	-1.158578
H	4.999919	-3.468086	0.157676
H	0.440975	-2.935655	0.981914
H	0.473677	-3.976867	-0.445205
H	-0.507556	1.192492	-0.588756
H	0.073253	0.163615	2.641180
H	-1.671046	-1.861955	0.132765
H	-1.623163	-2.911290	-1.289516
H	-1.842006	-3.602879	0.316731
H	-5.251546	1.098082	1.155924
H	-3.136412	0.703385	5.122847
H	-4.673480	-0.129036	5.419930
H	-3.331518	-1.001809	4.657184
H	-2.193843	2.574259	-1.834859
H	-2.364269	0.858053	-2.305590
H	-3.523545	2.062727	-2.883970

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	1.641902
S1	O2	1.607994
S1	O5	1.438080
S1	O4	1.437787
O2	C13	1.396110
O3	C19	1.425924
O3	C14	1.340148
O6	C26	1.426665
O6	C23	1.320940
O7	C27	1.426423
O7	C24	1.320843
O8	C20	1.209542
N9	C20	1.377172
N9	H34	1.035135
N10	C21	1.379631
N10	C20	1.373709
N10	H35	1.011723
N11	C23	1.326544
N11	C21	1.319065
N12	C24	1.330751
N12	C21	1.322481
C13	C14	1.397519
C13	C15	1.377786
C14	C16	1.390890
C15	C17	1.388904
C15	H28	1.081777
C16	C18	1.389709
C16	H29	1.081021
C17	C18	1.385005
C17	H30	1.080843
C18	H31	1.081687
C19	C22	1.507225
C19	H32	1.094231
C19	H33	1.093795
C22	H36	1.089925
C22	H37	1.089901
C22	H38	1.089323
C23	C25	1.389995
C24	C25	1.383296
C25	H39	1.079953
C26	H42	1.089372
C26	H40	1.089263
C26	H41	1.086245
C27	H44	1.090328
C27	H43	1.090058
C27	H45	1.086103

Solvation input


CPCM Dielectric	-0.04649799Eh
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	-1726.39115973	Eh
Nuclear Repulsion	2925.12551594	Eh
Electronic Energy	-4651.51667567	Eh
One Electron Energy	-8183.01855211	Eh
Two Electron Energy	3531.50187644	Eh
Potential Energy	-3446.48507735	Eh
Kinetic Energy	1720.09391762	Eh
Virial Ratio	2.00366099
Dispersion correction	-0.026184295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.53676	7.86632	-2.67044
y	-15.81028	13.44969	-2.36059
z	7.58737	-5.59133	1.99604
μ [Debye]			10.38344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.39115973	Eh
Final Single Point Energy	-1726.41734403
CPCM Dielectric	-0.04649799	Eh
Nuclear Repulsion	2925.12551594	Eh
Dispersion correction	-0.026184295	Eh

Report data

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