ethametsulfuron_CONF433_water

Title:	ethametsulfuron_CONF433_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428397
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_CONF433_water
S	1.895674	-0.349715	-1.529432
O	1.925548	1.098270	-1.632761
O	2.301762	-1.155148	-2.661308
O	2.720145	2.274957	1.399903
O	0.833983	1.082882	1.249074
O	-2.808591	2.324092	-0.448167
O	0.598350	-2.940398	-0.940651
N	0.318181	-0.695156	-1.148505
N	-1.409292	-2.056340	-0.406511
N	-3.486880	-1.507232	0.330680
N	-2.046769	0.176397	-0.464940
N	-4.195344	0.759453	0.292023
N	-5.578528	-0.879258	1.044695
C	2.859294	-0.833600	-0.122399
C	2.925284	-0.013624	1.005434
C	3.633446	-1.978299	-0.222331
C	3.788070	-0.364017	2.033645
C	4.472710	-2.326702	0.825597
C	4.551008	-1.520544	1.947974
C	2.034928	1.167864	1.205906
C	-0.107269	-1.958188	-0.844044
C	-2.350530	-1.082511	-0.172696
C	-4.393747	-0.543948	0.548612
C	-3.015858	1.047866	-0.202956
C	-1.535719	2.751587	-0.962945
C	1.972303	3.464496	1.679906
C	-1.581722	4.250945	-1.105072
C	-5.982599	-2.200512	1.457455
H	3.599782	-2.595770	-1.107458
H	-0.328655	0.084151	-0.948004
H	3.854567	0.256038	2.917112
H	5.070924	-3.223919	0.753475
H	5.209934	-1.786098	2.762722
H	-0.746338	2.454665	-0.271293
H	-1.349118	2.275982	-1.927464
H	-6.211807	-0.118158	1.230832
H	1.339047	3.736886	0.834934
H	1.359519	3.347502	2.572973
H	2.708361	4.245295	1.844261
H	-0.628324	4.597188	-1.503305
H	-2.363317	4.567214	-1.795350
H	-1.740651	4.742153	-0.145475
H	-5.945271	-2.306838	2.541685
H	-5.337941	-2.951442	1.016441
H	-7.002096	-2.389846	1.130904
H	-1.699323	-2.998450	-0.177423

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	1.772696
S1	N8	1.659192
S1	O2	1.451974
S1	O3	1.447333
O4	C26	1.432715
O4	C20	1.316363
O5	C20	1.204722
O6	C25	1.438037
O6	C24	1.315994
O7	C21	1.213247
N8	C21	1.367097
N8	H30	1.032432
N9	C21	1.377074
N9	C22	1.374388
N9	H46	1.012013
N10	C23	1.340827
N10	C22	1.313418
N11	C24	1.329371
N11	C22	1.327602
N12	C23	1.343151
N12	C24	1.311249
N13	C28	1.441997
N13	C23	1.327493
N13	H36	1.007453
C14	C15	1.395967
C14	C16	1.385508
C15	C20	1.492929
C15	C17	1.387225
C16	C18	1.387048
C16	H29	1.079747
C17	C19	1.388153
C17	H31	1.081390
C18	C19	1.384107
C18	H32	1.080768
C19	H33	1.080980
C25	C27	1.506782
C25	H35	1.091475
C25	H34	1.090719
C26	H37	1.090499
C26	H38	1.089385
C26	H39	1.085560
C27	H40	1.089698
C27	H41	1.089679
C27	H42	1.089665
C28	H43	1.090070
C28	H45	1.087132
C28	H44	1.083500

Solvation input


CPCM Dielectric	-0.05382745Eh
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	-1760.73106680	Eh
Nuclear Repulsion	3027.22767816	Eh
Electronic Energy	-4787.95874496	Eh
One Electron Energy	-8433.09739892	Eh
Two Electron Energy	3645.13865396	Eh
Potential Energy	-3515.10822170	Eh
Kinetic Energy	1754.37715490	Eh
Virial Ratio	2.00362175
Dispersion correction	-0.025422565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.52788	8.54818	-0.97970
y	11.91867	-11.53936	0.37931
z	9.44662	-6.22921	3.21741
μ [Debye]			8.60293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.7310668	Eh
Final Single Point Energy	-1760.75648937
CPCM Dielectric	-0.05382745	Eh
Nuclear Repulsion	3027.22767816	Eh
Dispersion correction	-0.025422565	Eh

Report data

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