mesosulfuron_CONF272_water

Title:	mesosulfuron_CONF272_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428859
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF272_water
S	-1.386026	2.254140	0.476434
S	2.301803	-1.557376	0.524250
O	-2.290582	3.066177	-0.307130
O	-1.332952	2.416885	1.916952
O	-0.970574	3.522695	-3.047254
O	1.272403	-1.437587	-0.503613
O	1.924360	-1.281752	1.907043
O	-0.626877	5.197518	-1.603243
O	-1.699942	0.668011	-1.995122
O	-0.659971	-5.565166	0.318254
O	-0.886541	-2.186745	3.491815
N	3.620862	-0.601438	0.191660
N	-1.743434	0.643025	0.276815
N	-1.791711	-1.331482	-0.944653
N	-1.265516	-3.453766	-0.315930
N	-1.393506	-1.745184	1.306265
C	0.251086	2.393590	-0.183207
C	2.528636	1.637979	-0.023377
C	3.581350	0.790935	0.643752
C	1.230987	1.657644	0.464242
C	0.538753	3.152127	-1.310405
C	2.820137	2.386515	-1.158343
C	1.844103	3.142974	-1.786751
C	-0.439163	4.068046	-1.978883
C	2.996363	-3.180946	0.417004
C	-1.731276	0.041513	-0.958225
C	-1.461660	-2.206995	0.069726
C	-1.919000	4.305423	-3.780342
C	-0.896265	-4.301007	0.632859
C	-1.002402	-2.601774	2.242579
C	-0.726156	-3.929038	1.960819
C	-0.784728	-5.974701	-1.041112
C	-1.105123	-0.809519	3.785495
H	3.459982	0.805529	1.724912
H	4.570215	1.196075	0.438138
H	0.988540	1.093082	1.355614
H	3.827101	2.391156	-1.555881
H	2.103811	3.732027	-2.656109
H	3.876474	-0.680107	-0.789109
H	-1.646185	0.017922	1.092924
H	3.784523	-3.292909	1.156411
H	3.389002	-3.348202	-0.583750
H	2.196586	-3.892972	0.618096
H	-2.255170	3.674542	-4.596991
H	-1.461587	5.207628	-4.183967
H	-2.770914	4.574285	-3.157127
H	-0.408139	-4.627212	2.720981
H	-0.535336	-7.031994	-1.052292
H	-0.092587	-5.438051	-1.689317
H	-1.800441	-5.843501	-1.412072
H	-0.956404	-0.709975	4.856933
H	-0.385839	-0.171742	3.271878
H	-2.120799	-0.498318	3.541405
H	-1.794932	-1.744322	-1.867987

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	C17	1.770511
S1	N13	1.662312
S1	O4	1.450653
S1	O3	1.446236
S2	C25	1.769151
S2	N12	1.662634
S2	O7	1.459640
S2	O6	1.459629
O5	C28	1.431640
O5	C24	1.311953
O8	C24	1.205010
O9	C26	1.211873
O10	C32	1.425187
O10	C29	1.323975
O11	C33	1.425054
O11	C30	1.321463
N12	C19	1.464463
N12	H39	1.016580
N13	C26	1.373786
N13	H40	1.032591
N14	C27	1.380008
N14	C26	1.374391
N14	H54	1.011431
N15	C29	1.324524
N15	C27	1.319712
N16	C30	1.327928
N16	C27	1.321720
C17	C21	1.388779
C17	C20	1.386006
C18	C19	1.506901
C18	C22	1.390477
C18	C20	1.386381
C19	H35	1.088241
C19	H34	1.088049
C20	H36	1.082615
C21	C24	1.497361
C21	C23	1.389578
C22	C23	1.385557
C22	H37	1.082605
C23	H38	1.081765
C25	H43	1.089524
C25	H42	1.087956
C25	H41	1.086487
C28	H46	1.089239
C28	H45	1.089088
C28	H44	1.085328
C29	C31	1.389524
C30	C31	1.384677
C31	H47	1.080013
C32	H49	1.089597
C32	H50	1.089265
C32	H48	1.086365
C33	H53	1.089965
C33	H52	1.089923
C33	H51	1.086281

Solvation input


CPCM Dielectric	-0.07721527Eh
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	-2407.86802509	Eh
Nuclear Repulsion	4379.63079046	Eh
Electronic Energy	-6787.49881556	Eh
One Electron Energy	-12025.11092639	Eh
Two Electron Energy	5237.61211084	Eh
Potential Energy	-4807.50265901	Eh
Kinetic Energy	2399.63463392	Eh
Virial Ratio	2.00343110
Dispersion correction	-0.039500018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.50962	-7.13834	4.37127
y	-13.44089	9.17897	-4.26191
z	-3.22017	1.85092	-1.36925
μ [Debye]			15.90336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.86802509	Eh
Final Single Point Energy	-2407.90752511
CPCM Dielectric	-0.07721527	Eh
Nuclear Repulsion	4379.63079046	Eh
Dispersion correction	-0.039500018	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License