foramsulfuron_CONF162_water

Title:	foramsulfuron_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428053
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF162_water
S	-1.006579	1.312785	-1.405216
O	-1.611178	1.306151	-2.720564
O	-0.546274	2.565486	-0.835312
O	0.355244	0.735087	1.684029
O	-0.680946	-1.504235	-2.224653
O	-6.266227	-2.404200	1.274200
O	5.539498	-2.920172	0.081260
O	4.182759	1.508579	0.373938
N	0.349244	0.352976	-1.416131
N	-0.887992	2.516796	2.328576
N	-5.130657	-1.500223	-0.500340
N	1.453242	-1.687793	-1.520551
N	3.492650	-2.306709	-0.731206
N	2.809586	-0.052601	-0.579511
C	-2.113766	0.534974	-0.261573
C	-1.917451	0.683600	1.109253
C	-3.180946	-0.176537	-0.773943
C	-4.086206	-0.792939	0.088467
C	-2.830828	0.067672	1.951322
C	-0.709402	1.343135	1.710205
C	-3.900590	-0.665311	1.463468
C	-2.029643	3.376398	2.088767
C	0.256136	3.176142	2.925720
C	0.303713	-0.973928	-1.752209
C	2.635976	-1.318922	-0.913550
C	-6.105796	-2.232011	0.081095
C	4.635565	-1.981364	-0.144065
C	3.959597	0.256979	0.011299
C	4.940143	-0.687272	0.260535
C	5.250592	-4.265157	-0.294258
C	3.157290	2.479587	0.167733
H	-3.322447	-0.260541	-1.842949
H	-2.712407	0.155071	3.022998
H	-4.576705	-1.124066	2.165116
H	-5.157207	-1.487164	-1.509919
H	-1.752250	4.213658	1.447458
H	-2.398489	3.777024	3.031336
H	-2.843699	2.841686	1.612115
H	0.937004	2.456224	3.368577
H	0.801794	3.773869	2.192466
H	-0.091790	3.841749	3.713166
H	1.386188	-2.666242	-1.767936
H	-6.764948	-2.676582	-0.674085
H	5.873650	-0.437098	0.742578
H	4.369616	-4.647351	0.220124
H	6.118532	-4.845036	0.006522
H	5.111172	-4.362264	-1.370306
H	3.558318	3.415612	0.546346
H	2.257082	2.224283	0.725663
H	2.920473	2.598709	-0.889687
H	1.192659	0.687014	-0.926185

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	C15	1.771658
S1	N9	1.661207
S1	O3	1.451183
S1	O2	1.447662
O4	C20	1.226327
O5	C24	1.214077
O6	C26	1.216095
O7	C30	1.425996
O7	C27	1.322583
O8	C31	1.427222
O8	C28	1.322048
N9	C24	1.369560
N9	H51	1.031008
N10	C23	1.449257
N10	C22	1.449066
N10	C20	1.338565
N11	C18	1.392057
N11	C26	1.350732
N11	H35	1.010012
N12	C25	1.379629
N12	C24	1.372839
N12	H42	1.011463
N13	C27	1.325458
N13	C25	1.320175
N14	C28	1.329444
N14	C25	1.321095
C15	C16	1.392765
C15	C17	1.381175
C16	C20	1.501836
C16	C19	1.386616
C17	C18	1.393986
C17	H32	1.081597
C18	C21	1.393331
C19	C21	1.385517
C19	H33	1.081735
C21	H34	1.076985
C22	H36	1.090517
C22	H37	1.088570
C22	H38	1.084344
C23	H40	1.092100
C23	H41	1.088189
C23	H39	1.085350
C26	H43	1.096550
C27	C29	1.389656
C28	C29	1.383907
C29	H44	1.079994
C30	H45	1.089394
C30	H47	1.089379
C30	H46	1.086300
C31	H50	1.090142
C31	H49	1.089422
C31	H48	1.086423

Solvation input


CPCM Dielectric	-0.06475278Eh
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	-1913.37412524	Eh
Nuclear Repulsion	3507.79256101	Eh
Electronic Energy	-5421.16668625	Eh
One Electron Energy	-9599.01243511	Eh
Two Electron Energy	4177.84574887	Eh
Potential Energy	-3819.76399025	Eh
Kinetic Energy	1906.38986501	Eh
Virial Ratio	2.00366361
Dispersion correction	-0.030780100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.79949	-4.33863	0.46086
y	7.51193	-7.17007	0.34186
z	13.37634	-12.51981	0.85653
μ [Debye]			2.62052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37412524	Eh
Final Single Point Energy	-1913.40490534
CPCM Dielectric	-0.06475278	Eh
Nuclear Repulsion	3507.79256101	Eh
Dispersion correction	-0.030780100	Eh

Report data

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