sulfosulfuron_CONF231_water

Title:	sulfosulfuron_CONF231_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425717
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N6O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
sulfosulfuron_CONF231_water
S	-0.438388	-2.045272	1.439596
S	-1.309713	1.452906	0.927157
O	-0.357896	-3.428232	0.987269
O	0.731044	-1.189596	1.255884
O	-0.868589	1.237241	2.289993
O	-2.150193	2.592954	0.632412
O	-0.943044	1.407516	-1.963272
O	5.620564	-0.240149	-2.373546
O	4.084805	1.162376	1.774881
N	-3.248850	-0.011299	-0.438884
N	-2.658898	-2.133502	-0.045714
N	0.090753	1.541270	0.048622
N	1.299633	1.149558	-1.896907
N	3.456192	0.465213	-2.146840
N	2.686371	1.180996	-0.034326
C	-2.115959	0.016816	0.350613
C	-1.802925	-1.315312	0.554246
C	-3.541058	-1.343780	-0.648267
C	-0.946494	-2.018731	3.151158
C	-4.007957	0.979448	-0.998291
C	-4.656575	-1.703435	-1.419531
C	-2.226891	-2.788991	3.396971
C	-5.086617	0.636551	-1.745357
C	-5.425220	-0.717373	-1.960565
C	0.082463	1.373645	-1.310875
C	2.534796	0.920999	-1.319905
C	4.648386	0.233823	-1.612607
C	3.884013	0.936511	0.488761
C	4.936079	0.455975	-0.271365
C	5.347040	-0.550861	-3.737731
C	2.995055	1.615904	2.577426
H	-0.099283	-2.451428	3.690054
H	-1.032240	-0.972428	3.439012
H	-3.726121	2.000317	-0.815581
H	-4.870396	-2.752789	-1.562670
H	-2.425529	-2.788968	4.467512
H	-2.150534	-3.825093	3.073145
H	-3.082423	-2.326571	2.907115
H	-5.682732	1.427281	-2.175975
H	-6.291623	-0.964787	-2.557306
H	1.255281	0.985242	-2.894907
H	5.909556	0.255342	0.151751
H	6.272468	-0.957873	-4.135711
H	5.072198	0.336180	-4.307545
H	4.559990	-1.298730	-3.830203
H	3.400190	1.740844	3.577700
H	2.190274	0.881525	2.609445
H	2.605393	2.572266	2.228897
H	0.990910	1.433532	0.542735

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	C19	1.785587
S1	C17	1.782876
S1	O4	1.460651
S1	O3	1.457277
S2	C16	1.744933
S2	N12	1.655578
S2	O5	1.448594
S2	O6	1.446717
O7	C25	1.215909
O8	C30	1.425608
O8	C27	1.322425
O9	C31	1.427348
O9	C28	1.321150
N10	C16	1.381136
N10	C18	1.380120
N10	C20	1.367757
N11	C18	1.328509
N11	C17	1.327432
N12	C25	1.369817
N12	H49	1.032491
N13	C26	1.382316
N13	C25	1.369362
N13	H41	1.012408
N14	C27	1.326753
N14	C26	1.319293
N15	C28	1.329564
N15	C26	1.320336
C16	C17	1.383482
C18	C21	1.403060
C19	C22	1.514312
C19	H32	1.093344
C19	H33	1.088560
C20	C23	1.356169
C20	H34	1.074704
C21	C24	1.362296
C21	H35	1.080441
C22	H38	1.088911
C22	H36	1.088814
C22	H37	1.088210
C23	C24	1.412118
C23	H39	1.079833
C24	H40	1.080726
C27	C29	1.389622
C28	C29	1.384034
C29	H42	1.080249
C30	H45	1.089636
C30	H44	1.089526
C30	H43	1.086492
C31	H47	1.089959
C31	H48	1.089925
C31	H46	1.086413

Solvation input


CPCM Dielectric	-0.05781879Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-2272.21698500	Eh
Nuclear Repulsion	3833.62242645	Eh
Electronic Energy	-6105.83941144	Eh
One Electron Energy	-10746.18099011	Eh
Two Electron Energy	4640.34157867	Eh
Potential Energy	-4536.75214566	Eh
Kinetic Energy	2264.53516067	Eh
Virial Ratio	2.00339223
Dispersion correction	-0.030538935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.76333	-3.74946	-0.98613
y	-5.89210	6.37427	0.48216
z	3.91299	-4.48779	-0.57480
μ [Debye]			3.14950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.216985	Eh
Final Single Point Energy	-2272.24752393
CPCM Dielectric	-0.05781879	Eh
Nuclear Repulsion	3833.62242645	Eh
Dispersion correction	-0.030538935	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License