orthosulfamuron_CONF410_water

Title:	orthosulfamuron_CONF410_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425841
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
orthosulfamuron_CONF410_water
S	1.560900	0.258521	2.036828
O	1.417805	1.530410	2.707729
O	1.873388	-0.942346	2.771111
O	2.249951	1.379568	-1.728723
O	0.463909	-1.983710	0.397938
O	-5.811503	0.239211	-0.964155
O	-3.129064	3.016259	1.610461
N	2.696331	0.468582	0.875118
N	1.279423	-0.347563	-2.804184
N	0.087813	0.078955	1.274402
N	-1.535566	-1.006363	0.023085
N	-3.667347	-0.390404	-0.478889
N	-2.308364	1.033009	0.823235
C	3.306354	-0.595709	0.166312
C	3.076640	-0.763888	-1.204579
C	2.156932	0.164102	-1.931269
C	4.200580	-1.424622	0.829448
C	3.800444	-1.733295	-1.892742
C	4.880034	-2.412871	0.135892
C	4.694612	-2.558378	-1.230579
C	0.465866	0.546994	-3.605745
C	0.912030	-1.747359	-2.910675
C	-0.270191	-1.032526	0.564441
C	-2.543251	-0.070395	0.134474
C	-4.653786	0.489894	-0.377036
C	-3.309248	1.902905	0.921342
C	-4.539141	1.682525	0.327665
C	-5.971874	-0.973308	-1.696849
C	-1.867144	3.246161	2.234757
H	2.516379	1.291710	0.301846
H	4.390564	-1.278325	1.883042
H	3.670899	-1.845217	-2.961175
H	5.577524	-3.050061	0.662308
H	5.248508	-3.305281	-1.782271
H	-0.610713	0.831239	1.364674
H	0.284157	0.085062	-4.574469
H	0.965587	1.495568	-3.771207
H	-0.499871	0.738872	-3.134281
H	1.335443	-2.341317	-2.110061
H	-0.173396	-1.836665	-2.850377
H	1.228459	-2.166557	-3.866243
H	-5.353737	2.387033	0.407183
H	-5.282334	-1.029734	-2.538392
H	-6.991198	-0.954675	-2.071949
H	-5.840147	-1.848837	-1.062235
H	-1.063314	3.316800	1.501874
H	-1.635376	2.475749	2.970336
H	-1.961522	4.200633	2.744558
H	-1.778337	-1.838125	-0.498754

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	N10	1.668389
S1	N8	1.637956
S1	O2	1.445090
S1	O3	1.441840
O4	C16	1.235733
O5	C23	1.213003
O6	C28	1.425750
O6	C25	1.322066
O7	C29	1.426549
O7	C26	1.321707
N8	C14	1.416774
N8	H30	1.019099
N9	C22	1.451119
N9	C21	1.450726
N9	C16	1.339330
N10	C23	1.366602
N10	H35	1.030543
N11	C24	1.379809
N11	C23	1.376563
N11	H49	1.011475
N12	C25	1.326032
N12	C24	1.319929
N13	C26	1.329704
N13	C24	1.321765
C14	C15	1.400141
C14	C17	1.387979
C15	C16	1.495027
C15	C18	1.391837
C17	C19	1.385393
C17	H31	1.080536
C18	C20	1.385192
C18	H32	1.082062
C19	C20	1.386649
C19	H33	1.081488
C20	H34	1.081216
C21	H38	1.091670
C21	H36	1.088497
C21	H37	1.084846
C22	H40	1.090762
C22	H41	1.090396
C22	H39	1.083073
C25	C27	1.390006
C26	C27	1.383350
C27	H42	1.079917
C28	H43	1.089424
C28	H45	1.089329
C28	H44	1.086310
C29	H47	1.090104
C29	H46	1.090069
C29	H48	1.086196

Solvation input


CPCM Dielectric	-0.05408310Eh
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	-1800.02017240	Eh
Nuclear Repulsion	3216.60340180	Eh
Electronic Energy	-5016.62357420	Eh
One Electron Energy	-8862.58165273	Eh
Two Electron Energy	3845.95807853	Eh
Potential Energy	-3593.39723094	Eh
Kinetic Energy	1793.37705854	Eh
Virial Ratio	2.00370425
Dispersion correction	-0.029251911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.74982	3.24534	-2.50448
y	-3.88599	2.83938	-1.04661
z	-18.35068	15.05531	-3.29537
μ [Debye]			10.85180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.0201724	Eh
Final Single Point Energy	-1800.04942431
CPCM Dielectric	-0.0540831	Eh
Nuclear Repulsion	3216.6034018	Eh
Dispersion correction	-0.029251911	Eh

Report data

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