nicosulfuron_CONF14_water

Title:	nicosulfuron_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428711
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
nicosulfuron_CONF14_water
S	0.014890	-3.030207	-0.113854
O	-0.695324	-3.489145	-1.307947
O	-1.241614	-2.334626	0.768540
O	-0.415470	1.327068	0.985338
O	2.302266	-1.698602	1.087365
O	-0.811073	1.235808	-3.486986
O	1.992292	4.456112	-1.663195
N	-2.499384	0.515496	0.631758
N	0.784448	-1.622916	-0.595948
N	-0.575337	-2.787993	2.910532
N	2.262591	0.133793	-0.234659
N	0.736981	0.652776	-1.909211
N	2.149893	2.286525	-0.960812
C	-0.929390	-1.886110	2.024079
C	-1.024396	-0.521847	2.277431
C	-1.300007	0.509903	1.226301
C	-0.703242	-0.102186	3.561965
C	-0.337890	-1.039130	4.513140
C	-0.284059	-2.369929	4.137325
C	-3.598074	-0.362420	0.974560
C	-2.797447	1.470951	-0.415693
C	1.806344	-1.101054	0.151795
C	1.674970	1.060751	-1.071721
C	0.162783	1.584511	-2.660557
C	1.578946	3.201307	-1.730493
C	0.545343	2.913393	-2.614583
C	-1.216542	-0.128995	-3.539318
C	3.035459	4.793634	-0.751591
H	-0.745483	0.948694	3.815971
H	0.387439	-1.030659	-1.341546
H	0.004038	-3.132060	4.849730
H	-3.775709	-1.104214	0.195481
H	-3.431193	-0.874285	1.917286
H	-4.505685	0.230899	1.087715
H	-3.575801	2.162362	-0.088959
H	-3.163575	0.952385	-1.302906
H	-1.917993	2.048190	-0.678975
H	2.990258	0.504789	0.361694
H	0.079275	3.671304	-3.226696
H	-2.027978	-0.168612	-4.260168
H	-1.591066	-0.482119	-2.577120
H	-0.408902	-0.778180	-3.877108
H	3.961268	4.269341	-0.985483
H	2.752981	4.584751	0.279597
H	3.191718	5.862173	-0.869357
H	-0.092117	-0.744888	5.522976

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	O3	1.685602
S1	N9	1.674844
S1	O2	1.463177
O3	C14	1.369317
O4	C16	1.228099
O5	C22	1.215851
O6	C27	1.424721
O6	C24	1.323999
O7	C28	1.425882
O7	C25	1.322845
N8	C21	1.448754
N8	C20	1.447539
N8	C16	1.338663
N9	C22	1.369573
N9	H30	1.031650
N10	C19	1.328398
N10	C14	1.313219
N11	C23	1.380298
N11	C22	1.371989
N11	H38	1.011323
N12	C24	1.327537
N12	C23	1.321990
N13	C25	1.324845
N13	C23	1.319233
C14	C15	1.390837
C15	C16	1.498447
C15	C17	1.388986
C17	C18	1.384225
C17	H29	1.081967
C18	C19	1.383893
C18	H46	1.080163
C19	H31	1.082296
C20	H32	1.090310
C20	H34	1.090224
C20	H33	1.085628
C21	H35	1.091164
C21	H36	1.090920
C21	H37	1.084418
C24	C26	1.383616
C25	C26	1.390268
C26	H39	1.079968
C27	H41	1.091233
C27	H42	1.089874
C27	H40	1.086104
C28	H44	1.089392
C28	H43	1.089363
C28	H45	1.086306

Solvation input


CPCM Dielectric	-0.04892889Eh
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	-1760.68061267	Eh
Nuclear Repulsion	3122.99399215	Eh
Electronic Energy	-4883.67460482	Eh
One Electron Energy	-8624.74970962	Eh
Two Electron Energy	3741.07510480	Eh
Potential Energy	-3515.11625542	Eh
Kinetic Energy	1754.43564275	Eh
Virial Ratio	2.00355953
Dispersion correction	-0.030344391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.34994	9.88958	-1.46036
y	16.08625	-13.38205	2.70420
z	-1.49276	1.99277	0.50001
μ [Debye]			7.91449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68061267	Eh
Final Single Point Energy	-1760.71095706
CPCM Dielectric	-0.04892889	Eh
Nuclear Repulsion	3122.99399215	Eh
Dispersion correction	-0.030344391	Eh

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