nicosulfuron_CONF17_water

Title:	nicosulfuron_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428706
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_CONF17_water
S	-0.019040	-3.065308	-0.133199
O	-0.774990	-3.499726	-1.308047
O	-1.230632	-2.323724	0.778814
O	-0.573845	1.405424	0.831364
O	2.329739	-1.791163	1.025655
O	-0.881729	1.243001	-3.416511
O	1.894799	4.443586	-1.518596
N	-2.610746	0.440541	0.628990
N	0.785653	-1.683511	-0.634131
N	-0.373906	-2.670180	2.871242
N	2.243498	0.082354	-0.234250
N	0.698766	0.630145	-1.882684
N	2.095390	2.253882	-0.893280
C	-0.841845	-1.816780	1.989224
C	-0.965341	-0.447018	2.200957
C	-1.379708	0.534438	1.147504
C	-0.536608	0.033423	3.432070
C	-0.042100	-0.850682	4.374943
C	0.022581	-2.193317	4.045339
C	-3.634738	-0.475516	1.084398
C	-3.026252	1.323616	-0.441627
C	1.812177	-1.171766	0.116756
C	1.637058	1.025675	-1.040205
C	0.098104	1.578287	-2.591258
C	1.499793	3.185184	-1.623362
C	0.460062	2.910759	-2.504254
C	-1.263983	-0.125810	-3.513762
C	2.947522	4.765718	-0.612519
H	-0.593449	1.091641	3.650129
H	0.375688	-1.070372	-1.356195
H	0.408746	-2.915830	4.752705
H	-3.381047	-0.927016	2.038557
H	-4.564719	0.075361	1.227803
H	-3.820293	-1.264759	0.355748
H	-3.827934	1.982265	-0.103472
H	-3.405786	0.739782	-1.281509
H	-2.201052	1.939296	-0.781460
H	2.978810	0.442733	0.359509
H	-0.026481	3.681764	-3.083216
H	-0.450012	-0.747069	-3.887106
H	-2.085371	-0.153422	-4.223841
H	-1.617178	-0.521495	-2.560268
H	2.687261	4.513484	0.414833
H	3.083263	5.840613	-0.692670
H	3.878120	4.267344	-0.881907
H	0.294243	-0.507319	5.342254

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	1.688096
S1	N9	1.675657
S1	O2	1.463027
O3	C14	1.368664
O4	C16	1.227997
O5	C22	1.215574
O6	C27	1.424507
O6	C24	1.324210
O7	C28	1.425823
O7	C25	1.323095
N8	C21	1.448685
N8	C20	1.447452
N8	C16	1.339077
N9	C22	1.370936
N9	H30	1.032176
N10	C19	1.327819
N10	C14	1.313474
N11	C23	1.381010
N11	C22	1.371882
N11	H38	1.011487
N12	C24	1.327345
N12	C23	1.321592
N13	C25	1.324794
N13	C23	1.319147
C14	C15	1.391521
C15	C16	1.498239
C15	C17	1.389343
C17	C18	1.383904
C17	H29	1.081945
C18	C19	1.384013
C18	H46	1.080146
C19	H31	1.082366
C20	H33	1.090365
C20	H34	1.090076
C20	H32	1.085648
C21	H35	1.091266
C21	H36	1.091013
C21	H37	1.084206
C24	C26	1.383497
C25	C26	1.390079
C26	H39	1.079986
C27	H42	1.091084
C27	H40	1.089907
C27	H41	1.086118
C28	H45	1.089477
C28	H43	1.089408
C28	H44	1.086393

Solvation input


CPCM Dielectric	-0.04850995Eh
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	-1760.67999930	Eh
Nuclear Repulsion	3135.16133272	Eh
Electronic Energy	-4895.84133202	Eh
One Electron Energy	-8649.13709082	Eh
Two Electron Energy	3753.29575880	Eh
Potential Energy	-3515.11898937	Eh
Kinetic Energy	1754.43899006	Eh
Virial Ratio	2.00355727
Dispersion correction	-0.030587582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.49800	10.17383	-1.32418
y	15.68578	-13.08818	2.59760
z	-1.05240	1.68073	0.62833
μ [Debye]			7.58110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.6799993	Eh
Final Single Point Energy	-1760.71058688
CPCM Dielectric	-0.04850995	Eh
Nuclear Repulsion	3135.16133272	Eh
Dispersion correction	-0.030587582	Eh

Report data

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