nicosulfuron_CONF16_water

Title:	nicosulfuron_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428709
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_CONF16_water
S	-0.017643	-3.061286	-0.121900
O	-0.764995	-3.509609	-1.296600
O	-1.233191	-2.300490	0.769332
O	-0.514715	1.403333	0.860968
O	2.336780	-1.788931	1.028087
O	-0.871354	1.225284	-3.426574
O	1.903000	4.432416	-1.536728
N	-2.569464	0.486141	0.616733
N	0.796447	-1.687978	-0.635170
N	-0.426020	-2.679626	2.875726
N	2.263197	0.072529	-0.250409
N	0.712894	0.617003	-1.894715
N	2.111432	2.243348	-0.912707
C	-0.862542	-1.811286	1.992290
C	-0.977023	-0.442949	2.216959
C	-1.347064	0.551263	1.159085
C	-0.583811	0.018325	3.466722
C	-0.128340	-0.882755	4.413381
C	-0.061536	-2.220893	4.067228
C	-3.619479	-0.411742	1.047378
C	-2.944540	1.379762	-0.459367
C	1.824337	-1.175957	0.112626
C	1.653046	1.014704	-1.055194
C	0.109831	1.563091	-2.604217
C	1.510972	3.173197	-1.640785
C	0.469307	2.896258	-2.518619
C	-1.255270	-0.143365	-3.517762
C	2.949037	4.758312	-0.624778
H	-0.638647	1.074136	3.696520
H	0.391433	-1.078634	-1.363259
H	0.298855	-2.955551	4.775548
H	-4.541917	0.155197	1.171596
H	-3.803173	-1.196324	0.313963
H	-3.394570	-0.868754	2.005417
H	-3.308776	0.806177	-1.312968
H	-2.102417	1.986854	-0.771687
H	-3.746690	2.046192	-0.139229
H	3.001076	0.435733	0.338074
H	-0.021489	3.666414	-3.095034
H	-1.609379	-0.534507	-2.562582
H	-0.442050	-0.767717	-3.887558
H	-2.076833	-0.173093	-4.227532
H	3.078668	5.834256	-0.700760
H	3.884014	4.266386	-0.890605
H	2.685238	4.501486	0.400672
H	0.177761	-0.555654	5.396149

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	1.688390
S1	N9	1.676951
S1	O2	1.462685
O3	C14	1.368330
O4	C16	1.227885
O5	C22	1.215074
O6	C27	1.424397
O6	C24	1.324050
O7	C28	1.425501
O7	C25	1.322931
N8	C21	1.448182
N8	C20	1.447128
N8	C16	1.338898
N9	C22	1.370373
N9	H30	1.032206
N10	C19	1.327766
N10	C14	1.313402
N11	C23	1.381180
N11	C22	1.372264
N11	H38	1.011284
N12	C24	1.327464
N12	C23	1.321684
N13	C25	1.324866
N13	C23	1.319085
C14	C15	1.391376
C15	C16	1.498161
C15	C17	1.388991
C17	C18	1.384038
C17	H29	1.081920
C18	C19	1.383798
C18	H46	1.080058
C19	H31	1.082276
C20	H32	1.089836
C20	H33	1.089592
C20	H34	1.085027
C21	H35	1.091010
C21	H37	1.090900
C21	H36	1.084101
C24	C26	1.383432
C25	C26	1.390091
C26	H39	1.079942
C27	H40	1.091217
C27	H41	1.089904
C27	H42	1.086104
C28	H45	1.089540
C28	H44	1.089421
C28	H43	1.086385

Solvation input


CPCM Dielectric	-0.04860843Eh
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	-1760.68002478	Eh
Nuclear Repulsion	3134.33284144	Eh
Electronic Energy	-4895.01286621	Eh
One Electron Energy	-8647.45674033	Eh
Two Electron Energy	3752.44387412	Eh
Potential Energy	-3515.12976924	Eh
Kinetic Energy	1754.44974446	Eh
Virial Ratio	2.00355113
Dispersion correction	-0.030598060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.47529	10.09794	-1.37735
y	15.85383	-13.23057	2.62326
z	-1.16283	1.76268	0.59985
μ [Debye]			7.68381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68002478	Eh
Final Single Point Energy	-1760.71062284
CPCM Dielectric	-0.04860843	Eh
Nuclear Repulsion	3134.33284144	Eh
Dispersion correction	-0.030598060	Eh

Report data

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