nicosulfuron_CONF125_water

Title:	nicosulfuron_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428715
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_CONF125_water
S	0.095990	-2.849596	-0.032642
O	-0.507451	-3.368912	-1.260209
O	-1.220817	-1.998878	0.600879
O	-2.763443	1.305126	0.628112
O	2.804843	-2.059388	0.760195
O	-0.511747	1.850064	-2.877022
O	3.400040	4.155023	-1.919570
N	-3.980521	-0.599990	0.772174
N	0.977358	-1.492787	-0.467816
N	-0.068829	-1.735226	2.564378
N	2.773551	-0.040926	-0.248775
N	1.096705	0.888250	-1.566008
N	3.089353	2.052823	-1.075944
C	-1.054366	-1.357321	1.786443
C	-1.948121	-0.331734	2.085053
C	-2.942770	0.181021	1.091075
C	-1.762371	0.320721	3.292909
C	-0.740409	-0.081097	4.141512
C	0.085176	-1.107780	3.728119
C	-4.252357	-1.890595	1.367851
C	-4.905525	-0.208770	-0.271635
C	2.214882	-1.257840	0.064188
C	2.285372	1.008430	-0.999358
C	0.671086	1.919186	-2.289223
C	2.650051	3.072773	-1.799791
C	1.421901	3.069619	-2.450596
C	-1.309008	0.682182	-2.696982
C	4.658941	4.205708	-1.251813
H	-2.415271	1.137397	3.571559
H	0.570679	-0.758145	-1.067953
H	0.906462	-1.443447	4.347967
H	-5.301948	-1.936474	1.659209
H	-4.061183	-2.701690	0.664481
H	-3.661762	-2.055560	2.263970
H	-4.593184	0.718298	-0.739657
H	-5.908271	-0.073254	0.135523
H	-4.950698	-0.985920	-1.035860
H	3.694616	0.105994	0.142581
H	1.076465	3.907184	-3.038263
H	-2.209369	0.847636	-3.281726
H	-1.589894	0.547235	-1.652015
H	-0.809824	-0.212536	-3.069421
H	5.076477	5.179693	-1.490711
H	5.335698	3.429463	-1.606821
H	4.545778	4.120501	-0.171687
H	-0.580437	0.402431	5.093808

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	1.690873
S1	N9	1.675445
S1	O2	1.463131
O3	C14	1.358257
O4	C16	1.228863
O5	C22	1.214479
O6	C27	1.425478
O6	C24	1.322641
O7	C28	1.425938
O7	C25	1.322156
N8	C21	1.448524
N8	C20	1.447200
N8	C16	1.337387
N9	C22	1.367368
N9	H30	1.032110
N10	C19	1.331052
N10	C14	1.311213
N11	C23	1.379435
N11	C22	1.375113
N11	H38	1.011487
N12	C24	1.329293
N12	C23	1.322295
N13	C25	1.325609
N13	C23	1.320230
C14	C15	1.392765
C15	C16	1.496742
C15	C17	1.385322
C17	C18	1.387801
C17	H29	1.082074
C18	C19	1.380783
C18	H46	1.079934
C19	H31	1.082310
C20	H33	1.090482
C20	H32	1.090246
C20	H34	1.085838
C21	H37	1.090891
C21	H36	1.090707
C21	H35	1.084461
C24	C26	1.383207
C25	C26	1.389931
C26	H39	1.079904
C27	H41	1.090442
C27	H42	1.090145
C27	H40	1.086255
C28	H45	1.089375
C28	H44	1.089306
C28	H43	1.086304

Solvation input


CPCM Dielectric	-0.05259460Eh
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	-1760.68101477	Eh
Nuclear Repulsion	3005.86331843	Eh
Electronic Energy	-4766.54433319	Eh
One Electron Energy	-8389.98181709	Eh
Two Electron Energy	3623.43748389	Eh
Potential Energy	-3515.11587306	Eh
Kinetic Energy	1754.43485830	Eh
Virial Ratio	2.00356021
Dispersion correction	-0.025555331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.02609	12.99213	-1.03396
y	9.55336	-7.90769	1.64567
z	0.45801	0.66908	1.12710
μ [Debye]			5.71065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68101477	Eh
Final Single Point Energy	-1760.7065701
CPCM Dielectric	-0.0525946	Eh
Nuclear Repulsion	3005.86331843	Eh
Dispersion correction	-0.025555331	Eh

Report data

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