imazosulfuron_CONF194_water

Title:	imazosulfuron_CONF194_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427193
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClN6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazosulfuron_CONF194_water
Cl	0.673703	0.332179	2.532734
S	1.477781	1.694309	-0.488165
O	1.130123	2.753011	0.434836
O	2.189792	2.007047	-1.707619
O	0.910624	-0.725839	-2.021303
O	-3.688555	2.037580	1.210158
O	-5.536733	-1.951746	-0.278137
N	3.446580	-0.253927	-0.062896
N	2.837901	-1.070159	1.937447
N	0.013868	0.990766	-0.842719
N	-1.280415	-0.830816	-1.476075
N	-2.474376	0.636356	-0.126858
N	-3.406555	-1.391665	-0.891605
C	2.334906	0.452331	0.356481
C	3.716648	-1.162918	0.938155
C	2.011133	-0.104349	1.578056
C	4.195809	-0.190056	-1.199849
C	4.807351	-2.031086	0.804488
C	5.252161	-1.032328	-1.336980
C	5.568839	-1.963282	-0.326436
C	-0.053106	-0.217847	-1.484647
C	-2.436578	-0.502760	-0.796427
C	-3.602324	0.912888	0.520817
C	-4.524377	-1.102506	-0.239150
C	-4.692595	0.061947	0.501049
C	-2.563498	2.912878	1.248101
C	-5.389252	-3.175681	-0.995257
H	3.921222	0.536201	-1.944099
H	5.011817	-2.734381	1.598430
H	-0.830605	1.311293	-0.344134
H	5.844443	-0.973358	-2.237571
H	6.414735	-2.623750	-0.452558
H	-1.306985	-1.715268	-1.966430
H	-5.608118	0.284188	1.028990
H	-1.699669	2.438016	1.714612
H	-2.868152	3.757546	1.859038
H	-2.298421	3.273827	0.254276
H	-6.327858	-3.706364	-0.862834
H	-4.576919	-3.781354	-0.595265
H	-5.222346	-3.003119	-2.057787

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.700202
S2	C14	1.729335
S2	N10	1.662445
S2	O3	1.446944
S2	O4	1.446317
O5	C21	1.214426
O6	C26	1.425952
O6	C23	1.321953
O7	C27	1.426194
O7	C24	1.321966
N8	C14	1.382207
N8	C15	1.378878
N8	C17	1.363116
N9	C15	1.333936
N9	C16	1.321172
N10	C21	1.370147
N10	H30	1.031726
N11	C22	1.380672
N11	C21	1.371894
N11	H33	1.011637
N12	C23	1.329744
N12	C22	1.321869
N13	C24	1.326211
N13	C22	1.319116
C14	C16	1.380930
C15	C18	1.400434
C17	C19	1.357979
C17	H28	1.075526
C18	C20	1.365083
C18	H29	1.080173
C19	C20	1.410021
C19	H31	1.079509
C20	H32	1.080585
C23	C25	1.383178
C24	C25	1.390015
C25	H34	1.079951
C26	H35	1.090563
C26	H37	1.090063
C26	H36	1.086058
C27	H39	1.089366
C27	H40	1.089314
C27	H38	1.086343

Solvation input


CPCM Dielectric	-0.04102173Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2104.52477933	Eh
Nuclear Repulsion	2975.12378632	Eh
Electronic Energy	-5079.64856564	Eh
One Electron Energy	-8804.67938511	Eh
Two Electron Energy	3725.03081947	Eh
Potential Energy	-4202.58473033	Eh
Kinetic Energy	2098.05995100	Eh
Virial Ratio	2.00308134
Dispersion correction	-0.022589233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.64945	9.94494	-0.70451
y	-7.27911	5.34089	-1.93821
z	-7.36192	6.75379	-0.60813
μ [Debye]			5.46506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52477933	Eh
Final Single Point Energy	-2104.54736856
CPCM Dielectric	-0.04102173	Eh
Nuclear Repulsion	2975.12378632	Eh
Dispersion correction	-0.022589233	Eh

Report data

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