imazosulfuron_CONF207_water

Title:	imazosulfuron_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427185
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_CONF207_water
Cl	1.314293	1.191140	-2.667511
S	1.497970	1.394819	0.750877
O	2.058028	1.350029	2.085931
O	1.214279	2.673818	0.135539
O	0.886912	-1.376051	1.384342
O	-3.727884	2.407913	-0.228895
O	-5.790210	-1.796328	0.227958
N	3.516972	-0.405055	0.049952
N	3.312316	-0.468424	-2.183228
N	0.032603	0.611415	0.716822
N	-1.322575	-1.263146	0.934027
N	-2.570908	0.596871	0.319588
N	-3.548099	-1.539274	0.578397
C	2.501012	0.465727	-0.301538
C	3.978810	-0.944135	-1.130226
C	2.425275	0.370780	-1.678444
C	4.033280	-0.767299	1.257498
C	5.024048	-1.875529	-1.101217
C	5.046072	-1.671620	1.293634
C	5.552501	-2.235315	0.104988
C	-0.072427	-0.712210	1.041723
C	-2.530161	-0.690835	0.590023
C	-3.767383	1.108730	0.016988
C	-4.722421	-1.020514	0.268956
C	-4.908245	0.331812	-0.023180
C	-4.944235	3.080160	-0.536888
C	-5.647750	-3.188793	0.504941
H	3.622057	-0.312164	2.140480
H	5.380330	-2.286061	-2.034367
H	-0.819877	1.121777	0.445185
H	5.453473	-1.949992	2.253761
H	6.359434	-2.952269	0.152803
H	-1.361088	-2.249575	1.153964
H	-5.886819	0.717174	-0.264895
H	-4.681919	4.122597	-0.691509
H	-5.657131	3.010686	0.285948
H	-5.397560	2.689148	-1.448789
H	-6.644980	-3.608423	0.409696
H	-5.279900	-3.362837	1.515302
H	-4.984500	-3.674407	-0.209924

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	1.698683
S2	C14	1.725364
S2	N10	1.661981
S2	O3	1.448461
S2	O4	1.447398
O5	C21	1.215896
O6	C26	1.423477
O6	C23	1.322836
O7	C27	1.426875
O7	C24	1.320508
N8	C14	1.383467
N8	C15	1.377215
N8	C17	1.362337
N9	C15	1.333915
N9	C16	1.321330
N10	C21	1.366958
N10	H30	1.030038
N11	C22	1.379907
N11	C21	1.370401
N11	H33	1.011384
N12	C23	1.336083
N12	C22	1.316428
N13	C22	1.325210
N13	C24	1.320567
C14	C16	1.382252
C15	C18	1.400307
C17	C19	1.358253
C17	H28	1.075132
C18	C20	1.365152
C18	H29	1.079927
C19	C20	1.409646
C19	H31	1.079495
C20	H32	1.080486
C23	C25	1.380862
C24	C25	1.395944
C25	H34	1.079137
C26	H36	1.090920
C26	H37	1.090852
C26	H35	1.085998
C27	H40	1.089382
C27	H39	1.089236
C27	H38	1.086107

Solvation input


CPCM Dielectric	-0.04729614Eh
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	-2104.52605248	Eh
Nuclear Repulsion	2911.05510840	Eh
Electronic Energy	-5015.58116087	Eh
One Electron Energy	-8677.59421099	Eh
Two Electron Energy	3662.01305012	Eh
Potential Energy	-4202.57734881	Eh
Kinetic Energy	2098.05129633	Eh
Virial Ratio	2.00308608
Dispersion correction	-0.020242781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.67331	18.00037	-2.67295
y	-9.86912	7.66109	-2.20803
z	7.08140	-6.78874	0.29266
μ [Debye]			8.84374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52605248	Eh
Final Single Point Energy	-2104.54629526
CPCM Dielectric	-0.04729614	Eh
Nuclear Repulsion	2911.0551084	Eh
Dispersion correction	-0.020242781	Eh

Report data

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