imazosulfuron_CONF202_water

Title:	imazosulfuron_CONF202_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427187
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_CONF202_water
Cl	2.910642	0.083932	-3.550672
S	1.101855	1.422633	-0.822338
O	1.217160	2.396375	0.249682
O	0.861830	1.862560	-2.176463
O	0.055943	-1.071157	-1.987370
O	-3.122869	1.830168	2.572481
O	-6.009852	-1.458666	1.026710
N	3.132353	-0.055298	0.290953
N	4.236637	-0.852547	-1.485238
N	-0.132573	0.438092	-0.302933
N	-1.801946	-1.131537	-0.703271
N	-2.435542	0.365014	0.957331
N	-3.898577	-1.306620	0.161356
C	2.496090	0.419716	-0.842889
C	4.187459	-0.817714	-0.153967
C	3.216005	-0.116314	-1.896071
C	2.873447	0.117810	1.617885
C	5.036758	-1.427994	0.777695
C	3.687685	-0.476045	2.528121
C	4.786238	-1.255399	2.108797
C	-0.584076	-0.611207	-1.066161
C	-2.748101	-0.660206	0.183600
C	-3.381018	0.799956	1.785210
C	-4.829339	-0.864697	0.996305
C	-4.631381	0.211523	1.853515
C	-1.838297	2.445877	2.505670
C	-6.259707	-2.556508	0.151082
H	2.031234	0.727011	1.899650
H	5.866750	-2.017847	0.417157
H	-0.765149	0.796240	0.428630
H	3.478687	-0.335284	3.577768
H	5.428246	-1.715717	2.846182
H	-2.094172	-1.923869	-1.260248
H	-5.399852	0.564481	2.525464
H	-1.858698	3.248006	3.237911
H	-1.647497	2.873808	1.520727
H	-1.042739	1.748368	2.770325
H	-5.594878	-3.395005	0.356220
H	-6.165575	-2.267719	-0.895271
H	-7.284928	-2.857784	0.347212

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	1.694417
S2	C14	1.717602
S2	N10	1.662202
S2	O3	1.452823
S2	O4	1.443884
O5	C21	1.212355
O6	C26	1.426074
O6	C23	1.322034
O7	C27	1.426327
O7	C24	1.321868
N8	C14	1.384221
N8	C15	1.375675
N8	C17	1.362992
N9	C15	1.332634
N9	C16	1.323825
N10	C21	1.373827
N10	H30	1.031313
N11	C22	1.379820
N11	C21	1.373186
N11	H33	1.011637
N12	C23	1.329843
N12	C22	1.321903
N13	C24	1.326180
N13	C22	1.319826
C14	C16	1.383762
C15	C18	1.400623
C17	C19	1.358005
C17	H28	1.076959
C18	C20	1.365424
C18	H29	1.080186
C19	C20	1.410689
C19	H31	1.079469
C20	H32	1.080650
C23	C25	1.383592
C24	C25	1.390052
C25	H34	1.080112
C26	H36	1.090707
C26	H37	1.090630
C26	H35	1.086280
C27	H38	1.089567
C27	H39	1.089548
C27	H40	1.086422

Solvation input


CPCM Dielectric	-0.04918639Eh
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	-2104.52432411	Eh
Nuclear Repulsion	2921.36332758	Eh
Electronic Energy	-5025.88765169	Eh
One Electron Energy	-8696.91498405	Eh
Two Electron Energy	3671.02733236	Eh
Potential Energy	-4202.57544493	Eh
Kinetic Energy	2098.05112082	Eh
Virial Ratio	2.00308534
Dispersion correction	-0.021268782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.77306	17.25909	-1.51398
y	-4.59473	3.08818	-1.50655
z	22.18875	-17.90713	4.28162
μ [Debye]			12.16193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52432411	Eh
Final Single Point Energy	-2104.54559289
CPCM Dielectric	-0.04918639	Eh
Nuclear Repulsion	2921.36332758	Eh
Dispersion correction	-0.021268782	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License