imazosulfuron_CONF193_water

Title:	imazosulfuron_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427194
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_CONF193_water
Cl	0.643436	1.102959	-2.303640
S	1.480202	1.487167	0.983041
O	2.213858	1.431932	2.228136
O	1.126665	2.768877	0.412118
O	0.918397	-1.270405	1.763280
O	-3.672859	2.292478	-0.572942
O	-5.507728	-1.962508	-0.307097
N	3.417114	-0.270305	-0.024239
N	2.786470	-0.441383	-2.171134
N	0.016717	0.715077	1.141987
N	-1.272555	-1.215633	1.211311
N	-2.464626	0.573875	0.329166
N	-3.388330	-1.592829	0.466304
C	2.313295	0.542491	-0.201633
C	3.668765	-0.840735	-1.253726
C	1.975138	0.381599	-1.531098
C	4.173162	-0.559556	1.072379
C	4.746772	-1.722930	-1.396774
C	5.217710	-1.417275	0.940776
C	5.514886	-2.007170	-0.304927
C	-0.047130	-0.629117	1.400963
C	-2.424639	-0.709661	0.642740
C	-3.586421	1.018842	-0.229303
C	-4.500925	-1.133890	-0.090645
C	-4.669343	0.192695	-0.469983
C	-2.556051	3.148400	-0.342833
C	-5.359719	-3.339343	0.033968
H	3.914230	-0.086537	2.002773
H	4.936787	-2.157374	-2.367139
H	-0.829139	1.162948	0.756972
H	5.814057	-1.639962	1.812458
H	6.351446	-2.685712	-0.390713
H	-1.297237	-2.204620	1.422794
H	-5.579971	0.552562	-0.925474
H	-1.680677	2.829743	-0.909835
H	-2.309545	3.214319	0.716918
H	-2.859936	4.129931	-0.694515
H	-5.197514	-3.475364	1.102458
H	-4.544201	-3.805133	-0.517990
H	-6.296291	-3.812058	-0.247850

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	1.700180
S2	C14	1.729135
S2	N10	1.662280
S2	O4	1.446970
S2	O3	1.446224
O5	C21	1.214400
O6	C26	1.425767
O6	C23	1.322009
O7	C27	1.426151
O7	C24	1.321783
N8	C14	1.382216
N8	C15	1.378534
N8	C17	1.363028
N9	C15	1.334003
N9	C16	1.321062
N10	C21	1.370402
N10	H30	1.031648
N11	C22	1.380789
N11	C21	1.371727
N11	H33	1.011647
N12	C23	1.329777
N12	C22	1.321890
N13	C24	1.326154
N13	C22	1.319021
C14	C16	1.381200
C15	C18	1.400296
C17	C19	1.357970
C17	H28	1.075372
C18	C20	1.364889
C18	H29	1.080026
C19	C20	1.409988
C19	H31	1.079374
C20	H32	1.080561
C23	C25	1.383172
C24	C25	1.389996
C25	H34	1.079917
C26	H35	1.090556
C26	H36	1.090038
C26	H37	1.086015
C27	H39	1.089352
C27	H38	1.089258
C27	H40	1.086300

Solvation input


CPCM Dielectric	-0.04100010Eh
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	-2104.52466002	Eh
Nuclear Repulsion	2978.21318764	Eh
Electronic Energy	-5082.73784766	Eh
One Electron Energy	-8810.83736080	Eh
Two Electron Energy	3728.09951314	Eh
Potential Energy	-4202.59002901	Eh
Kinetic Energy	2098.06536899	Eh
Virial Ratio	2.00307869
Dispersion correction	-0.022668768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.57459	9.85479	-0.71980
y	-9.35997	7.27977	-2.08020
z	4.75785	-4.76435	-0.00650
μ [Debye]			5.59506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52466002	Eh
Final Single Point Energy	-2104.54732878
CPCM Dielectric	-0.0410001	Eh
Nuclear Repulsion	2978.21318764	Eh
Dispersion correction	-0.022668768	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License