imazosulfuron_CONF190_water

Title:	imazosulfuron_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427197
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_CONF190_water
Cl	0.347983	0.696171	-2.172644
S	1.487082	1.527322	0.924764
O	2.266585	1.543042	2.142896
O	1.131883	2.773935	0.280298
O	0.907282	-1.178332	1.872893
O	-3.692650	2.355295	-0.510154
O	-5.442479	-1.941918	-0.395785
N	3.389667	-0.290485	-0.042373
N	2.533287	-0.793265	-2.055204
N	0.017704	0.792251	1.187154
N	-1.264706	-1.145561	1.251896
N	-2.468541	0.638973	0.374387
N	-3.349649	-1.548670	0.437126
C	2.253309	0.476792	-0.216203
C	3.518772	-1.041452	-1.191026
C	1.778770	0.113675	-1.461298
C	4.275440	-0.391746	0.988475
C	4.594625	-1.929113	-1.316426
C	5.319446	-1.252502	0.873921
C	5.486613	-2.033131	-0.288405
C	-0.049322	-0.549532	1.469158
C	-2.409119	-0.650450	0.658109
C	-3.586968	1.075114	-0.198102
C	-4.459819	-1.098585	-0.132384
C	-4.648300	0.234108	-0.479931
C	-2.588699	3.222340	-0.258295
C	-5.276498	-3.323456	-0.082339
H	4.114438	0.225995	1.854121
H	4.686824	-2.509377	-2.222720
H	-0.826997	1.227014	0.784515
H	6.018570	-1.325770	1.693114
H	6.323409	-2.712815	-0.361611
H	-1.287703	-2.133299	1.469989
H	-5.556777	0.587284	-0.944877
H	-2.339038	3.263264	0.801941
H	-2.909180	4.207988	-0.582879
H	-1.710188	2.932786	-0.836395
H	-5.138405	-3.480692	0.986634
H	-4.438558	-3.760973	-0.623863
H	-6.196621	-3.806629	-0.398432

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	1.700725
S2	C14	1.729891
S2	N10	1.663806
S2	O4	1.447600
S2	O3	1.446277
O5	C21	1.213871
O6	C26	1.426151
O6	C23	1.321896
O7	C27	1.426340
O7	C24	1.321443
N8	C14	1.382114
N8	C15	1.378413
N8	C17	1.362900
N9	C15	1.334009
N9	C16	1.320818
N10	C21	1.372735
N10	H30	1.031822
N11	C22	1.381086
N11	C21	1.370989
N11	H33	1.011790
N12	C23	1.329978
N12	C22	1.321605
N13	C24	1.326422
N13	C22	1.319178
C14	C16	1.381051
C15	C18	1.400402
C17	C19	1.357929
C17	H28	1.075578
C18	C20	1.365024
C18	H29	1.080081
C19	C20	1.410081
C19	H31	1.079453
C20	H32	1.080536
C23	C25	1.383165
C24	C25	1.390102
C25	H34	1.079925
C26	H37	1.090790
C26	H35	1.090003
C26	H36	1.086078
C27	H39	1.089409
C27	H38	1.089264
C27	H40	1.086277

Solvation input


CPCM Dielectric	-0.04143523Eh
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	-2104.52332334	Eh
Nuclear Repulsion	2994.85248565	Eh
Electronic Energy	-5099.37580899	Eh
One Electron Energy	-8844.21586022	Eh
Two Electron Energy	3744.84005123	Eh
Potential Energy	-4202.58848461	Eh
Kinetic Energy	2098.06516127	Eh
Virial Ratio	2.00307815
Dispersion correction	-0.023107175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.48634	8.93479	-0.55155
y	-7.89056	5.98508	-1.90548
z	4.33265	-4.39970	-0.06705
μ [Debye]			5.04505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52332334	Eh
Final Single Point Energy	-2104.54643052
CPCM Dielectric	-0.04143523	Eh
Nuclear Repulsion	2994.85248565	Eh
Dispersion correction	-0.023107175	Eh

Report data

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