halosulfuron_CONF10_water

Title:	halosulfuron_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426664
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15ClN6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
halosulfuron_CONF10_water
Cl	4.315163	2.308553	0.568638
S	1.018767	-1.631387	-1.555549
O	1.455702	-3.006279	-1.620807
O	0.643352	-0.947286	-2.771189
O	1.729632	2.895440	-0.804506
O	0.128614	1.354652	-1.039746
O	0.794545	-2.339320	1.262200
O	-4.991170	0.767030	2.980121
O	-3.936072	0.684855	-1.538233
N	3.443721	-1.207938	-0.305648
N	-0.284329	-1.505216	-0.551138
N	4.241030	-0.265901	0.173539
N	-1.238264	-1.403383	1.563896
N	-3.113290	-0.331334	2.275819
N	-2.582917	-0.366602	-0.023117
C	2.285070	-0.692532	-0.747728
C	2.334432	0.682523	-0.549582
C	3.595201	0.866930	0.032603
C	3.919507	-2.582837	-0.263112
C	1.276818	1.660041	-0.827291
C	-0.178990	-1.790132	0.787379
C	-2.361246	-0.664520	1.244359
C	-4.193042	0.386635	1.997317
C	-3.668436	0.354811	-0.286813
C	0.779880	3.944481	-1.014035
C	-4.536256	0.772048	0.706955
C	-4.663092	0.407221	4.320678
C	-3.042791	0.269952	-2.570941
H	-1.081619	-0.919078	-0.845305
H	3.207699	-3.218327	0.250980
H	4.107370	-2.959275	-1.263805
H	4.850628	-2.570532	0.291252
H	-1.128268	-1.613877	2.547373
H	0.009943	3.940235	-0.243406
H	1.343909	4.869977	-0.954480
H	0.314879	3.867050	-1.996019
H	-5.417520	1.359034	0.494425
H	-5.439768	0.848389	4.938960
H	-3.695916	0.808785	4.620694
H	-4.665234	-0.673321	4.459567
H	-2.950401	-0.815343	-2.614358
H	-2.059259	0.724234	-2.453435
H	-3.484181	0.622480	-3.498737

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	C18	1.698221
S2	C16	1.771312
S2	N11	1.650097
S2	O4	1.444545
S2	O3	1.444126
O5	C25	1.430531
O5	C20	1.315967
O6	C20	1.206968
O7	C21	1.214427
O8	C27	1.426251
O8	C23	1.321973
O9	C28	1.427088
O9	C24	1.321594
N10	C19	1.455517
N10	C16	1.342963
N10	N12	1.323917
N11	C21	1.372553
N11	H29	1.032358
N12	C18	1.311588
N13	C22	1.381706
N13	C21	1.369166
N13	H33	1.011748
N14	C23	1.326238
N14	C22	1.319277
N15	C24	1.329783
N15	C22	1.320753
C16	C17	1.390135
C17	C20	1.466701
C17	C18	1.400887
C19	H31	1.085534
C19	H30	1.083886
C19	H32	1.083724
C23	C26	1.389739
C24	C26	1.383753
C25	H34	1.089353
C25	H36	1.089272
C25	H35	1.085458
C26	H37	1.079976
C27	H40	1.089434
C27	H39	1.089354
C27	H38	1.086337
C28	H41	1.090085
C28	H42	1.089732
C28	H43	1.086235

Solvation input


CPCM Dielectric	-0.03986893Eh
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	-2218.08276926	Eh
Nuclear Repulsion	3269.14427035	Eh
Electronic Energy	-5487.22703961	Eh
One Electron Energy	-9549.48806694	Eh
Two Electron Energy	4062.26102733	Eh
Potential Energy	-4429.31355547	Eh
Kinetic Energy	2211.23078622	Eh
Virial Ratio	2.00309872
Dispersion correction	-0.025207624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.19884	19.43731	-1.76153
y	1.01734	0.50441	1.52176
z	2.88495	-1.54376	1.34119
μ [Debye]			6.82866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08276926	Eh
Final Single Point Energy	-2218.10797688
CPCM Dielectric	-0.03986893	Eh
Nuclear Repulsion	3269.14427035	Eh
Dispersion correction	-0.025207624	Eh

Report data

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