halosulfuron_CONF5_water

Title:	halosulfuron_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426650
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_CONF5_water
Cl	4.441832	2.323165	0.503557
S	1.018830	-1.565954	-1.491280
O	1.418222	-2.952714	-1.542545
O	0.659438	-0.881268	-2.711472
O	1.922706	2.932490	-1.019894
O	0.228221	1.474681	-1.025016
O	0.749092	-2.297184	1.319983
O	-5.263549	0.417275	2.936253
O	-3.942014	0.781106	-1.496264
N	3.447288	-1.194368	-0.228111
N	-0.279954	-1.393966	-0.489002
N	4.276335	-0.264257	0.219212
N	-1.308447	-1.409467	1.592242
N	-3.284671	-0.511103	2.265538
N	-2.613135	-0.312829	0.011454
C	2.312073	-0.653367	-0.700511
C	2.415056	0.725005	-0.563685
C	3.677187	0.885793	0.020555
C	3.871723	-2.583510	-0.133763
C	1.400026	1.731472	-0.894007
C	-0.215546	-1.739947	0.836527
C	-2.453457	-0.711655	1.260866
C	-4.386575	0.168533	1.978791
C	-3.726080	0.362274	-0.261776
C	1.025191	4.011421	-1.297139
C	-4.675106	0.643503	0.705256
C	-5.000264	-0.049090	4.258094
C	-2.970088	0.506173	-2.504244
H	-1.069460	-0.800800	-0.788410
H	4.044989	-3.003564	-1.119456
H	4.802820	-2.585487	0.421284
H	3.136321	-3.172751	0.402003
H	-1.235310	-1.677958	2.564846
H	0.505871	3.860827	-2.242590
H	0.297600	4.135779	-0.496059
H	1.643933	4.900625	-1.363649
H	-5.577544	1.194162	0.484781
H	-4.942718	-1.136208	4.297740
H	-5.841371	0.285896	4.858388
H	-4.081780	0.376487	4.660351
H	-2.811672	-0.564848	-2.631636
H	-2.023503	1.001390	-2.291370
H	-3.380693	0.911291	-3.424677

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	1.698238
S2	C16	1.769352
S2	N11	1.649540
S2	O4	1.444585
S2	O3	1.444038
O5	C25	1.430556
O5	C20	1.315859
O6	C20	1.206744
O7	C21	1.214401
O8	C27	1.426211
O8	C23	1.322002
O9	C28	1.426973
O9	C24	1.321366
N10	C19	1.455597
N10	C16	1.343338
N10	N12	1.323829
N11	C21	1.371451
N11	H29	1.031897
N12	C18	1.311891
N13	C22	1.381231
N13	C21	1.369217
N13	H33	1.011630
N14	C23	1.326017
N14	C22	1.319281
N15	C24	1.330062
N15	C22	1.321208
C16	C17	1.388969
C17	C20	1.467097
C17	C18	1.400059
C19	H30	1.085383
C19	H32	1.084005
C19	H31	1.083985
C23	C26	1.389510
C24	C26	1.383796
C25	H35	1.089304
C25	H34	1.089151
C25	H36	1.085334
C26	H37	1.079921
C27	H38	1.089362
C27	H40	1.089284
C27	H39	1.086292
C28	H41	1.090142
C28	H42	1.089302
C28	H43	1.086238

Solvation input


CPCM Dielectric	-0.03971141Eh
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	-2218.08363362	Eh
Nuclear Repulsion	3251.09934690	Eh
Electronic Energy	-5469.18298052	Eh
One Electron Energy	-9513.43637343	Eh
Two Electron Energy	4044.25339292	Eh
Potential Energy	-4429.31401425	Eh
Kinetic Energy	2211.23038063	Eh
Virial Ratio	2.00309929
Dispersion correction	-0.024886075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.69150	19.92147	-1.77004
y	0.50818	0.91474	1.42291
z	2.56267	-1.34710	1.21557
μ [Debye]			6.54745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08363362	Eh
Final Single Point Energy	-2218.1085197
CPCM Dielectric	-0.03971141	Eh
Nuclear Repulsion	3251.0993469	Eh
Dispersion correction	-0.024886075	Eh

Report data

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