halosulfuron_CONF17_water

Title:	halosulfuron_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426658
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_CONF17_water
Cl	4.501568	2.270596	-0.944941
S	1.238718	-1.780809	0.937273
O	1.155991	-1.261845	2.284753
O	1.570372	-3.168214	0.718858
O	0.537704	1.376311	0.874904
O	2.354447	2.601080	1.324502
O	0.411516	-1.823848	-1.880027
O	-5.648980	1.234597	-1.493031
O	-3.571672	0.180767	2.521936
N	3.376403	-1.279524	-0.737280
N	-0.223547	-1.429046	0.260493
N	4.186057	-0.320140	-1.153311
N	-1.616967	-0.896753	-1.512341
N	-3.629475	0.164210	-1.510314
N	-2.580517	-0.363267	0.534902
C	2.397986	-0.791249	0.045910
C	2.593725	0.576789	0.156550
C	3.735826	0.791130	-0.620471
C	3.650804	-2.640433	-1.169769
C	1.833416	1.618766	0.859781
C	-0.420519	-1.417893	-1.094331
C	-2.650115	-0.339584	-0.785310
C	-4.635725	0.702384	-0.833992
C	-3.597534	0.177842	1.200018
C	-0.295573	2.347450	1.516502
C	-4.683682	0.740335	0.555256
C	-5.627939	1.235245	-2.919145
C	-2.472668	-0.427879	3.196624
H	-0.956012	-0.997343	0.847653
H	4.411218	-2.575915	-1.939422
H	4.028349	-3.239596	-0.346497
H	2.760653	-3.095687	-1.587753
H	-1.736477	-0.874985	-2.516958
H	-0.165855	3.333658	1.073425
H	-1.316788	2.021874	1.349539
H	-0.094157	2.396801	2.585702
H	-5.509482	1.181922	1.092972
H	-4.775086	1.789836	-3.308666
H	-6.545189	1.730963	-3.223811
H	-5.616625	0.223466	-3.322469
H	-1.535875	0.096004	3.002368
H	-2.369294	-1.480899	2.935132
H	-2.697139	-0.348202	4.256151

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	1.697192
S2	C16	1.765689
S2	N11	1.649238
S2	O3	1.446330
S2	O4	1.443119
O5	C25	1.431471
O5	C20	1.318288
O6	C20	1.205147
O7	C21	1.214249
O8	C27	1.426269
O8	C23	1.320708
O9	C28	1.425996
O9	C24	1.322174
N10	C19	1.454103
N10	C16	1.345027
N10	N12	1.322512
N11	C21	1.369113
N11	H29	1.033261
N12	C18	1.312078
N13	C22	1.380727
N13	C21	1.370331
N13	H33	1.011935
N14	C23	1.326492
N14	C22	1.318554
N15	C24	1.330226
N15	C22	1.322257
C16	C17	1.386392
C17	C20	1.469122
C17	C18	1.397891
C19	H31	1.085962
C19	H30	1.083862
C19	H32	1.083668
C23	C26	1.390593
C24	C26	1.382691
C25	H36	1.089125
C25	H34	1.088922
C25	H35	1.084784
C26	H37	1.079853
C27	H38	1.089337
C27	H40	1.089264
C27	H39	1.086234
C28	H41	1.090766
C28	H42	1.089915
C28	H43	1.085971

Solvation input


CPCM Dielectric	-0.04395281Eh
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	-2218.08160791	Eh
Nuclear Repulsion	3282.72657739	Eh
Electronic Energy	-5500.80818530	Eh
One Electron Energy	-9575.06219207	Eh
Two Electron Energy	4074.25400678	Eh
Potential Energy	-4429.32614139	Eh
Kinetic Energy	2211.24453348	Eh
Virial Ratio	2.00309196
Dispersion correction	-0.026988959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.78820	23.02016	-3.76804
y	-2.37542	2.57627	0.20085
z	1.80905	-2.57249	-0.76344
μ [Debye]			9.78553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08160791	Eh
Final Single Point Energy	-2218.10859687
CPCM Dielectric	-0.04395281	Eh
Nuclear Repulsion	3282.72657739	Eh
Dispersion correction	-0.026988959	Eh

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