halosulfuron_CONF15_water

Title:	halosulfuron_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426659
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_CONF15_water
Cl	3.986374	2.493318	-1.069632
S	1.314748	-1.947983	0.950198
O	1.230337	-1.540745	2.333282
O	1.758471	-3.284827	0.634865
O	1.733158	2.693037	0.863056
O	0.305837	1.021514	1.260458
O	0.462697	-2.090068	-1.829528
O	-5.259553	1.520621	-1.589931
O	-3.446161	0.245750	2.486966
N	3.391431	-1.164927	-0.689206
N	-0.185032	-1.688997	0.308340
N	4.044329	-0.108772	-1.148516
N	-1.553697	-1.134641	-1.485331
N	-3.410099	0.177348	-1.543494
N	-2.500124	-0.476248	0.532986
C	2.353834	-0.803669	0.082226
C	2.332742	0.585779	0.135172
C	3.427269	0.942403	-0.664257
C	3.858221	-2.480779	-1.098192
C	1.348334	1.434922	0.814125
C	-0.370607	-1.670289	-1.052282
C	-2.528531	-0.446854	-0.786956
C	-4.344757	0.862561	-0.898806
C	-3.435693	0.225434	1.165645
C	0.833097	3.628246	1.462597
C	-4.411665	0.934368	0.487262
C	-5.215822	1.480268	-3.014624
C	-2.463762	-0.502485	3.201124
H	-0.889480	-1.197853	0.881981
H	3.058254	-3.039130	-1.570907
H	4.652023	-2.317915	-1.817745
H	4.254543	-3.033347	-0.252149
H	-1.650002	-1.106248	-2.492297
H	0.661980	3.395247	2.512926
H	1.316309	4.597006	1.383030
H	-0.119839	3.655615	0.935294
H	-5.173520	1.502171	1.000447
H	-6.038431	2.105905	-3.349228
H	-5.358854	0.468737	-3.393193
H	-4.280397	1.882370	-3.401870
H	-1.456318	-0.137614	3.001524
H	-2.524953	-1.566958	2.974906
H	-2.688377	-0.352583	4.253213

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	1.697723
S2	C16	1.772718
S2	N11	1.651786
S2	O3	1.444261
S2	O4	1.443425
O5	C25	1.429747
O5	C20	1.316563
O6	C20	1.207029
O7	C21	1.214381
O8	C27	1.425935
O8	C23	1.321949
O9	C28	1.426529
O9	C24	1.321519
N10	C19	1.454864
N10	C16	1.342469
N10	N12	1.323898
N11	C21	1.373346
N11	H29	1.032731
N12	C18	1.311579
N13	C22	1.382418
N13	C21	1.368997
N13	H33	1.011959
N14	C23	1.326169
N14	C22	1.318765
N15	C24	1.329626
N15	C22	1.320575
C16	C17	1.390616
C17	C20	1.466656
C17	C18	1.401519
C19	H32	1.085445
C19	H30	1.084049
C19	H31	1.083699
C23	C26	1.389539
C24	C26	1.383948
C25	H36	1.089442
C25	H34	1.089385
C25	H35	1.085505
C26	H37	1.079899
C27	H39	1.089480
C27	H40	1.089342
C27	H38	1.086309
C28	H42	1.089964
C28	H41	1.089915
C28	H43	1.086192

Solvation input


CPCM Dielectric	-0.03979810Eh
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	-2218.08174944	Eh
Nuclear Repulsion	3285.10106475	Eh
Electronic Energy	-5503.18281419	Eh
One Electron Energy	-9581.36965693	Eh
Two Electron Energy	4078.18684274	Eh
Potential Energy	-4429.32073308	Eh
Kinetic Energy	2211.23898363	Eh
Virial Ratio	2.00309454
Dispersion correction	-0.025487088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.94170	18.92574	-2.01596
y	1.31913	0.45185	1.77098
z	2.03185	-2.66475	-0.63289
μ [Debye]			7.00773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08174944	Eh
Final Single Point Energy	-2218.10723653
CPCM Dielectric	-0.0397981	Eh
Nuclear Repulsion	3285.10106475	Eh
Dispersion correction	-0.025487088	Eh

Report data

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