halosulfuron_CONF15_octanol

Title:	halosulfuron_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426680
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_octanol
Cl	4.081259	2.473272	-0.985641
S	1.303253	-1.961050	0.924766
O	1.213299	-1.605773	2.320286
O	1.712287	-3.293197	0.550671
O	1.799972	2.689708	0.904848
O	0.400660	1.017446	1.383221
O	0.453981	-2.031715	-1.866934
O	-5.352768	1.439615	-1.614403
O	-3.472822	0.273385	2.464864
N	3.403311	-1.177936	-0.681418
N	-0.177887	-1.626605	0.275603
N	4.075728	-0.125881	-1.120282
N	-1.557225	-1.071679	-1.508223
N	-3.459923	0.167395	-1.560077
N	-2.501010	-0.415801	0.513906
C	2.380551	-0.813812	0.107709
C	2.387484	0.575078	0.190036
C	3.484631	0.926759	-0.609909
C	3.851816	-2.490824	-1.119637
C	1.421953	1.428501	0.891242
C	-0.371885	-1.613878	-1.083994
C	-2.547204	-0.413565	-0.806293
C	-4.415048	0.825072	-0.918209
C	-3.466513	0.244782	1.146311
C	0.916733	3.629353	1.519532
C	-4.477404	0.905602	0.468021
C	-5.298177	1.388236	-3.037661
C	-2.461595	-0.431001	3.182266
H	-0.876667	-1.144637	0.860743
H	3.051515	-3.018331	-1.627587
H	4.666774	-2.319299	-1.814354
H	4.215417	-3.077328	-0.281167
H	-1.665828	-1.052824	-2.514260
H	0.801618	3.428140	2.584514
H	1.380049	4.602589	1.385599
H	-0.063022	3.628127	1.041744
H	-5.260111	1.444253	0.981911
H	-6.146304	1.973184	-3.383813
H	-5.391083	0.367432	-3.408800
H	-4.378195	1.828183	-3.423066
H	-1.469576	-0.023448	2.986629
H	-2.476042	-1.498248	2.957298
H	-2.697236	-0.290246	4.233961

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	1.699659
S2	C16	1.773220
S2	N11	1.651376
S2	O4	1.442869
S2	O3	1.442841
O5	C25	1.428594
O5	C20	1.316711
O6	C20	1.205840
O7	C21	1.212286
O8	C27	1.425231
O8	C23	1.319723
O9	C28	1.425975
O9	C24	1.318878
N10	C19	1.454946
N10	C16	1.342142
N10	N12	1.323467
N11	C21	1.373427
N11	H29	1.031007
N12	C18	1.310697
N13	C22	1.380535
N13	C21	1.370759
N13	H33	1.012058
N14	C23	1.325442
N14	C22	1.318621
N15	C24	1.329850
N15	C22	1.321009
C16	C17	1.391345
C17	C20	1.467062
C17	C18	1.402613
C19	H32	1.085921
C19	H30	1.084785
C19	H31	1.084532
C23	C26	1.389967
C24	C26	1.385157
C25	H36	1.090047
C25	H34	1.089920
C25	H35	1.086180
C26	H37	1.080212
C27	H40	1.090164
C27	H39	1.090145
C27	H38	1.086878
C28	H42	1.090796
C28	H41	1.090172
C28	H43	1.086923

Solvation input


CPCM Dielectric	-0.03344196Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.08433057	Eh
Nuclear Repulsion	3276.08542176	Eh
Electronic Energy	-5494.16975233	Eh
One Electron Energy	-9563.20261471	Eh
Two Electron Energy	4069.03286238	Eh
Potential Energy	-4429.33057977	Eh
Kinetic Energy	2211.24624920	Eh
Virial Ratio	2.00309241
Dispersion correction	-0.025266311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.21492	19.26852	-1.94640
y	1.35836	0.30981	1.66817
z	1.77334	-2.34851	-0.57517
μ [Debye]			6.67776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08433057	Eh
Final Single Point Energy	-2218.10959688
CPCM Dielectric	-0.03344196	Eh
Nuclear Repulsion	3276.08542176	Eh
Dispersion correction	-0.025266311	Eh

Report data

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