halosulfuron_CONF9_octanol

Title:	halosulfuron_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426666
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_CONF9_octanol
Cl	4.187034	2.333044	0.700267
S	1.035227	-1.655087	-1.561346
O	1.500772	-3.019573	-1.614940
O	0.662531	-0.968166	-2.775038
O	1.668719	2.883054	-0.829018
O	0.077847	1.330927	-1.037872
O	0.739583	-2.470575	1.235644
O	-4.926250	0.801373	2.982102
O	-3.878802	0.766696	-1.537971
N	3.421974	-1.189420	-0.250765
N	-0.282094	-1.549241	-0.571749
N	4.181624	-0.237427	0.267027
N	-1.282886	-1.507643	1.521598
N	-3.112189	-0.372353	2.247883
N	-2.574549	-0.377156	-0.048345
C	2.269744	-0.692932	-0.729440
C	2.285314	0.681058	-0.518158
C	3.519912	0.883925	0.113440
C	3.935567	-2.550525	-0.222078
C	1.222669	1.644771	-0.827184
C	-0.210514	-1.889208	0.757114
C	-2.371849	-0.716886	1.212193
C	-4.153695	0.405247	1.987732
C	-3.625262	0.399096	-0.297014
C	0.711135	3.920934	-1.049093
C	-4.474604	0.836563	0.705997
C	-4.596216	0.404810	4.310482
C	-3.016328	0.330996	-2.586963
H	-1.066723	-0.947731	-0.865119
H	4.093948	-2.926406	-1.228214
H	4.887824	-2.507317	0.294790
H	3.260127	-3.203787	0.320772
H	-1.201227	-1.753297	2.500035
H	-0.050603	3.929268	-0.269158
H	1.269965	4.851693	-1.015562
H	0.232514	3.821802	-2.023292
H	-5.325361	1.471114	0.505239
H	-3.611515	0.767115	4.606431
H	-4.631391	-0.678029	4.430360
H	-5.350399	0.860032	4.947131
H	-2.970979	-0.756753	-2.650111
H	-2.012496	0.739668	-2.475770
H	-3.454061	0.717613	-3.503678

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	1.699813
S2	C16	1.772524
S2	N11	1.651012
S2	O4	1.443541
S2	O3	1.442715
O5	C25	1.429194
O5	C20	1.316172
O6	C20	1.205614
O7	C21	1.212297
O8	C27	1.425054
O8	C23	1.320049
O9	C28	1.426212
O9	C24	1.318858
N10	C19	1.455063
N10	C16	1.342857
N10	N12	1.323430
N11	C21	1.373528
N11	H29	1.031272
N12	C18	1.311061
N13	C22	1.380894
N13	C21	1.371134
N13	H33	1.012103
N14	C23	1.325547
N14	C22	1.318886
N15	C24	1.329812
N15	C22	1.321159
C16	C17	1.390227
C17	C20	1.467465
C17	C18	1.401536
C19	H30	1.085671
C19	H32	1.085199
C19	H31	1.084349
C23	C26	1.389914
C24	C26	1.385204
C25	H34	1.090235
C25	H36	1.089940
C25	H35	1.086153
C26	H37	1.080160
C27	H38	1.090177
C27	H39	1.090022
C27	H40	1.086895
C28	H41	1.090524
C28	H42	1.089521
C28	H43	1.086945

Solvation input


CPCM Dielectric	-0.03298422Eh
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	-2218.08483897	Eh
Nuclear Repulsion	3273.65574962	Eh
Electronic Energy	-5491.74058859	Eh
One Electron Energy	-9558.37714337	Eh
Two Electron Energy	4066.63655478	Eh
Potential Energy	-4429.32472778	Eh
Kinetic Energy	2211.23988881	Eh
Virial Ratio	2.00309553
Dispersion correction	-0.025312809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.71021	19.03939	-1.67082
y	1.17212	0.29483	1.46696
z	2.42866	-1.23425	1.19441
μ [Debye]			6.41532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08483897	Eh
Final Single Point Energy	-2218.11015178
CPCM Dielectric	-0.03298422	Eh
Nuclear Repulsion	3273.65574962	Eh
Dispersion correction	-0.025312809	Eh

Report data

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