halosulfuron_CONF7_octanol

Title:	halosulfuron_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426668
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_CONF7_octanol
Cl	4.444073	2.324431	0.522756
S	1.013904	-1.553186	-1.489580
O	1.415104	-2.937428	-1.546146
O	0.646523	-0.858760	-2.700204
O	1.945609	2.935045	-1.063758
O	0.232973	1.501502	-1.004739
O	0.741890	-2.301789	1.328934
O	-5.283808	0.378932	2.930766
O	-3.932886	0.802478	-1.487961
N	3.434407	-1.189904	-0.206167
N	-0.276650	-1.378472	-0.476358
N	4.264651	-0.263626	0.244463
N	-1.320500	-1.420982	1.593391
N	-3.302045	-0.531290	2.259380
N	-2.613261	-0.302824	0.015705
C	2.309342	-0.644258	-0.695985
C	2.419203	0.733809	-0.564026
C	3.676367	0.889619	0.034388
C	3.852480	-2.578523	-0.110392
C	1.409591	1.743727	-0.902585
C	-0.218598	-1.743549	0.843473
C	-2.460983	-0.718769	1.260765
C	-4.403290	0.149429	1.974713
C	-3.725306	0.373109	-0.258566
C	1.058898	4.017595	-1.350527
C	-4.683029	0.641406	0.705150
C	-5.021067	-0.113700	4.241590
C	-2.961424	0.528198	-2.495171
H	-1.072180	-0.794215	-0.776738
H	4.038448	-2.996180	-1.095845
H	4.775622	-2.584943	0.458942
H	3.106123	-3.168373	0.410216
H	-1.260993	-1.699259	2.564349
H	0.343009	4.170568	-0.542987
H	1.687123	4.898368	-1.445684
H	0.522780	3.854857	-2.285422
H	-5.584878	1.193697	0.484442
H	-4.958495	-1.202011	4.258833
H	-5.864314	0.205267	4.848683
H	-4.103304	0.304995	4.654909
H	-3.370013	0.938289	-3.415029
H	-2.806445	-0.543327	-2.627672
H	-2.012241	1.018773	-2.281043

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	1.698988
S2	C16	1.770340
S2	N11	1.650053
S2	O4	1.443193
S2	O3	1.442320
O5	C25	1.428428
O5	C20	1.316256
O6	C20	1.205628
O7	C21	1.212370
O8	C27	1.424773
O8	C23	1.319856
O9	C28	1.425987
O9	C24	1.318658
N10	C19	1.453348
N10	C16	1.342916
N10	N12	1.323013
N11	C21	1.370622
N11	H29	1.031723
N12	C18	1.311558
N13	C22	1.380016
N13	C21	1.371355
N13	H33	1.011800
N14	C23	1.325577
N14	C22	1.319002
N15	C24	1.329945
N15	C22	1.321504
C16	C17	1.388723
C17	C20	1.467608
C17	C18	1.401013
C19	H30	1.086342
C19	H31	1.084608
C19	H32	1.084437
C23	C26	1.389995
C24	C26	1.384906
C25	H34	1.089963
C25	H36	1.089924
C25	H35	1.086040
C26	H37	1.080310
C27	H38	1.090245
C27	H40	1.090150
C27	H39	1.086907
C28	H42	1.090752
C28	H43	1.089708
C28	H41	1.086857

Solvation input


CPCM Dielectric	-0.03305631Eh
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	-2218.08604108	Eh
Nuclear Repulsion	3250.69982076	Eh
Electronic Energy	-5468.78586184	Eh
One Electron Energy	-9512.53216453	Eh
Two Electron Energy	4043.74630269	Eh
Potential Energy	-4429.34068101	Eh
Kinetic Energy	2211.25463993	Eh
Virial Ratio	2.00308938
Dispersion correction	-0.024908260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.68520	19.94915	-1.73605
y	0.36227	0.93190	1.29417
z	2.39033	-1.28878	1.10155
μ [Debye]			6.17513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08604108	Eh
Final Single Point Energy	-2218.11094934
CPCM Dielectric	-0.03305631	Eh
Nuclear Repulsion	3250.69982076	Eh
Dispersion correction	-0.024908260	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License