halosulfuron_CONF21_octanol

Title:	halosulfuron_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426673
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_CONF21_octanol
Cl	4.236192	-2.245180	2.059072
S	1.470702	1.339964	-1.129818
O	1.893028	1.608196	-2.483712
O	1.437035	2.405222	-0.152830
O	0.558563	0.268817	1.762717
O	2.311990	0.019606	3.128727
O	0.436310	-1.139537	-2.334302
O	-3.431058	2.605473	0.884365
O	-5.976246	-1.152666	-0.090932
N	3.419006	-0.614785	-1.196763
N	-0.053087	0.712407	-1.120024
N	4.105338	-1.446183	-0.430966
N	-1.659010	-0.906750	-1.517968
N	-2.519220	0.869610	-0.287535
N	-3.813476	-1.031394	-0.804566
C	2.483866	0.044296	-0.488960
C	2.579820	-0.377761	0.828466
C	3.621935	-1.309320	0.780350
C	3.773205	-0.541855	-2.605808
C	1.821318	0.000666	2.030346
C	-0.368389	-0.483022	-1.709283
C	-2.704003	-0.320651	-0.834686
C	-3.560780	1.410230	0.339584
C	-4.839084	-0.489164	-0.162987
C	-0.273839	0.654515	2.858368
C	-4.779017	0.761997	0.441892
C	-2.222060	3.333898	0.688372
C	-6.064259	-2.438022	-0.701750
H	-0.785762	1.182879	-0.565921
H	4.508178	-1.320607	-2.778447
H	2.904412	-0.723191	-3.229715
H	4.212962	0.421784	-2.845578
H	-1.868797	-1.805232	-1.933755
H	-0.272405	-0.099503	3.644871
H	0.036445	1.613180	3.274055
H	-1.279156	0.736255	2.455581
H	-5.624834	1.200227	0.951159
H	-2.008368	3.486316	-0.370114
H	-1.369244	2.853556	1.170533
H	-2.381753	4.300683	1.158120
H	-7.075927	-2.784639	-0.508312
H	-5.354347	-3.140968	-0.265941
H	-5.902708	-2.384877	-1.778420

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	1.699493
S2	C16	1.765207
S2	N11	1.647986
S2	O4	1.445826
S2	O3	1.443377
O5	C25	1.429023
O5	C20	1.318363
O6	C20	1.203145
O7	C21	1.212106
O8	C27	1.425024
O8	C23	1.319932
O9	C28	1.425828
O9	C24	1.318546
N10	C19	1.454711
N10	C16	1.345310
N10	N12	1.322392
N11	C21	1.369559
N11	H29	1.032079
N12	C18	1.311372
N13	C22	1.379274
N13	C21	1.371805
N13	H33	1.012008
N14	C23	1.330562
N14	C22	1.322966
N15	C24	1.325711
N15	C22	1.317950
C16	C17	1.386705
C17	C20	1.470730
C17	C18	1.398614
C19	H32	1.086037
C19	H31	1.084870
C19	H30	1.084640
C23	C26	1.383754
C24	C26	1.391003
C25	H35	1.090005
C25	H34	1.089556
C25	H36	1.086085
C26	H37	1.080187
C27	H39	1.091102
C27	H38	1.090545
C27	H40	1.086664
C28	H43	1.090019
C28	H42	1.089971
C28	H41	1.086754

Solvation input


CPCM Dielectric	-0.03692191Eh
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	-2218.08392832	Eh
Nuclear Repulsion	3266.56090857	Eh
Electronic Energy	-5484.64483690	Eh
One Electron Energy	-9542.77766243	Eh
Two Electron Energy	4058.13282553	Eh
Potential Energy	-4429.32739718	Eh
Kinetic Energy	2211.24346885	Eh
Virial Ratio	2.00309349
Dispersion correction	-0.026440005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.56259	22.82375	-3.73883
y	6.05584	-6.29379	-0.23794
z	-3.94982	3.51969	-0.43013
μ [Debye]			9.58514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08392832	Eh
Final Single Point Energy	-2218.11036833
CPCM Dielectric	-0.03692191	Eh
Nuclear Repulsion	3266.56090857	Eh
Dispersion correction	-0.026440005	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License