halosulfuron_CONF19_octanol

Title:	halosulfuron_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426676
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_CONF19_octanol
Cl	4.577388	2.238552	-1.012229
S	1.234465	-1.714372	0.957413
O	1.150651	-1.173059	2.294914
O	1.546069	-3.108473	0.756816
O	0.629075	1.439752	0.935278
O	2.472595	2.656651	1.279989
O	0.386776	-1.841979	-1.863856
O	-5.733329	1.088557	-1.528840
O	-3.586197	0.266316	2.504187
N	3.361244	-1.277842	-0.746974
N	-0.216194	-1.343978	0.265084
N	4.185875	-0.343147	-1.187316
N	-1.651503	-0.932504	-1.503866
N	-3.691604	0.071811	-1.518159
N	-2.597519	-0.322614	0.531449
C	2.413214	-0.758992	0.053556
C	2.645089	0.605300	0.147243
C	3.777005	0.783650	-0.655340
C	3.606674	-2.648676	-1.162708
C	1.925586	1.671133	0.858664
C	-0.436294	-1.413284	-1.084104
C	-2.687532	-0.370226	-0.787341
C	-4.702672	0.616132	-0.855463
C	-3.625030	0.211252	1.185938
C	-0.165641	2.425121	1.598200
C	-4.735507	0.714629	0.531705
C	-5.720554	1.011747	-2.952049
C	-2.495500	-0.337437	3.194826
H	-0.951776	-0.912791	0.847079
H	3.985135	-3.241601	-0.334544
H	2.703521	-3.096696	-1.560881
H	4.358574	-2.605633	-1.943065
H	-1.790076	-0.958623	-2.506080
H	0.089026	2.496115	2.655394
H	-0.056222	3.403754	1.131743
H	-1.196358	2.101903	1.490424
H	-5.569126	1.152231	1.061220
H	-5.681254	-0.020376	-3.300206
H	-4.884846	1.566952	-3.378261
H	-6.653530	1.464239	-3.277575
H	-1.549644	0.166000	2.990042
H	-2.405497	-1.398773	2.960967
H	-2.720021	-0.227672	4.252328

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	1.698447
S2	C16	1.766114
S2	N11	1.649522
S2	O3	1.445321
S2	O4	1.442516
O5	C25	1.428983
O5	C20	1.319222
O6	C20	1.203320
O7	C21	1.212121
O8	C27	1.425337
O8	C23	1.318664
O9	C28	1.425174
O9	C24	1.319970
N10	C19	1.453360
N10	C16	1.344922
N10	N12	1.321958
N11	C21	1.368779
N11	H29	1.032338
N12	C18	1.311428
N13	C22	1.379464
N13	C21	1.372619
N13	H33	1.012086
N14	C23	1.325786
N14	C22	1.318200
N15	C24	1.330093
N15	C22	1.322716
C16	C17	1.387024
C17	C20	1.469627
C17	C18	1.398993
C19	H30	1.086576
C19	H32	1.084511
C19	H31	1.083951
C23	C26	1.391048
C24	C26	1.383679
C25	H34	1.089750
C25	H35	1.089623
C25	H36	1.085570
C26	H37	1.080186
C27	H39	1.090100
C27	H38	1.089970
C27	H40	1.086812
C28	H41	1.090884
C28	H42	1.090516
C28	H43	1.086632

Solvation input


CPCM Dielectric	-0.03669288Eh
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	-2218.08371545	Eh
Nuclear Repulsion	3271.87628819	Eh
Electronic Energy	-5489.96000364	Eh
One Electron Energy	-9553.39103222	Eh
Two Electron Energy	4063.43102858	Eh
Potential Energy	-4429.33970084	Eh
Kinetic Energy	2211.25598538	Eh
Virial Ratio	2.00308772
Dispersion correction	-0.026573937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.11656	23.43613	-3.68044
y	-2.66612	2.76792	0.10179
z	2.14103	-2.80088	-0.65986
μ [Debye]			9.50762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08371545	Eh
Final Single Point Energy	-2218.11028939
CPCM Dielectric	-0.03669288	Eh
Nuclear Repulsion	3271.87628819	Eh
Dispersion correction	-0.026573937	Eh

Report data

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