diclosulam_CONF68_water

Title:	diclosulam_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430424
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H10Cl2FN5O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
diclosulam_CONF68_water
Cl	-0.216704	-0.361147	2.111193
Cl	-4.695745	0.111194	-0.859341
S	-1.424327	-1.401382	-1.401283
F	5.546606	-1.139165	0.777451
O	2.627240	2.000003	-0.668619
O	-1.567694	-2.780891	-1.807884
O	-1.834440	-0.299543	-2.241554
N	1.998380	-0.144112	-0.593675
N	-2.212404	-1.251066	0.041201
N	0.761001	0.076569	-1.048801
N	1.074402	-2.126758	-0.597792
N	4.126132	0.418572	0.071982
C	0.285480	-1.137214	-1.013169
C	2.186702	-1.475570	-0.322177
C	2.971817	0.785991	-0.378649
C	-2.431966	0.019475	0.609477
C	3.437885	-1.883163	0.162075
C	-1.578338	0.556376	1.575629
C	-3.558551	0.763782	0.254149
C	4.333098	-0.873334	0.322795
C	3.551009	3.085967	-0.407048
C	-1.813658	1.794501	2.146484
C	-3.805528	2.007583	0.811290
C	-2.925758	2.518750	1.750390
C	3.507624	3.513475	1.037910
H	-2.060871	-2.025304	0.681872
H	3.652025	-2.916211	0.388774
H	4.552697	2.795785	-0.720802
H	3.203637	3.881326	-1.061637
H	-1.138503	2.189090	2.892566
H	-4.682866	2.568890	0.521732
H	-3.116326	3.488334	2.189305
H	2.498442	3.791949	1.339726
H	3.876609	2.742527	1.712738
H	4.144445	4.390308	1.155933

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	1.727057
Cl2	C19	1.720157
S3	N9	1.650582
S3	C13	1.773093
S3	O7	1.445094
S3	O6	1.445311
F4	C20	1.322868
O5	C15	1.294852
O5	C21	1.449512
N8	N10	1.336767
N8	C15	1.363418
N8	C14	1.371844
N9	H26	1.016300
N9	C16	1.409049
N10	C13	1.304093
N11	C14	1.318037
N11	C13	1.331966
N12	C15	1.292481
N12	C20	1.332202
C14	C17	1.402174
C16	C19	1.396225
C16	C18	1.396565
C17	C20	1.359041
C17	H27	1.079091
C18	C22	1.383548
C19	C23	1.385079
C21	C25	1.507498
C21	H28	1.089048
C21	H29	1.087083
C22	C24	1.384989
C22	H30	1.080821
C23	C24	1.384628
C23	H31	1.081033
C24	H32	1.081229
C25	H34	1.088992
C25	H33	1.089536
C25	H35	1.090095

Solvation input


CPCM Dielectric	-0.04537666Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2419.40471837	Eh
Nuclear Repulsion	2857.00885239	Eh
Electronic Energy	-5276.41357075	Eh
One Electron Energy	-9009.60925614	Eh
Two Electron Energy	3733.19568538	Eh
Potential Energy	-4832.40977685	Eh
Kinetic Energy	2413.00505849	Eh
Virial Ratio	2.00265215
Dispersion correction	-0.020336233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.55994	-9.68567	1.87427
y	20.98177	-18.12733	2.85444
z	6.14213	-3.15855	2.98358
μ [Debye]			11.52600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40471837	Eh
Final Single Point Energy	-2419.4250546
CPCM Dielectric	-0.04537666	Eh
Nuclear Repulsion	2857.00885239	Eh
Dispersion correction	-0.020336233	Eh

Report data

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