diclosulam_CONF7_water

Title:	diclosulam_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430422
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_CONF7_water
Cl	-0.873832	1.933088	0.910882
Cl	-4.845542	-1.260605	-0.805586
S	-1.038759	-1.342454	-0.427008
F	5.246119	1.738534	-2.513754
O	4.000547	-0.540299	1.191868
O	-1.181844	-1.602723	0.988416
O	-1.143046	-2.400423	-1.411266
N	2.504532	-0.154714	-0.424418
N	-2.091064	-0.145283	-0.836275
N	1.489257	-0.765941	0.199196
N	0.838169	0.024218	-1.827510
N	4.656649	0.620370	-0.681763
C	0.552904	-0.608266	-0.690941
C	2.107067	0.325518	-1.645030
C	3.780504	-0.007576	0.032528
C	-2.956645	0.423835	0.113755
C	3.049037	1.007703	-2.428210
C	-2.520949	1.432727	0.970711
C	-4.290302	0.024631	0.201349
C	4.281625	1.106211	-1.865528
C	5.328938	-0.455318	1.764495
C	-3.382103	2.038259	1.869035
C	-5.172337	0.634053	1.076315
C	-4.708164	1.639599	1.908307
C	5.302474	-1.208098	3.066823
H	-2.413137	-0.184581	-1.799069
H	2.797192	1.415617	-3.395084
H	6.043789	-0.891568	1.066514
H	5.579981	0.595130	1.912974
H	-3.024409	2.818667	2.525748
H	-6.205667	0.319732	1.117377
H	-5.388913	2.117949	2.598503
H	4.590075	-0.776144	3.769205
H	5.060477	-2.260227	2.919473
H	6.292158	-1.153709	3.519043

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	1.722479
Cl2	C19	1.724541
S3	C13	1.772592
S3	O6	1.446250
S3	N9	1.645620
S3	O7	1.448771
F4	C20	1.322981
O5	C21	1.449050
O5	C15	1.294713
N8	C14	1.370582
N8	C15	1.363288
N8	N10	1.339133
N9	H26	1.015996
N9	C16	1.405590
N10	C13	1.301523
N11	C14	1.316884
N11	C13	1.331616
N12	C15	1.293119
N12	C20	1.333411
C14	C17	1.402161
C16	C18	1.393581
C16	C19	1.394875
C17	C20	1.358524
C17	H27	1.079196
C18	C22	1.383922
C19	C23	1.383816
C21	H28	1.090185
C21	C25	1.504472
C21	H29	1.090188
C22	C24	1.385247
C22	H30	1.080858
C23	H31	1.080858
C23	C24	1.385204
C24	H32	1.081022
C25	H34	1.089610
C25	H35	1.089466
C25	H33	1.089696

Solvation input


CPCM Dielectric	-0.04330041Eh
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	-2419.40656017	Eh
Nuclear Repulsion	2760.91732864	Eh
Electronic Energy	-5180.32388881	Eh
One Electron Energy	-8818.06463050	Eh
Two Electron Energy	3637.74074169	Eh
Potential Energy	-4832.41814825	Eh
Kinetic Energy	2413.01158808	Eh
Virial Ratio	2.00265020
Dispersion correction	-0.018237800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.07621	-14.22683	0.84938
y	-0.86104	3.23303	2.37199
z	15.95500	-15.20137	0.75363
μ [Debye]			6.68437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40656017	Eh
Final Single Point Energy	-2419.42479797
CPCM Dielectric	-0.04330041	Eh
Nuclear Repulsion	2760.91732864	Eh
Dispersion correction	-0.018237800	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License