diclosulam_CONF64_water

Title:	diclosulam_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430428
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_CONF64_water
Cl	-0.454772	0.543824	2.177088
Cl	-4.635117	-0.399305	-1.104669
S	-1.339435	-1.898278	-0.684149
F	5.423813	-0.411680	1.642929
O	2.553013	1.732043	-1.123433
O	-1.425808	-3.324318	-0.462496
O	-1.694038	-1.298402	-1.950467
N	1.975853	-0.238396	-0.239871
N	-2.252153	-1.186489	0.493289
N	0.773803	-0.284978	-0.825253
N	1.095173	-2.095899	0.508330
N	4.026688	0.660312	0.284126
C	0.323768	-1.402646	-0.326311
C	2.168505	-1.331666	0.563873
C	2.907544	0.750857	-0.356739
C	-2.509661	0.197489	0.454797
C	3.384898	-1.444802	1.251666
C	-1.741212	1.114648	1.175618
C	-3.585201	0.691164	-0.285900
C	4.241871	-0.409608	1.048499
C	3.447635	2.862660	-1.296219
C	-2.005530	2.472263	1.137613
C	-3.854226	2.048364	-0.345808
C	-3.056172	2.931913	0.360948
C	4.499548	2.589404	-2.339094
H	-2.169212	-1.625981	1.406786
H	3.601448	-2.286583	1.891064
H	2.784381	3.665277	-1.608910
H	3.879999	3.129602	-0.332986
H	-1.397432	3.163590	1.703933
H	-4.688520	2.411552	-0.929202
H	-3.265606	3.991734	0.318537
H	5.071725	3.504265	-2.495191
H	5.196699	1.810166	-2.035658
H	4.051745	2.311534	-3.292754

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	1.727342
Cl2	C19	1.720996
S3	C13	1.771989
S3	O6	1.445746
S3	O7	1.445391
S3	N9	1.651078
F4	C20	1.323003
O5	C15	1.294696
O5	C21	1.452067
N8	N10	1.337821
N8	C15	1.363938
N8	C14	1.370532
N9	H26	1.017108
N9	C16	1.408257
N10	C13	1.304092
N11	C14	1.318779
N11	C13	1.331274
N12	C15	1.292822
N12	C20	1.332403
C14	C17	1.401953
C16	C18	1.396881
C16	C19	1.396114
C17	C20	1.359156
C17	H27	1.079036
C18	C22	1.383628
C19	C23	1.384903
C21	H28	1.087141
C21	H29	1.089043
C21	C25	1.506246
C22	C24	1.385040
C22	H30	1.080942
C23	C24	1.384577
C23	H31	1.080880
C24	H32	1.081148
C25	H33	1.090286
C25	H35	1.089590
C25	H34	1.088717

Solvation input


CPCM Dielectric	-0.04546672Eh
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	-2419.40451586	Eh
Nuclear Repulsion	2850.33175597	Eh
Electronic Energy	-5269.73627183	Eh
One Electron Energy	-8996.31649532	Eh
Two Electron Energy	3726.58022348	Eh
Potential Energy	-4832.40308811	Eh
Kinetic Energy	2412.99857225	Eh
Virial Ratio	2.00265476
Dispersion correction	-0.020200599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.93673	-12.24812	1.68861
y	19.02589	-15.12829	3.89760
z	-8.04820	9.52982	1.48162
μ [Debye]			11.43467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40451586	Eh
Final Single Point Energy	-2419.42471646
CPCM Dielectric	-0.04546672	Eh
Nuclear Repulsion	2850.33175597	Eh
Dispersion correction	-0.020200599	Eh

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