diclosulam_CONF69_octanol

Title:	diclosulam_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430449
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_CONF69_octanol
Cl	-0.414416	0.981424	1.899776
Cl	-4.712191	-0.725269	-0.880180
S	-1.315495	-1.931422	-0.495309
F	5.281347	0.022229	1.963706
O	2.708636	1.483140	-1.458351
O	-1.394472	-3.327850	-0.138463
O	-1.692237	-1.434169	-1.796970
N	2.020223	-0.249278	-0.219744
N	-2.193714	-1.102788	0.629517
N	0.857556	-0.408629	-0.864549
N	1.060828	-1.917275	0.816060
N	4.030948	0.748309	0.272712
C	0.351765	-1.407983	-0.194253
C	2.141850	-1.162755	0.801159
C	2.973118	0.691832	-0.468371
C	-2.548763	0.240750	0.412931
C	3.294862	-1.115991	1.599501
C	-1.801101	1.304014	0.923376
C	-3.703595	0.546623	-0.310120
C	4.167438	-0.128599	1.265989
C	3.662480	2.512569	-1.818304
C	-2.164376	2.620300	0.700276
C	-4.073156	1.858669	-0.553901
C	-3.294928	2.888544	-0.052717
C	4.789019	1.964502	-2.657523
H	-2.071924	-1.423468	1.586274
H	3.452015	-1.805298	2.414966
H	3.066319	3.227185	-2.380895
H	4.025381	3.002995	-0.914955
H	-1.569366	3.426518	1.106273
H	-4.966855	2.074977	-1.122317
H	-3.581458	3.914688	-0.238347
H	5.413969	2.797587	-2.981385
H	5.422131	1.271621	-2.104705
H	4.414202	1.464385	-3.550513

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	1.726359
Cl2	C19	1.720449
S3	O6	1.443464
S3	C13	1.773240
S3	O7	1.443439
S3	N9	1.650193
F4	C20	1.323008
O5	C21	1.448830
O5	C15	1.294674
N8	N10	1.339015
N8	C14	1.375310
N8	C15	1.362172
N9	H26	1.016392
N9	C16	1.406437
N10	C13	1.305308
N11	C14	1.318382
N11	C13	1.335246
N12	C20	1.331990
N12	C15	1.292826
C14	C17	1.403201
C16	C19	1.396423
C16	C18	1.396454
C17	C20	1.359251
C17	H27	1.079270
C18	C22	1.383601
C19	C23	1.384727
C21	H29	1.090071
C21	C25	1.507898
C21	H28	1.087471
C22	H30	1.081137
C22	C24	1.384594
C23	H31	1.081011
C23	C24	1.384726
C24	H32	1.081448
C25	H34	1.089276
C25	H33	1.090633
C25	H35	1.089971

Solvation input


CPCM Dielectric	-0.03823829Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2419.40514322	Eh
Nuclear Repulsion	2845.81745011	Eh
Electronic Energy	-5265.22259333	Eh
One Electron Energy	-8987.25985780	Eh
Two Electron Energy	3722.03726448	Eh
Potential Energy	-4832.38275544	Eh
Kinetic Energy	2412.97761223	Eh
Virial Ratio	2.00266373
Dispersion correction	-0.020197095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.66426	-13.09420	1.57006
y	16.43890	-12.74846	3.69044
z	-10.89526	11.74246	0.84719
μ [Debye]			10.41895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40514322	Eh
Final Single Point Energy	-2419.42534031
CPCM Dielectric	-0.03823829	Eh
Nuclear Repulsion	2845.81745011	Eh
Dispersion correction	-0.020197095	Eh

Report data

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