diclosulam_CONF53_octanol

Title:	diclosulam_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430459
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_CONF53_octanol
Cl	-4.370440	1.635065	0.792600
Cl	-0.634206	-2.211021	0.193447
S	-1.584920	1.128911	-1.510453
F	5.059273	-1.949124	-1.586857
O	2.754347	0.429261	1.498535
O	-1.948908	1.109607	-2.906783
O	-1.667451	2.316600	-0.695064
N	1.863603	0.077634	-0.519658
N	-2.481977	-0.051037	-0.778999
N	0.732558	0.742147	-0.263147
N	0.685196	-0.153094	-2.345188
N	3.947720	-0.772688	-0.059821
C	0.089310	0.556262	-1.384280
C	1.840125	-0.459206	-1.784820
C	2.913502	-0.101605	0.328241
C	-2.420079	-0.227136	0.615747
C	2.961953	-1.184872	-2.214539
C	-3.226795	0.538146	1.460164
C	-1.582045	-1.178104	1.202803
C	3.954260	-1.283843	-1.290066
C	3.803279	0.307414	2.488313
C	-3.157024	0.400354	2.836879
C	-1.513118	-1.339220	2.574565
C	-2.292576	-0.531392	3.385658
C	4.858157	1.368645	2.308226
H	-2.638073	-0.873672	-1.354973
H	3.012732	-1.626116	-3.198218
H	3.280166	0.429861	3.434122
H	4.222436	-0.698124	2.454917
H	-3.781635	1.009455	3.475276
H	-0.856025	-2.081890	3.005107
H	-2.236725	-0.640625	4.460162
H	5.412924	1.247672	1.378384
H	4.424844	2.368492	2.333736
H	5.569564	1.293157	3.131357

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	1.719534
Cl2	C19	1.727459
S3	N9	1.652880
S3	C13	1.773948
S3	O7	1.443009
S3	O6	1.443121
F4	C20	1.323532
O5	C21	1.447330
O5	C15	1.294889
N8	N10	1.336652
N8	C15	1.361377
N8	C14	1.374548
N9	C16	1.407181
N9	H26	1.016288
N10	C13	1.305856
N11	C14	1.319689
N11	C13	1.334770
N12	C20	1.332226
N12	C15	1.292498
C14	C17	1.403477
C16	C19	1.396881
C16	C18	1.396240
C17	C20	1.359823
C17	H27	1.079305
C18	C22	1.385352
C19	C23	1.382910
C21	H28	1.087748
C21	C25	1.507120
C21	H29	1.089915
C22	H30	1.081061
C22	C24	1.384406
C23	H31	1.081063
C23	C24	1.384923
C24	H32	1.081485
C25	H34	1.090002
C25	H33	1.089499
C25	H35	1.090570

Solvation input


CPCM Dielectric	-0.03839010Eh
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	-2419.40507810	Eh
Nuclear Repulsion	2864.14754312	Eh
Electronic Energy	-5283.55262123	Eh
One Electron Energy	-9023.84217207	Eh
Two Electron Energy	3740.28955084	Eh
Potential Energy	-4832.39152973	Eh
Kinetic Energy	2412.98645163	Eh
Virial Ratio	2.00266003
Dispersion correction	-0.020516726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.31385	-15.27667	2.03718
y	2.98973	-5.07913	-2.08940
z	17.89100	-14.70320	3.18780
μ [Debye]			10.98509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.4050781	Eh
Final Single Point Energy	-2419.42559483
CPCM Dielectric	-0.0383901	Eh
Nuclear Repulsion	2864.14754312	Eh
Dispersion correction	-0.020516726	Eh

Report data

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