diclosulam_CONF114_octanol

Title:	diclosulam_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430462
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_CONF114_octanol
Cl	-4.470472	-1.384703	1.140793
Cl	-0.739989	2.021803	-0.734232
S	-1.286351	-1.820626	-0.432647
F	5.093063	0.857130	-2.814252
O	3.212636	0.554830	1.286240
O	-1.334754	-2.139246	0.975142
O	-1.559824	-2.789995	-1.467024
N	2.119918	-0.257198	-0.490532
N	-2.296129	-0.546755	-0.683427
N	1.058978	-0.691319	0.201296
N	0.806007	-1.110391	-2.012291
N	4.177864	0.721118	-0.790460
C	0.332456	-1.180258	-0.766053
C	1.968545	-0.515430	-1.831821
C	3.223901	0.365868	0.006013
C	-2.583450	0.368930	0.341718
C	3.001664	-0.137189	-2.702484
C	-3.574438	0.077335	1.280836
C	-1.927645	1.596360	0.443914
C	4.055885	0.465347	-2.092219
C	4.343668	1.217985	1.901596
C	-3.875387	0.958239	2.305551
C	-2.227951	2.495555	1.452399
C	-3.194405	2.161491	2.386805
C	4.034472	1.357343	3.367002
H	-2.422490	-0.263435	-1.650709
H	2.946550	-0.320759	-3.764653
H	5.237721	0.616235	1.733897
H	4.485686	2.190006	1.427941
H	-4.640921	0.712262	3.028237
H	-1.710239	3.442779	1.511919
H	-3.429164	2.854993	3.182814
H	4.876986	1.846880	3.855215
H	3.149060	1.969630	3.536357
H	3.889589	0.388528	3.844468

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	1.720478
Cl2	C19	1.726139
S3	O6	1.444206
S3	O7	1.443745
S3	C13	1.772503
S3	N9	1.644776
F4	C20	1.323089
O5	C21	1.448334
O5	C15	1.294146
N8	C15	1.361450
N8	N10	1.338910
N8	C14	1.374283
N9	C16	1.404263
N9	H26	1.015811
N10	C13	1.304860
N11	C14	1.318348
N11	C13	1.335006
N12	C20	1.332244
N12	C15	1.292524
C14	C17	1.403016
C16	C19	1.395388
C16	C18	1.396076
C17	C20	1.358990
C17	H27	1.079323
C18	C22	1.384414
C19	C23	1.384116
C21	C25	1.504140
C21	H29	1.090570
C21	H28	1.090668
C22	H30	1.081121
C22	C24	1.384974
C23	H31	1.081111
C23	C24	1.385188
C24	H32	1.081521
C25	H33	1.089875
C25	H34	1.089739
C25	H35	1.089756

Solvation input


CPCM Dielectric	-0.03921322Eh
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	-2419.40710243	Eh
Nuclear Repulsion	2821.77935264	Eh
Electronic Energy	-5241.18645507	Eh
One Electron Energy	-8939.30927444	Eh
Two Electron Energy	3698.12281937	Eh
Potential Energy	-4832.39365895	Eh
Kinetic Energy	2412.98655652	Eh
Virial Ratio	2.00266083
Dispersion correction	-0.019339541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.77285	-12.32829	1.44456
y	10.81247	-7.25430	3.55816
z	17.78192	-16.72954	1.05238
μ [Debye]			10.12095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40710243	Eh
Final Single Point Energy	-2419.42644197
CPCM Dielectric	-0.03921322	Eh
Nuclear Repulsion	2821.77935264	Eh
Dispersion correction	-0.019339541	Eh

Report data

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