diclosulam_CONF49_octanol

Title:	diclosulam_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430460
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_CONF49_octanol
Cl	-0.460294	0.832425	-1.994079
Cl	-4.760997	-0.956136	0.729774
S	-1.184179	-1.752006	0.779959
F	4.152489	3.245658	0.653780
O	3.924144	-1.044191	-0.753165
O	-1.886521	-1.375483	1.982650
O	-0.808358	-3.115585	0.488838
N	2.155112	-0.122016	0.265700
N	-2.067610	-1.231539	-0.517096
N	1.370250	-1.201712	0.158397
N	0.286783	0.481489	1.223365
N	4.056471	1.132480	-0.030838
C	0.288605	-0.764763	0.743286
C	1.496163	0.900639	0.906630
C	3.434593	0.009845	-0.182359
C	-2.606409	0.069333	-0.538609
C	2.169274	2.119034	1.081687
C	-1.949104	1.128537	-1.169873
C	-3.844038	0.331454	0.051540
C	3.429491	2.140571	0.572049
C	5.292982	-1.016441	-1.226915
C	-2.474132	2.407869	-1.179114
C	-4.373908	1.611460	0.066755
C	-3.680126	2.644236	-0.540187
C	6.277657	-1.236927	-0.106739
H	-1.770359	-1.630772	-1.403797
H	1.703213	2.961708	1.569046
H	5.330754	-1.828977	-1.948857
H	5.475333	-0.079863	-1.753871
H	-1.946177	3.211467	-1.673329
H	-5.328186	1.798182	0.539441
H	-4.092609	3.643886	-0.529966
H	6.270994	-0.425514	0.619998
H	6.087858	-2.176671	0.411828
H	7.279665	-1.289522	-0.534174

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	1.727296
Cl2	C19	1.720088
S3	C13	1.773439
S3	O7	1.444071
S3	O6	1.442747
S3	N9	1.653387
F4	C20	1.323111
O5	C21	1.448767
O5	C15	1.294786
N8	C15	1.362063
N8	C14	1.375074
N8	N10	1.339129
N9	H26	1.016850
N9	C16	1.408203
N10	C13	1.304981
N11	C13	1.335524
N11	C14	1.318563
N12	C20	1.331474
N12	C15	1.292285
C14	C17	1.402929
C16	C19	1.395962
C16	C18	1.397304
C17	H27	1.079273
C17	C20	1.359537
C18	C22	1.382906
C19	C23	1.385427
C21	C25	1.507645
C21	H28	1.087585
C21	H29	1.090006
C22	C24	1.385106
C22	H30	1.081090
C23	C24	1.384319
C23	H31	1.081177
C24	H32	1.081456
C25	H34	1.089979
C25	H33	1.089304
C25	H35	1.090636

Solvation input


CPCM Dielectric	-0.03789078Eh
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	-2419.40463539	Eh
Nuclear Repulsion	2837.56347819	Eh
Electronic Energy	-5256.96811358	Eh
One Electron Energy	-8970.84939656	Eh
Two Electron Energy	3713.88128299	Eh
Potential Energy	-4832.38501267	Eh
Kinetic Energy	2412.98037728	Eh
Virial Ratio	2.00266237
Dispersion correction	-0.020254647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.83022	-18.96225	1.86797
y	0.64944	1.81031	2.45975
z	-3.49132	1.39899	-2.09233
μ [Debye]			9.48248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40463539	Eh
Final Single Point Energy	-2419.42489004
CPCM Dielectric	-0.03789078	Eh
Nuclear Repulsion	2837.56347819	Eh
Dispersion correction	-0.020254647	Eh

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