diclosulam_CONF66_octanol

Title:	diclosulam_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430452
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_CONF66_octanol
Cl	-4.318255	1.322293	1.645017
Cl	-0.843258	-1.511404	-1.353203
S	-1.193334	2.109194	-0.003412
F	4.703146	-1.135020	-2.863064
O	2.858303	-1.116882	1.265828
O	-1.383001	3.279211	-0.826835
O	-1.231421	2.149088	1.438980
N	1.972007	0.153145	-0.345788
N	-2.303268	0.988885	-0.499114
N	0.980454	0.629070	0.414706
N	0.844212	1.450399	-1.694051
N	3.813787	-1.131626	-0.825811
C	0.360372	1.383505	-0.451356
C	1.890210	0.649220	-1.625370
C	2.933702	-0.732533	0.032074
C	-2.530652	-0.164228	0.274702
C	2.849837	0.227907	-2.559007
C	-3.434378	-0.121086	1.338304
C	-1.898392	-1.380378	0.007913
C	3.757084	-0.659315	-2.069658
C	3.835486	-2.054200	1.778231
C	-3.664697	-1.232545	2.131837
C	-2.124379	-2.502197	0.785606
C	-2.998572	-2.414684	1.855925
C	5.133618	-1.375660	2.134133
H	-2.416649	0.919848	-1.506498
H	2.844419	0.579447	-3.579420
H	3.353618	-2.466948	2.661532
H	3.978530	-2.859083	1.057054
H	-4.362416	-1.177807	2.955962
H	-1.621856	-3.432717	0.560902
H	-3.173892	-3.284069	2.474836
H	4.977793	-0.564274	2.844987
H	5.787770	-2.110142	2.605186
H	5.651815	-0.984992	1.259457

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	1.720074
Cl2	C19	1.727169
S3	O7	1.443446
S3	O6	1.443239
S3	C13	1.772366
S3	N9	1.653108
F4	C20	1.323186
O5	C21	1.447760
O5	C15	1.294434
N8	C15	1.360905
N8	N10	1.337174
N8	C14	1.374813
N9	C16	1.407183
N9	H26	1.016092
N10	C13	1.305273
N11	C14	1.319362
N11	C13	1.335240
N12	C20	1.331709
N12	C15	1.292204
C14	C17	1.403591
C16	C18	1.396364
C16	C19	1.396406
C17	C20	1.360045
C17	H27	1.079283
C18	C22	1.384949
C19	C23	1.383602
C21	C25	1.507392
C21	H28	1.087556
C21	H29	1.090135
C22	C24	1.384667
C22	H30	1.081198
C23	C24	1.384722
C23	H31	1.081152
C24	H32	1.081489
C25	H35	1.089132
C25	H34	1.090536
C25	H33	1.089928

Solvation input


CPCM Dielectric	-0.03822558Eh
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	-2419.40470479	Eh
Nuclear Repulsion	2856.16818229	Eh
Electronic Energy	-5275.57288708	Eh
One Electron Energy	-9007.91539574	Eh
Two Electron Energy	3732.34250865	Eh
Potential Energy	-4832.39493442	Eh
Kinetic Energy	2412.99022962	Eh
Virial Ratio	2.00265831
Dispersion correction	-0.020369838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.57309	-15.18716	1.38593
y	-13.07400	9.15881	-3.91519
z	12.91122	-12.61999	0.29124
μ [Debye]			10.58265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40470479	Eh
Final Single Point Energy	-2419.42507463
CPCM Dielectric	-0.03822558	Eh
Nuclear Repulsion	2856.16818229	Eh
Dispersion correction	-0.020369838	Eh

Report data

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