diclosulam_CONF67_water

Title:	diclosulam_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430425
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_CONF67_water
Cl	-0.465100	1.267702	1.672528
Cl	-4.750926	-0.908835	-0.764543
S	-1.278489	-1.848828	-0.405223
F	5.397977	-0.096978	1.965017
O	3.091004	0.944191	-1.789218
O	-1.375283	-3.245826	-0.044713
O	-1.631085	-1.369879	-1.723160
N	2.167427	-0.398563	-0.257206
N	-2.174554	-1.001110	0.682550
N	1.011732	-0.559643	-0.913426
N	1.014917	-1.744413	1.024478
N	4.281773	0.429788	0.112590
C	0.394309	-1.357091	-0.089019
C	2.162720	-1.108314	0.916998
C	3.235919	0.356309	-0.644330
C	-2.633145	0.296300	0.390823
C	3.293790	-1.037094	1.741395
C	-1.944649	1.438298	0.801287
C	-3.837739	0.471181	-0.291558
C	4.288308	-0.246439	1.260914
C	4.162424	1.769776	-2.312270
C	-2.428189	2.708573	0.541302
C	-4.332338	1.734400	-0.567343
C	-3.620173	2.846751	-0.150234
C	4.123964	3.164016	-1.741458
H	-2.029454	-1.250640	1.657389
H	3.348350	-1.564670	2.681036
H	5.117823	1.278261	-2.134166
H	3.977013	1.780127	-3.383354
H	-1.880450	3.579854	0.871604
H	-5.268024	1.850063	-1.095942
H	-4.004836	3.835449	-0.358477
H	4.330353	3.183207	-0.672571
H	4.890441	3.758960	-2.238440
H	3.161979	3.641985	-1.923981

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	1.725465
Cl2	C19	1.721066
S3	O6	1.446008
S3	C13	1.772017
S3	O7	1.445916
S3	N9	1.644630
F4	C20	1.322673
O5	C21	1.450212
O5	C15	1.295135
N8	N10	1.338732
N8	C15	1.364321
N8	C14	1.372051
N9	H26	1.016676
N9	C16	1.406657
N10	C13	1.302606
N11	C14	1.316672
N11	C13	1.332309
N12	C20	1.332657
N12	C15	1.293112
C14	C17	1.401436
C16	C19	1.395448
C16	C18	1.395230
C17	C20	1.358331
C17	H27	1.078999
C18	C22	1.383836
C19	C23	1.384344
C21	H29	1.087063
C21	H28	1.089080
C21	C25	1.507054
C22	H30	1.080855
C22	C24	1.384970
C23	H31	1.080881
C23	C24	1.385093
C24	H32	1.081136
C25	H35	1.089580
C25	H33	1.088799
C25	H34	1.090154

Solvation input


CPCM Dielectric	-0.04553967Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2419.40498236	Eh
Nuclear Repulsion	2825.18000579	Eh
Electronic Energy	-5244.58498815	Eh
One Electron Energy	-8946.15411283	Eh
Two Electron Energy	3701.56912467	Eh
Potential Energy	-4832.41564556	Eh
Kinetic Energy	2413.01066319	Eh
Virial Ratio	2.00264993
Dispersion correction	-0.019699857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.81837	-11.21303	1.60534
y	18.44230	-14.71847	3.72383
z	-9.27056	10.08964	0.81908
μ [Debye]			10.51547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40498236	Eh
Final Single Point Energy	-2419.42468222
CPCM Dielectric	-0.04553967	Eh
Nuclear Repulsion	2825.18000579	Eh
Dispersion correction	-0.019699857	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License