diclosulam_CONF70_water

Title:	diclosulam_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430421
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_CONF70_water
Cl	-4.494000	-1.411903	1.254838
Cl	-0.805404	1.856841	-0.940416
S	-1.252290	-1.914359	-0.306947
F	4.832901	1.357944	-2.668532
O	3.138971	0.567849	1.451110
O	-1.311206	-2.151894	1.118302
O	-1.451924	-2.974635	-1.270519
N	2.054214	-0.180898	-0.353551
N	-2.342419	-0.727743	-0.659784
N	1.039486	-0.717591	0.333345
N	0.760978	-1.029256	-1.899487
N	4.017013	0.982030	-0.636493
C	0.325601	-1.186347	-0.650550
C	1.880388	-0.362379	-1.701186
C	3.126829	0.486254	0.158903
C	-2.629275	0.279591	0.281549
C	2.849682	0.158575	-2.570702
C	-3.614405	0.067520	1.247765
C	-1.985508	1.518435	0.272386
C	3.866230	0.812713	-1.949242
C	4.253467	1.220879	2.112847
C	-3.923531	1.035341	2.188146
C	-2.288061	2.500334	1.199340
C	-3.251783	2.246143	2.161017
C	5.454570	0.316508	2.210385
H	-2.435618	-0.503841	-1.647037
H	2.771424	0.049405	-3.641407
H	4.479722	2.154950	1.600108
H	3.859399	1.457300	3.097972
H	-4.686341	0.848551	2.930699
H	-1.775487	3.451514	1.173281
H	-3.490161	3.005440	2.892727
H	6.215849	0.822895	2.804023
H	5.208812	-0.618430	2.712694
H	5.889032	0.090584	1.238150

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	1.721171
Cl2	C19	1.725704
S3	O6	1.446108
S3	O7	1.446551
S3	C13	1.771385
S3	N9	1.649525
F4	C20	1.322538
O5	C15	1.294837
O5	C21	1.451360
N8	C15	1.363160
N8	N10	1.337736
N8	C14	1.370865
N9	C16	1.408232
N9	H26	1.016605
N10	C13	1.302848
N11	C14	1.318001
N11	C13	1.331944
N12	C15	1.292624
N12	C20	1.332184
C14	C17	1.402491
C16	C19	1.396157
C16	C18	1.396076
C17	H27	1.079098
C17	C20	1.359220
C18	C22	1.384396
C19	C23	1.383802
C21	H28	1.089303
C21	H29	1.087040
C21	C25	1.506668
C22	C24	1.384927
C22	H30	1.080812
C23	C24	1.384989
C23	H31	1.080812
C24	H32	1.081090
C25	H35	1.088595
C25	H34	1.089413
C25	H33	1.090128

Solvation input


CPCM Dielectric	-0.04563634Eh
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	-2419.40471556	Eh
Nuclear Repulsion	2834.20882722	Eh
Electronic Energy	-5253.61354278	Eh
One Electron Energy	-8964.19277501	Eh
Two Electron Energy	3710.57923223	Eh
Potential Energy	-4832.40900464	Eh
Kinetic Energy	2413.00428908	Eh
Virial Ratio	2.00265247
Dispersion correction	-0.019934637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.57748	-16.00552	1.57196
y	8.16096	-4.36226	3.79870
z	14.41993	-13.60380	0.81613
μ [Debye]			10.65351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40471556	Eh
Final Single Point Energy	-2419.4246502
CPCM Dielectric	-0.04563634	Eh
Nuclear Repulsion	2834.20882722	Eh
Dispersion correction	-0.019934637	Eh

Report data

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