diclosulam_CONF60_water

Title:	diclosulam_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430432
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_CONF60_water
Cl	-4.542721	-1.594803	1.047715
Cl	-0.945463	1.995613	-0.735083
S	-1.154290	-1.783406	-0.152797
F	4.887351	1.376887	-2.771954
O	3.483090	0.406357	1.417405
O	-1.234175	-1.883148	1.287376
O	-1.278096	-2.943033	-1.007948
N	2.202553	-0.141246	-0.332860
N	-2.281211	-0.689634	-0.631479
N	1.212331	-0.666165	0.398846
N	0.754763	-0.829183	-1.819209
N	4.213192	0.910778	-0.705713
C	0.404044	-1.039471	-0.550956
C	1.918911	-0.231386	-1.672168
C	3.357263	0.417889	0.128421
C	-2.779079	0.283695	0.253078
C	2.846539	0.292198	-2.584148
C	-3.852054	-0.019496	1.092504
C	-2.263404	1.578807	0.296502
C	3.946836	0.844466	-2.009216
C	4.691113	0.935165	2.019099
C	-4.386271	0.927413	1.949356
C	-2.792703	2.542043	1.137578
C	-3.850621	2.204542	1.965402
C	5.834035	-0.044642	1.939391
H	-2.337884	-0.515351	-1.631288
H	2.680305	0.255682	-3.649756
H	4.934785	1.891472	1.557798
H	4.402616	1.116022	3.051157
H	-5.216339	0.673015	2.592962
H	-2.381233	3.541344	1.151058
H	-4.267366	2.949831	2.628505
H	6.676650	0.367008	2.495047
H	5.571649	-1.000076	2.392724
H	6.165402	-0.218982	0.917173

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	1.720645
Cl2	C19	1.724779
S3	O6	1.445831
S3	O7	1.446149
S3	C13	1.772110
S3	N9	1.641775
F4	C20	1.322804
O5	C21	1.449480
O5	C15	1.295162
N8	N10	1.338459
N8	C14	1.371978
N8	C15	1.363366
N9	C16	1.406301
N9	H26	1.016467
N10	C13	1.301848
N11	C14	1.316899
N11	C13	1.332550
N12	C20	1.332090
N12	C15	1.292801
C14	C17	1.402263
C16	C19	1.394676
C16	C18	1.395649
C17	H27	1.079114
C17	C20	1.358750
C18	C22	1.384276
C19	C23	1.383976
C21	H28	1.089357
C21	H29	1.086777
C21	C25	1.507530
C22	H30	1.080722
C22	C24	1.385004
C23	H31	1.080783
C23	C24	1.385060
C24	H32	1.081128
C25	H33	1.090050
C25	H35	1.088636
C25	H34	1.089592

Solvation input


CPCM Dielectric	-0.04547424Eh
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	-2419.40508699	Eh
Nuclear Repulsion	2805.22593869	Eh
Electronic Energy	-5224.63102568	Eh
One Electron Energy	-8906.38526373	Eh
Two Electron Energy	3681.75423804	Eh
Potential Energy	-4832.42299141	Eh
Kinetic Energy	2413.01790441	Eh
Virial Ratio	2.00264697
Dispersion correction	-0.019413030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.92200	-16.59525	1.32675
y	6.57622	-3.03540	3.54082
z	13.00389	-12.55125	0.45263
μ [Debye]			9.67973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40508699	Eh
Final Single Point Energy	-2419.42450002
CPCM Dielectric	-0.04547424	Eh
Nuclear Repulsion	2805.22593869	Eh
Dispersion correction	-0.019413030	Eh

Report data

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