diclosulam_CONF101_water

Title:	diclosulam_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430438
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_CONF101_water
Cl	-4.253477	-1.305780	1.605636
Cl	-0.717768	1.794059	-1.043217
S	-1.341286	-1.957965	-0.529629
F	4.888564	1.136214	-2.754779
O	2.974087	0.599167	1.306490
O	-1.332707	-2.422144	0.838409
O	-1.663197	-2.830745	-1.636309
N	1.982571	-0.261470	-0.505524
N	-2.380858	-0.678517	-0.622515
N	0.939878	-0.774202	0.155636
N	0.744915	-1.148587	-2.076365
N	3.959224	0.889400	-0.749775
C	0.260358	-1.268267	-0.842197
C	1.863561	-0.487691	-1.852456
C	3.025043	0.440445	0.022861
C	-2.419971	0.279718	0.410144
C	2.877971	-0.015778	-2.697337
C	-3.242239	0.084034	1.521430
C	-1.682697	1.464536	0.349707
C	3.874850	0.650495	-2.058332
C	4.028395	1.351223	1.960069
C	-3.294428	1.010743	2.549633
C	-1.730409	2.404399	1.363433
C	-2.530334	2.162538	2.467733
C	3.733767	1.344898	3.434999
H	-2.557229	-0.352702	-1.570223
H	2.848512	-0.172106	-3.764576
H	4.985970	0.878465	1.741958
H	4.036549	2.364022	1.557008
H	-3.933900	0.839298	3.404015
H	-1.149399	3.313022	1.293080
H	-2.569932	2.888017	3.268448
H	4.513426	1.910480	3.944723
H	2.778187	1.817864	3.659171
H	3.733860	0.334535	3.842345

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	1.720836
Cl2	C19	1.726242
S3	O6	1.444667
S3	O7	1.445722
S3	C13	1.771622
S3	N9	1.651159
F4	C20	1.322338
O5	C15	1.294408
O5	C21	1.450627
N8	C15	1.363313
N8	C14	1.370972
N8	N10	1.336875
N9	C16	1.409301
N9	H26	1.017552
N10	C13	1.304423
N11	C14	1.318441
N11	C13	1.331274
N12	C20	1.332860
N12	C15	1.292757
C14	C17	1.401982
C16	C19	1.396789
C16	C18	1.396200
C17	C20	1.358681
C17	H27	1.079030
C18	C22	1.385177
C19	C23	1.383206
C21	C25	1.504083
C21	H29	1.090086
C21	H28	1.089964
C22	C24	1.384622
C22	H30	1.080873
C23	C24	1.384867
C23	H31	1.080795
C24	H32	1.081218
C25	H33	1.089757
C25	H34	1.089533
C25	H35	1.089387

Solvation input


CPCM Dielectric	-0.04620788Eh
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	-2419.40593119	Eh
Nuclear Repulsion	2857.30974565	Eh
Electronic Energy	-5276.71567684	Eh
One Electron Energy	-9010.18787464	Eh
Two Electron Energy	3733.47219779	Eh
Potential Energy	-4832.41498696	Eh
Kinetic Energy	2413.00905576	Eh
Virial Ratio	2.00265100
Dispersion correction	-0.020050365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.87229	-12.12827	1.74402
y	11.21930	-7.23922	3.98008
z	18.06252	-16.79900	1.26352
μ [Debye]			11.50263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40593119	Eh
Final Single Point Energy	-2419.42598156
CPCM Dielectric	-0.04620788	Eh
Nuclear Repulsion	2857.30974565	Eh
Dispersion correction	-0.020050365	Eh

Report data

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