diclosulam_CONF72_water

Title:	diclosulam_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430419
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_CONF72_water
Cl	-4.435324	-1.268017	1.333419
Cl	-0.669165	1.867980	-0.922303
S	-1.370761	-1.898963	-0.509556
F	5.090876	0.824736	-2.556132
O	3.061952	0.336046	1.463014
O	-1.442634	-2.305220	0.875624
O	-1.655767	-2.803158	-1.600744
N	2.039448	-0.378262	-0.389629
N	-2.370847	-0.602149	-0.696045
N	0.954581	-0.836175	0.243729
N	0.776352	-1.153188	-1.998229
N	4.106078	0.613460	-0.571838
C	0.263313	-1.266731	-0.774334
C	1.931163	-0.571595	-1.743035
C	3.124812	0.224090	0.174328
C	-2.506968	0.341383	0.339843
C	2.994012	-0.159930	-2.558755
C	-3.427731	0.126540	1.367170
C	-1.765259	1.523999	0.366832
C	4.028474	0.409547	-1.886635
C	4.123359	1.014247	2.179641
C	-3.574012	1.034204	2.402779
C	-1.907468	2.446550	1.388157
C	-2.805863	2.186588	2.409887
C	3.922524	2.508046	2.177219
H	-2.474921	-0.276913	-1.653303
H	2.974615	-0.291502	-3.629582
H	4.051927	0.610845	3.186672
H	5.087362	0.727950	1.761764
H	-4.287842	0.847494	3.192572
H	-1.322339	3.355193	1.388059
H	-2.918888	2.898123	3.215945
H	2.951842	2.779445	2.591118
H	4.690395	2.959055	2.805962
H	4.014136	2.938941	1.181040

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	1.720806
Cl2	C19	1.726735
S3	O6	1.445315
S3	O7	1.445506
S3	C13	1.772011
S3	N9	1.648234
F4	C20	1.322613
O5	C15	1.295066
O5	C21	1.449171
N8	N10	1.337073
N8	C15	1.363411
N8	C14	1.371427
N9	C16	1.407780
N9	H26	1.016343
N10	C13	1.303719
N11	C14	1.317939
N11	C13	1.331923
N12	C20	1.332777
N12	C15	1.292771
C14	C17	1.401612
C16	C19	1.396224
C16	C18	1.396196
C17	C20	1.358735
C17	H27	1.079054
C18	C22	1.384824
C19	C23	1.383629
C21	H28	1.087174
C21	C25	1.507241
C21	H29	1.088985
C22	H30	1.080827
C22	C24	1.384952
C23	H31	1.080744
C23	C24	1.385145
C24	H32	1.081104
C25	H33	1.089584
C25	H34	1.090116
C25	H35	1.089236

Solvation input


CPCM Dielectric	-0.04570673Eh
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	-2419.40505860	Eh
Nuclear Repulsion	2849.62530984	Eh
Electronic Energy	-5269.03036844	Eh
One Electron Energy	-8994.91974913	Eh
Two Electron Energy	3725.88938069	Eh
Potential Energy	-4832.41537637	Eh
Kinetic Energy	2413.01031777	Eh
Virial Ratio	2.00265011
Dispersion correction	-0.020145284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.97974	-12.21520	1.76454
y	13.90903	-10.00402	3.90501
z	15.02391	-13.79312	1.23079
μ [Debye]			11.33240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.4050586	Eh
Final Single Point Energy	-2419.42520388
CPCM Dielectric	-0.04570673	Eh
Nuclear Repulsion	2849.62530984	Eh
Dispersion correction	-0.020145284	Eh

Report data

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