diclosulam_CONF107_water

Title:	diclosulam_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430436
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_CONF107_water
Cl	-4.244364	1.013401	1.999028
Cl	-0.919858	-1.102745	-1.682280
S	-1.033219	1.959808	0.649219
F	4.787513	-0.137685	-3.229020
O	3.136417	-1.396304	0.790227
O	-1.162537	3.356543	0.300557
O	-1.052012	1.503812	2.020271
N	2.123162	0.234338	-0.360019
N	-2.216450	1.145741	-0.155117
N	1.152855	0.435718	0.538075
N	0.904974	1.819648	-1.245625
N	3.990035	-0.773248	-1.250999
C	0.480457	1.376760	-0.063558
C	1.969231	1.067614	-1.438655
C	3.133659	-0.678151	-0.287048
C	-2.572314	-0.158778	0.234718
C	2.900655	0.981145	-2.482783
C	-3.507361	-0.350794	1.253459
C	-2.042764	-1.291483	-0.385085
C	3.861360	0.037920	-2.300975
C	4.156369	-2.414254	0.948371
C	-3.879917	-1.621226	1.658656
C	-2.415151	-2.568099	-0.002448
C	-3.326291	-2.723411	1.028791
C	3.942250	-3.060037	2.289582
H	-2.348600	1.413809	-1.126918
H	2.836301	1.610748	-3.356743
H	4.058736	-3.135036	0.136314
H	5.137543	-1.943876	0.883794
H	-4.601331	-1.750298	2.453150
H	-1.995244	-3.431492	-0.498833
H	-3.616627	-3.717705	1.338473
H	4.048711	-2.344321	3.104101
H	2.963615	-3.533839	2.359852
H	4.697696	-3.833556	2.424206

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	1.720487
Cl2	C19	1.726052
S3	O6	1.445392
S3	O7	1.445015
S3	N9	1.646116
S3	C13	1.771782
F4	C20	1.322824
O5	C21	1.449667
O5	C15	1.294710
N8	C14	1.371678
N8	C15	1.363475
N8	N10	1.337394
N9	H26	1.016721
N9	C16	1.407260
N10	C13	1.303703
N11	C14	1.317368
N11	C13	1.331783
N12	C15	1.292913
N12	C20	1.333042
C14	C17	1.401867
C16	C18	1.396072
C16	C19	1.395564
C17	C20	1.358559
C17	H27	1.079049
C18	C22	1.384550
C19	C23	1.383774
C21	C25	1.503905
C21	H29	1.090013
C21	H28	1.090181
C22	C24	1.384934
C22	H30	1.080888
C23	C24	1.384829
C23	H31	1.080818
C24	H32	1.081119
C25	H33	1.089507
C25	H34	1.089565
C25	H35	1.089566

Solvation input


CPCM Dielectric	-0.04584029Eh
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	-2419.40645391	Eh
Nuclear Repulsion	2833.38947417	Eh
Electronic Energy	-5252.79592808	Eh
One Electron Energy	-8962.53467182	Eh
Two Electron Energy	3709.73874374	Eh
Potential Energy	-4832.42137856	Eh
Kinetic Energy	2413.01492465	Eh
Virial Ratio	2.00264877
Dispersion correction	-0.019553528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.82401	-11.71686	1.10716
y	-19.05536	15.13204	-3.92331
z	9.83421	-10.96112	-1.12691
μ [Debye]			10.75036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40645391	Eh
Final Single Point Energy	-2419.42600744
CPCM Dielectric	-0.04584029	Eh
Nuclear Repulsion	2833.38947417	Eh
Dispersion correction	-0.019553528	Eh

Report data

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