diclosulam_CONF114_water

Title:	diclosulam_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430435
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_CONF114_water
Cl	-4.462677	-1.397765	1.210818
Cl	-0.770656	1.963524	-0.820142
S	-1.250590	-1.845762	-0.365046
F	4.998277	1.009748	-2.843512
O	3.257608	0.507675	1.302021
O	-1.285574	-2.115853	1.055010
O	-1.497983	-2.872660	-1.352187
N	2.125317	-0.245550	-0.471169
N	-2.308378	-0.620305	-0.660643
N	1.090390	-0.711904	0.235228
N	0.779126	-1.064116	-1.986488
N	4.161295	0.775558	-0.795708
C	0.345705	-1.169455	-0.730860
C	1.935113	-0.456831	-1.812754
C	3.237807	0.374125	0.014806
C	-2.595549	0.337639	0.328430
C	2.932600	-0.028864	-2.700049
C	-3.580487	0.077824	1.282769
C	-1.951354	1.574619	0.377175
C	3.994982	0.570563	-2.102411
C	4.397385	1.143567	1.928824
C	-3.886632	0.997636	2.270934
C	-2.255140	2.511699	1.349456
C	-3.215917	2.209098	2.300364
C	4.077210	1.286678	3.391364
H	-2.409565	-0.355895	-1.637062
H	2.846525	-0.170905	-3.766341
H	5.275976	0.519186	1.767256
H	4.566752	2.113567	1.462849
H	-4.648168	0.774662	3.004818
H	-1.744667	3.464246	1.368228
H	-3.453317	2.932199	3.068222
H	4.930038	1.745003	3.890378
H	3.211819	1.928356	3.550928
H	3.893581	0.321919	3.862096

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	1.720697
Cl2	C19	1.725938
S3	O6	1.445936
S3	O7	1.445742
S3	C13	1.771826
S3	N9	1.645612
F4	C20	1.322390
O5	C15	1.294276
O5	C21	1.447872
N8	C15	1.363012
N8	C14	1.371374
N8	N10	1.336995
N9	C16	1.406552
N9	H26	1.016634
N10	C13	1.302780
N11	C14	1.317302
N11	C13	1.332498
N12	C20	1.333100
N12	C15	1.292637
C14	C17	1.401937
C16	C19	1.395522
C16	C18	1.395840
C17	H27	1.079149
C17	C20	1.358359
C18	C22	1.384286
C19	C23	1.384101
C21	H28	1.089898
C21	C25	1.504000
C21	H29	1.089366
C22	H30	1.080852
C22	C24	1.385051
C23	H31	1.080870
C23	C24	1.385239
C24	H32	1.081129
C25	H33	1.089216
C25	H34	1.089088
C25	H35	1.089068

Solvation input


CPCM Dielectric	-0.04619899Eh
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	-2419.40656931	Eh
Nuclear Repulsion	2823.29788309	Eh
Electronic Energy	-5242.70445241	Eh
One Electron Energy	-8942.38414656	Eh
Two Electron Energy	3699.67969415	Eh
Potential Energy	-4832.42350573	Eh
Kinetic Energy	2413.01693642	Eh
Virial Ratio	2.00264799
Dispersion correction	-0.019374372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.98554	-12.47388	1.51167
y	10.60699	-6.82731	3.77967
z	17.65914	-16.73107	0.92807
μ [Debye]			10.61255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40656931	Eh
Final Single Point Energy	-2419.42594369
CPCM Dielectric	-0.04619899	Eh
Nuclear Repulsion	2823.29788309	Eh
Dispersion correction	-0.019374372	Eh

Report data

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