diclosulam_CONF64_octanol

Title:	diclosulam_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430454
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_CONF64_octanol
Cl	-0.444055	0.567774	2.160963
Cl	-4.641639	-0.409720	-1.088000
S	-1.348062	-1.901223	-0.681702
F	5.441442	-0.405178	1.613743
O	2.546075	1.733139	-1.124756
O	-1.436466	-3.323296	-0.447321
O	-1.701750	-1.291542	-1.941887
N	1.976343	-0.239648	-0.239118
N	-2.244661	-1.176558	0.499215
N	0.771116	-0.286565	-0.818915
N	1.104617	-2.103206	0.496282
N	4.027753	0.660330	0.268241
C	0.320844	-1.412478	-0.334387
C	2.181597	-1.342506	0.554133
C	2.903039	0.750322	-0.361960
C	-2.510947	0.204367	0.456719
C	3.405444	-1.451918	1.232611
C	-1.740815	1.128444	1.166886
C	-3.594382	0.689634	-0.278785
C	4.255239	-0.410164	1.027196
C	3.441468	2.860895	-1.293013
C	-2.013450	2.484452	1.127106
C	-3.871301	2.045432	-0.340294
C	-3.073168	2.935493	0.357907
C	4.516663	2.582323	-2.310967
H	-2.191353	-1.626451	1.408723
H	3.632202	-2.296215	1.865522
H	2.782853	3.659445	-1.627074
H	3.856070	3.139718	-0.324249
H	-1.404267	3.181283	1.685806
H	-4.712346	2.402672	-0.918122
H	-3.289849	3.994230	0.314816
H	5.080125	3.501715	-2.475044
H	5.218610	1.818836	-1.978497
H	4.091025	2.279780	-3.267746

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	1.727462
Cl2	C19	1.720510
S3	C13	1.773343
S3	O6	1.443967
S3	O7	1.443909
S3	N9	1.650332
F4	C20	1.323306
O5	C15	1.294299
O5	C21	1.449784
N8	N10	1.338259
N8	C15	1.361579
N8	C14	1.373926
N9	H26	1.016096
N9	C16	1.407007
N10	C13	1.305830
N11	C14	1.319810
N11	C13	1.334697
N12	C15	1.292375
N12	C20	1.331811
C14	C17	1.403604
C16	C18	1.396910
C16	C19	1.396525
C17	C20	1.359999
C17	H27	1.079274
C18	C22	1.383716
C19	C23	1.385155
C21	H28	1.087682
C21	H29	1.090019
C21	C25	1.506611
C22	C24	1.384958
C22	H30	1.081121
C23	C24	1.384453
C23	H31	1.081139
C24	H32	1.081541
C25	H33	1.090730
C25	H35	1.090012
C25	H34	1.089118

Solvation input


CPCM Dielectric	-0.03846172Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2419.40538100	Eh
Nuclear Repulsion	2849.56183146	Eh
Electronic Energy	-5268.96721246	Eh
One Electron Energy	-8994.74876960	Eh
Two Electron Energy	3725.78155714	Eh
Potential Energy	-4832.37694680	Eh
Kinetic Energy	2412.97156581	Eh
Virial Ratio	2.00266635
Dispersion correction	-0.020216882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.91266	-12.36105	1.55161
y	18.97500	-15.27572	3.69928
z	-7.95643	9.30314	1.34672
μ [Debye]			10.75568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.405381	Eh
Final Single Point Energy	-2419.42559788
CPCM Dielectric	-0.03846172	Eh
Nuclear Repulsion	2849.56183146	Eh
Dispersion correction	-0.020216882	Eh

Report data

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