diclosulam_CONF80_gas

Title:	diclosulam_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430469
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_CONF80_gas
Cl	-4.758808	-1.510315	0.156120
Cl	-0.674307	1.772082	1.432347
S	-1.155579	-1.951725	0.392647
F	4.124209	2.358006	-2.346072
O	3.871811	-0.249183	1.340786
O	-0.692994	-2.935319	1.334797
O	-1.881778	-2.252738	-0.809107
N	2.111103	-0.129538	-0.043961
N	-2.070431	-0.875041	1.280980
N	1.343368	-0.988722	0.639637
N	0.250995	-0.213714	-1.190887
N	4.007689	1.080580	-0.524829
C	0.262500	-0.990039	-0.097749
C	1.443232	0.337590	-1.157684
C	3.381257	0.258141	0.250203
C	-2.729450	0.198551	0.660332
C	2.120780	1.237028	-2.001822
C	-3.983875	0.015104	0.073142
C	-2.189585	1.486317	0.650828
C	3.387504	1.541772	-1.613125
C	5.217811	0.092258	1.719031
C	-4.641445	1.068182	-0.543443
C	-2.848836	2.550696	0.063811
C	-4.070485	2.328210	-0.548447
C	6.240487	-0.724804	0.964410
H	-1.682716	-0.701539	2.200406
H	1.658164	1.631558	-2.892169
H	5.378549	1.161589	1.577250
H	5.249195	-0.126263	2.784485
H	-5.604910	0.898868	-1.002671
H	-2.406701	3.536358	0.080994
H	-4.589954	3.149939	-1.022024
H	6.064463	-1.792763	1.088663
H	6.245056	-0.486403	-0.097782
H	7.232708	-0.502156	1.357992

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	1.712983
Cl2	C19	1.728728
S3	C13	1.782211
S3	O6	1.438433
S3	N9	1.668933
S3	O7	1.436032
F4	C20	1.321432
O5	C21	1.439225
O5	C15	1.298997
N8	N10	1.339746
N8	C14	1.380087
N8	C15	1.360191
N9	C16	1.404318
N9	H26	1.012803
N10	C13	1.308440
N11	C13	1.340807
N11	C14	1.313951
N12	C15	1.292090
N12	C20	1.334809
C14	C17	1.407348
C16	C19	1.396383
C16	C18	1.397150
C17	C20	1.359612
C17	H27	1.078140
C18	C22	1.386199
C19	C23	1.382788
C21	H28	1.090600
C21	H29	1.088085
C21	C25	1.510930
C22	H30	1.080658
C22	C24	1.383362
C23	H31	1.080420
C23	C24	1.384480
C24	H32	1.081370
C25	H33	1.089477
C25	H34	1.088627
C25	H35	1.090404

Total SCF energy

	Value	Units
Total Energy	-2419.37511649	Eh
Nuclear Repulsion	2823.09988918	Eh
Electronic Energy	-5242.47500568	Eh
One Electron Energy	-8941.34706351	Eh
Two Electron Energy	3698.87205783	Eh
Potential Energy	-4832.37217700	Eh
Kinetic Energy	2412.99706051	Eh
Virial Ratio	2.00264321
Dispersion correction	-0.019898668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.22514	-18.91564	1.30950
y	3.66350	-1.49937	2.16413
z	3.28699	-2.88173	0.40526
μ [Debye]			6.51142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37511649	Eh
Final Single Point Energy	-2419.39501516
Nuclear Repulsion	2823.09988918	Eh
Dispersion correction	-0.019898668	Eh

Report data

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