diclosulam_CONF101_gas

Title:	diclosulam_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430494
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_CONF101_gas
Cl	-4.148310	-1.370534	1.697114
Cl	-0.854257	1.836485	-1.125001
S	-1.378006	-1.982929	-0.577828
F	4.962344	1.058180	-2.689364
O	2.950987	0.616428	1.332340
O	-1.370745	-2.476141	0.771075
O	-1.689404	-2.779297	-1.733054
N	1.946055	-0.220431	-0.495239
N	-2.417967	-0.676562	-0.630668
N	0.887859	-0.734296	0.145537
N	0.732063	-1.100680	-2.087534
N	3.971167	0.853291	-0.704528
C	0.215524	-1.237746	-0.858680
C	1.850125	-0.452238	-1.852190
C	3.003454	0.441984	0.046001
C	-2.433837	0.269475	0.406812
C	2.899976	-0.004147	-2.674372
C	-3.188945	0.041371	1.560423
C	-1.743675	1.480046	0.312895
C	3.912810	0.620879	-2.017686
C	4.045793	1.305088	1.963695
C	-3.213136	0.968659	2.590565
C	-1.778833	2.423036	1.323840
C	-2.506234	2.151499	2.469676
C	3.729087	1.403562	3.434298
H	-2.561566	-0.327796	-1.570803
H	2.889813	-0.167703	-3.740017
H	4.968532	0.749762	1.785958
H	4.161896	2.290652	1.508985
H	-3.798214	0.765457	3.475954
H	-1.239762	3.353080	1.214790
H	-2.533893	2.876580	3.271529
H	4.544495	1.919295	3.940457
H	2.814250	1.967528	3.610544
H	3.620437	0.419742	3.888208

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	1.712466
Cl2	C19	1.727906
S3	O6	1.436263
S3	O7	1.437261
S3	C13	1.781436
S3	N9	1.670600
F4	C20	1.320570
O5	C15	1.299173
O5	C21	1.439257
N8	C15	1.360083
N8	C14	1.379947
N8	N10	1.339563
N9	C16	1.404138
N9	H26	1.012972
N10	C13	1.309178
N11	C14	1.313745
N11	C13	1.340031
N12	C20	1.334843
N12	C15	1.291873
C14	C17	1.406754
C16	C19	1.396648
C16	C18	1.397511
C17	C20	1.359311
C17	H27	1.078171
C18	C22	1.386233
C19	C23	1.382923
C21	C25	1.507539
C21	H29	1.091594
C21	H28	1.091524
C22	C24	1.383270
C22	H30	1.080519
C23	C24	1.384119
C23	H31	1.080496
C24	H32	1.081423
C25	H33	1.089526
C25	H34	1.089058
C25	H35	1.088917

Total SCF energy

	Value	Units
Total Energy	-2419.37566562	Eh
Nuclear Repulsion	2851.81785090	Eh
Electronic Energy	-5271.19351651	Eh
One Electron Energy	-8998.59828062	Eh
Two Electron Energy	3727.40476411	Eh
Potential Energy	-4832.37948749	Eh
Kinetic Energy	2413.00382188	Eh
Virial Ratio	2.00264063
Dispersion correction	-0.019939118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.06447	-12.81154	1.25293
y	11.37011	-8.84303	2.52708
z	18.01015	-16.85959	1.15056
μ [Debye]			7.74301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37566562	Eh
Final Single Point Energy	-2419.39560473
Nuclear Repulsion	2851.8178509	Eh
Dispersion correction	-0.019939118	Eh

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