diclosulam_CONF107_gas

Title:	diclosulam_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430492
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_gas
Cl	-4.241727	1.006564	1.982175
Cl	-0.917378	-1.062277	-1.724009
S	-1.055165	2.010992	0.700141
F	4.719484	-0.209886	-3.231660
O	3.131400	-1.408018	0.827343
O	-1.170263	3.387780	0.304893
O	-1.121135	1.546938	2.058535
N	2.092035	0.216889	-0.322763
N	-2.207014	1.168638	-0.162437
N	1.137238	0.446026	0.590338
N	0.868462	1.793678	-1.214374
N	3.943384	-0.807161	-1.229291
C	0.455198	1.389826	-0.004279
C	1.922724	1.038379	-1.418722
C	3.099812	-0.693476	-0.257004
C	-2.559183	-0.136058	0.211754
C	2.840685	0.921799	-2.478192
C	-3.490618	-0.338506	1.233598
C	-2.030498	-1.263642	-0.418331
C	3.807074	-0.016893	-2.296286
C	4.167463	-2.398607	0.953188
C	-3.848022	-1.616447	1.631427
C	-2.397379	-2.544711	-0.046880
C	-3.297105	-2.712605	0.991432
C	3.994270	-3.065286	2.294101
H	-2.246630	1.411705	-1.144664
H	2.765129	1.538573	-3.359261
H	4.080177	-3.113428	0.132664
H	5.141559	-1.913985	0.866351
H	-4.562532	-1.746306	2.431491
H	-1.975513	-3.397321	-0.559184
H	-3.580737	-3.710149	1.297425
H	4.095401	-2.353452	3.111939
H	3.023409	-3.551464	2.378258
H	4.763505	-3.827365	2.414875

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	1.712818
Cl2	C19	1.727536
S3	O6	1.437016
S3	O7	1.436987
S3	N9	1.667440
S3	C13	1.778553
F4	C20	1.320857
O5	C21	1.438934
O5	C15	1.298991
N8	C14	1.380086
N8	C15	1.359670
N8	N10	1.340856
N9	H26	1.012631
N9	C16	1.402239
N10	C13	1.307481
N11	C14	1.312899
N11	C13	1.340975
N12	C15	1.292238
N12	C20	1.334759
C14	C17	1.406670
C16	C18	1.397398
C16	C19	1.395694
C17	C20	1.359463
C17	H27	1.078147
C18	C22	1.385330
C19	C23	1.383371
C21	C25	1.507483
C21	H29	1.091450
C21	H28	1.091718
C22	C24	1.383714
C22	H30	1.080505
C23	C24	1.384120
C23	H31	1.080449
C24	H32	1.081283
C25	H33	1.088942
C25	H34	1.089047
C25	H35	1.089529

Total SCF energy

	Value	Units
Total Energy	-2419.37592630	Eh
Nuclear Repulsion	2835.97553779	Eh
Electronic Energy	-5255.35146409	Eh
One Electron Energy	-8966.99235697	Eh
Two Electron Energy	3711.64089288	Eh
Potential Energy	-4832.38991112	Eh
Kinetic Energy	2413.01398483	Eh
Virial Ratio	2.00263651
Dispersion correction	-0.019647955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.25229	-12.35621	0.89609
y	-19.05288	16.37168	-2.68119
z	9.75104	-10.21098	-0.45994
μ [Debye]			7.28007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.3759263	Eh
Final Single Point Energy	-2419.39557425
Nuclear Repulsion	2835.97553779	Eh
Dispersion correction	-0.019647955	Eh

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